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 1gar_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIVVLISGN GSNLQAIIDA CKTNKIKGTV RAVFSNKADA FGLERARQAG DATA SEQUENCE IATHTLIASA FDSREAYDRE LIHEIDMYAP DVVVLAGFMR ILSPAFVSHY DATA SEQUENCE AGRLLNIHPS LLPKYPGLHT HRXXXXNGDE EHGTSVHFVT DELDGGPVIL DATA SEQUENCE QAKVPVFAGD SEDDITARVQ TQEHAIYPLV ISWFADGRLK MHENAAWLDG DATA SEQUENCE QRLPPQGYA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.332 55.300 0.053 0.000 0.988 1 M CB 0.000 32.645 32.600 0.075 0.000 1.302 2 N N 1.678 120.414 118.700 0.060 0.000 2.419 2 N HA 0.691 5.434 4.740 0.004 0.000 0.264 2 N C -1.351 174.179 175.510 0.034 0.000 1.031 2 N CA -0.093 52.988 53.050 0.051 0.000 0.951 2 N CB 0.896 39.427 38.487 0.074 0.000 1.101 2 N HN 0.715 nan 8.380 nan 0.000 0.488 3 I N 1.213 121.781 120.570 -0.003 0.000 2.441 3 I HA 0.385 4.558 4.170 0.004 0.000 0.295 3 I C -0.322 175.758 176.117 -0.062 0.000 0.994 3 I CA -1.026 60.244 61.300 -0.049 0.000 1.144 3 I CB 1.838 39.792 38.000 -0.078 0.000 1.314 3 I HN -0.024 nan 8.210 nan 0.000 0.445 4 V N 6.652 126.515 119.914 -0.084 0.000 2.444 4 V HA 0.400 4.523 4.120 0.004 0.000 0.294 4 V C -0.225 175.815 176.094 -0.090 0.000 1.022 4 V CA -0.635 61.630 62.300 -0.058 0.000 0.850 4 V CB 2.148 33.950 31.823 -0.035 0.000 0.992 4 V HN 0.393 nan 8.190 nan 0.000 0.426 5 V N 6.242 126.119 119.914 -0.062 0.000 2.483 5 V HA 0.536 4.658 4.120 0.004 0.000 0.295 5 V C -0.498 175.574 176.094 -0.037 0.000 1.035 5 V CA -0.710 61.539 62.300 -0.085 0.000 0.896 5 V CB 1.755 33.520 31.823 -0.098 0.000 0.986 5 V HN 0.563 nan 8.190 nan 0.000 0.447 6 L N 5.933 127.090 121.223 -0.109 0.000 2.307 6 L HA 0.691 5.034 4.340 0.004 0.000 0.284 6 L C -0.202 176.699 176.870 0.052 0.000 1.023 6 L CA 0.148 54.873 54.840 -0.192 0.000 0.810 6 L CB 1.436 43.023 42.059 -0.786 0.000 1.231 6 L HN 0.696 nan 8.230 nan 0.000 0.423 7 I N -1.658 119.058 120.570 0.243 0.000 3.239 7 I HA 0.728 4.900 4.170 0.004 0.000 0.314 7 I C -0.008 176.353 176.117 0.406 0.000 1.126 7 I CA -0.519 60.961 61.300 0.300 0.000 0.973 7 I CB 2.372 40.464 38.000 0.153 0.000 1.252 7 I HN 0.337 nan 8.210 nan 0.000 0.463 8 S N 0.046 115.887 115.700 0.234 0.000 2.684 8 S HA 0.488 4.960 4.470 0.004 0.000 0.268 8 S C 0.358 175.021 174.600 0.105 0.000 1.075 8 S CA 0.124 58.405 58.200 0.135 0.000 1.184 8 S CB 1.120 64.331 63.200 0.018 0.000 1.129 8 S HN 1.029 nan 8.310 nan 0.000 0.630 9 G N 1.647 110.516 108.800 0.115 0.000 3.366 9 G HA2 0.242 4.205 3.960 0.004 0.000 0.179 9 G HA3 0.242 4.205 3.960 0.004 0.000 0.179 9 G C 0.391 175.377 174.900 0.143 0.000 1.143 9 G CA 0.002 45.169 45.100 0.111 0.000 0.810 9 G HN 0.168 nan 8.290 nan 0.000 0.697 10 N N 0.437 119.230 118.700 0.155 0.000 2.069 10 N HA -0.045 4.698 4.740 0.004 0.000 0.191 10 N C 1.586 177.234 175.510 0.230 0.000 1.031 10 N CA 2.269 55.452 53.050 0.222 0.000 0.852 10 N CB -0.189 38.397 38.487 0.165 0.000 1.018 10 N HN 1.254 nan 8.380 nan 0.000 0.423 11 G N -0.122 108.774 108.800 0.159 0.000 2.130 11 G HA2 -0.259 3.703 3.960 0.004 0.000 0.216 11 G HA3 -0.259 3.703 3.960 0.004 0.000 0.216 11 G C 0.888 175.849 174.900 0.102 0.000 0.999 11 G CA 0.957 46.124 45.100 0.111 0.000 0.686 11 G HN 0.607 nan 8.290 nan 0.000 0.515 12 S N -0.282 115.506 115.700 0.146 0.000 2.402 12 S HA -0.093 4.380 4.470 0.004 0.000 0.229 12 S C 1.911 176.500 174.600 -0.018 0.000 1.021 12 S CA 1.536 59.804 58.200 0.113 0.000 0.974 12 S CB -0.218 63.148 63.200 0.276 0.000 0.800 12 S HN 0.476 nan 8.310 nan 0.000 0.484 13 N N 1.417 120.213 118.700 0.160 0.000 2.216 13 N HA 0.012 4.755 4.740 0.004 0.000 0.183 13 N C 1.757 177.278 175.510 0.019 0.000 1.017 13 N CA 1.232 54.379 53.050 0.161 0.000 0.861 13 N CB -0.465 38.203 38.487 0.301 0.000 0.986 13 N HN 0.456 nan 8.380 nan 0.000 0.428 14 L N 1.944 123.171 121.223 0.006 0.000 2.017 14 L HA -0.176 4.167 4.340 0.004 0.000 0.208 14 L C 2.386 179.203 176.870 -0.088 0.000 1.073 14 L CA 1.853 56.662 54.840 -0.051 0.000 0.745 14 L CB -0.954 41.084 42.059 -0.034 0.000 0.894 14 L HN -0.005 nan 8.230 nan 0.000 0.432 15 Q N 0.064 119.811 119.800 -0.088 0.000 2.084 15 Q HA -0.125 4.217 4.340 0.004 0.000 0.202 15 Q C 2.180 178.096 176.000 -0.139 0.000 0.978 15 Q CA 2.214 57.955 55.803 -0.104 0.000 0.844 15 Q CB -0.577 28.111 28.738 -0.083 0.000 0.898 15 Q HN 0.658 nan 8.270 nan 0.000 0.426 16 A N -0.124 122.567 122.820 -0.214 0.000 1.972 16 A HA -0.142 4.181 4.320 0.004 0.000 0.219 16 A C 2.062 179.573 177.584 -0.121 0.000 1.169 16 A CA 1.456 53.375 52.037 -0.197 0.000 0.635 16 A CB -0.659 18.186 19.000 -0.258 0.000 0.810 16 A HN 0.488 nan 8.150 nan 0.000 0.446 17 I N -0.636 119.859 120.570 -0.125 0.000 2.233 17 I HA -0.199 3.974 4.170 0.004 0.000 0.243 17 I C 2.272 178.324 176.117 -0.109 0.000 1.093 17 I CA 1.070 62.289 61.300 -0.135 0.000 1.380 17 I CB -0.303 37.584 38.000 -0.188 0.000 1.067 17 I HN 0.270 nan 8.210 nan 0.000 0.413 18 I N 0.978 121.488 120.570 -0.101 0.000 2.163 18 I HA -0.337 3.835 4.170 0.004 0.000 0.243 18 I C 2.039 178.115 176.117 -0.068 0.000 1.085 18 I CA 1.538 62.788 61.300 -0.083 0.000 1.347 18 I CB -0.509 37.441 38.000 -0.082 0.000 1.044 18 I HN 0.268 nan 8.210 nan 0.000 0.408 19 D N 0.995 121.354 120.400 -0.069 0.000 2.144 19 D HA -0.122 4.521 4.640 0.004 0.000 0.200 19 D C 2.213 178.484 176.300 -0.048 0.000 0.978 19 D CA 1.472 55.440 54.000 -0.054 0.000 0.833 19 D CB -0.249 40.518 40.800 -0.054 0.000 0.961 19 D HN 0.363 nan 8.370 nan 0.000 0.470 20 A N 0.128 122.914 122.820 -0.056 0.000 2.015 20 A HA -0.131 4.192 4.320 0.004 0.000 0.219 20 A C 2.368 179.927 177.584 -0.041 0.000 1.163 20 A CA 0.854 52.862 52.037 -0.047 0.000 0.646 20 A CB -0.704 18.261 19.000 -0.059 0.000 0.806 20 A HN 0.327 nan 8.150 nan 0.000 0.448 21 C N -0.761 118.511 119.300 -0.048 0.000 2.467 21 C HA 0.026 4.489 4.460 0.004 0.000 0.279 21 C C 2.631 177.604 174.990 -0.029 0.000 1.347 21 C CA 0.843 59.838 59.018 -0.037 0.000 1.748 21 C CB -0.832 26.882 27.740 -0.044 0.000 1.977 21 C HN 0.593 nan 8.230 nan 0.000 0.501 22 K N 0.850 121.231 120.400 -0.032 0.000 2.026 22 K HA -0.132 4.190 4.320 0.004 0.000 0.208 22 K C 1.769 178.359 176.600 -0.017 0.000 1.048 22 K CA 1.961 58.233 56.287 -0.025 0.000 0.929 22 K CB -0.492 31.991 32.500 -0.027 0.000 0.713 22 K HN 0.627 nan 8.250 nan 0.000 0.439 23 T N -1.411 113.133 114.554 -0.017 0.000 3.317 23 T HA 0.061 4.414 4.350 0.004 0.000 0.250 23 T C 0.290 174.986 174.700 -0.007 0.000 1.106 23 T CA 0.223 62.317 62.100 -0.010 0.000 0.986 23 T CB -0.548 68.314 68.868 -0.010 0.000 1.010 23 T HN 0.296 nan 8.240 nan 0.000 0.560 24 N N 0.591 119.287 118.700 -0.008 0.000 2.693 24 N HA -0.209 4.534 4.740 0.004 0.000 0.249 24 N C 0.875 176.386 175.510 0.001 0.000 1.119 24 N CA 1.048 54.097 53.050 -0.002 0.000 0.717 24 N CB -0.695 37.793 38.487 0.002 0.000 1.071 24 N HN 0.598 nan 8.380 nan 0.000 0.555 25 K N -0.471 119.926 120.400 -0.005 0.000 2.116 25 K HA 0.102 4.424 4.320 0.004 0.000 0.203 25 K C 0.531 177.129 176.600 -0.004 0.000 1.052 25 K CA 0.730 57.015 56.287 -0.003 0.000 0.952 25 K CB 0.366 32.859 32.500 -0.012 0.000 0.729 25 K HN 0.334 nan 8.250 nan 0.000 0.446 26 I N 1.828 122.390 120.570 -0.013 0.000 2.385 26 I HA 0.078 4.250 4.170 0.004 0.000 0.294 26 I C 0.364 176.484 176.117 0.005 0.000 0.988 26 I CA -0.655 60.640 61.300 -0.008 0.000 1.265 26 I CB 1.373 39.354 38.000 -0.031 0.000 1.388 26 I HN -0.092 nan 8.210 nan 0.000 0.480 27 K N 5.729 126.142 120.400 0.022 0.000 2.333 27 K HA 0.449 4.771 4.320 0.004 0.000 0.241 27 K C -0.442 176.172 176.600 0.024 0.000 1.193 27 K CA 0.018 56.318 56.287 0.022 0.000 1.142 27 K CB -0.121 32.397 32.500 0.030 0.000 1.731 27 K HN 0.957 nan 8.250 nan 0.000 0.344 28 G N 0.243 109.051 108.800 0.013 0.000 2.495 28 G HA2 0.313 4.275 3.960 0.004 0.000 0.294 28 G HA3 0.313 4.275 3.960 0.004 0.000 0.294 28 G C -1.555 173.343 174.900 -0.004 0.000 1.397 28 G CA -0.483 44.625 45.100 0.013 0.000 0.790 28 G HN 0.126 nan 8.290 nan 0.000 0.486 29 T N 0.283 114.834 114.554 -0.004 0.000 2.928 29 T HA 0.470 4.822 4.350 0.004 0.000 0.296 29 T C -0.369 174.314 174.700 -0.028 0.000 1.000 29 T CA -0.379 61.713 62.100 -0.014 0.000 0.989 29 T CB 1.787 70.655 68.868 0.000 0.000 1.005 29 T HN 0.554 nan 8.240 nan 0.000 0.442 30 V N 5.159 125.042 119.914 -0.052 0.000 2.397 30 V HA 0.158 4.280 4.120 0.004 0.000 0.262 30 V C 1.403 177.449 176.094 -0.080 0.000 1.047 30 V CA -0.125 62.130 62.300 -0.075 0.000 1.003 30 V CB 0.303 32.070 31.823 -0.094 0.000 1.037 30 V HN 0.732 nan 8.190 nan 0.000 0.480 31 R N 3.151 123.603 120.500 -0.080 0.000 2.173 31 R HA 0.431 4.773 4.340 0.004 0.000 0.208 31 R C 0.506 176.628 176.300 -0.297 0.000 1.035 31 R CA 0.822 56.864 56.100 -0.096 0.000 1.004 31 R CB 0.417 30.732 30.300 0.026 0.000 0.917 31 R HN 0.732 nan 8.270 nan 0.000 0.462 32 A N -0.092 122.521 122.820 -0.345 0.000 2.604 32 A HA 0.588 4.911 4.320 0.004 0.000 0.295 32 A C -1.374 176.064 177.584 -0.244 0.000 1.067 32 A CA -0.530 51.209 52.037 -0.498 0.000 0.683 32 A CB 1.832 20.261 19.000 -0.952 0.000 1.281 32 A HN -0.096 nan 8.150 nan 0.000 0.407 33 V N 1.157 120.902 119.914 -0.282 0.000 2.656 33 V HA 0.682 4.805 4.120 0.004 0.000 0.307 33 V C -1.350 174.586 176.094 -0.264 0.000 1.051 33 V CA -0.319 61.890 62.300 -0.152 0.000 0.893 33 V CB 1.568 33.304 31.823 -0.144 0.000 0.999 33 V HN 0.732 nan 8.190 nan 0.000 0.426 34 F N 2.251 122.169 119.950 -0.054 0.000 2.520 34 F HA 0.735 5.265 4.527 0.004 0.000 0.322 34 F C 0.356 176.196 175.800 0.066 0.000 1.103 34 F CA -0.219 57.783 58.000 0.005 0.000 0.926 34 F CB 2.303 41.267 39.000 -0.062 0.000 1.154 34 F HN 0.434 nan 8.300 nan 0.000 0.453 35 S N 1.502 117.376 115.700 0.290 0.000 2.549 35 S HA 0.326 4.799 4.470 0.004 0.000 0.280 35 S C -0.028 174.802 174.600 0.385 0.000 1.109 35 S CA -0.820 57.574 58.200 0.322 0.000 0.905 35 S CB 0.977 64.282 63.200 0.175 0.000 1.081 35 S HN 0.724 nan 8.310 nan 0.000 0.477 36 N N 2.197 121.133 118.700 0.393 0.000 2.236 36 N HA 0.136 4.878 4.740 0.004 0.000 0.196 36 N C -0.801 174.816 175.510 0.179 0.000 1.114 36 N CA -0.186 53.052 53.050 0.313 0.000 0.859 36 N CB 0.183 38.785 38.487 0.192 0.000 0.982 36 N HN 0.230 nan 8.380 nan 0.000 0.493 37 K N 0.542 121.030 120.400 0.148 0.000 2.463 37 K HA 0.463 4.785 4.320 0.004 0.000 0.255 37 K C 0.086 176.744 176.600 0.096 0.000 0.942 37 K CA -0.531 55.817 56.287 0.102 0.000 0.814 37 K CB 1.954 34.499 32.500 0.076 0.000 1.122 37 K HN 0.004 nan 8.250 nan 0.000 0.425 38 A N 2.123 124.993 122.820 0.083 0.000 2.015 38 A HA -0.148 4.175 4.320 0.004 0.000 0.219 38 A C 1.164 178.781 177.584 0.054 0.000 1.163 38 A CA 1.755 53.831 52.037 0.066 0.000 0.646 38 A CB -0.187 18.849 19.000 0.059 0.000 0.806 38 A HN 0.742 nan 8.150 nan 0.000 0.448 39 D N -0.063 120.373 120.400 0.060 0.000 2.339 39 D HA 0.268 4.910 4.640 0.004 0.000 0.217 39 D C 0.673 177.024 176.300 0.085 0.000 1.050 39 D CA 0.497 54.536 54.000 0.065 0.000 0.856 39 D CB -0.495 40.342 40.800 0.061 0.000 0.922 39 D HN 0.302 nan 8.370 nan 0.000 0.518 40 A N 0.661 123.529 122.820 0.081 0.000 2.561 40 A HA 0.038 4.360 4.320 0.004 0.000 0.251 40 A C 0.608 178.257 177.584 0.108 0.000 1.062 40 A CA -0.392 51.705 52.037 0.100 0.000 0.761 40 A CB -0.589 18.464 19.000 0.088 0.000 0.986 40 A HN 0.246 nan 8.150 nan 0.000 0.510 41 F N 3.223 123.187 119.950 0.023 0.000 2.408 41 F HA -0.010 4.519 4.527 0.004 0.000 0.300 41 F C 1.946 177.752 175.800 0.010 0.000 1.090 41 F CA 1.660 59.669 58.000 0.014 0.000 1.427 41 F CB -0.276 38.733 39.000 0.015 0.000 1.070 41 F HN 0.578 nan 8.300 nan 0.000 0.549 42 G N 0.605 109.364 108.800 -0.067 0.000 2.432 42 G HA2 -0.229 3.734 3.960 0.004 0.000 0.219 42 G HA3 -0.229 3.734 3.960 0.004 0.000 0.219 42 G C 1.730 176.515 174.900 -0.193 0.000 1.135 42 G CA 1.031 46.058 45.100 -0.123 0.000 0.767 42 G HN 0.455 nan 8.290 nan 0.000 0.550 43 L N 0.005 121.133 121.223 -0.159 0.000 2.141 43 L HA -0.008 4.334 4.340 0.004 0.000 0.209 43 L C 2.681 179.410 176.870 -0.235 0.000 1.094 43 L CA 1.238 55.981 54.840 -0.161 0.000 0.763 43 L CB -0.221 41.778 42.059 -0.100 0.000 0.908 43 L HN 0.198 nan 8.230 nan 0.000 0.437 44 E N 0.723 120.699 120.200 -0.374 0.000 2.152 44 E HA -0.147 4.205 4.350 0.004 0.000 0.192 44 E C 2.216 178.553 176.600 -0.438 0.000 0.983 44 E CA 1.120 57.266 56.400 -0.424 0.000 0.818 44 E CB 0.090 29.453 29.700 -0.562 0.000 0.758 44 E HN 0.280 nan 8.360 nan 0.000 0.467 45 R N 0.049 120.233 120.500 -0.527 0.000 2.066 45 R HA -0.005 4.337 4.340 0.004 0.000 0.232 45 R C 2.429 178.608 176.300 -0.202 0.000 1.131 45 R CA 1.270 57.181 56.100 -0.315 0.000 0.955 45 R CB -0.548 29.599 30.300 -0.255 0.000 0.851 45 R HN 0.209 nan 8.270 nan 0.000 0.432 46 A N 1.508 124.212 122.820 -0.194 0.000 1.865 46 A HA -0.219 4.103 4.320 0.004 0.000 0.217 46 A C 2.188 179.684 177.584 -0.145 0.000 1.191 46 A CA 1.482 53.424 52.037 -0.158 0.000 0.623 46 A CB -0.594 18.307 19.000 -0.164 0.000 0.826 46 A HN 0.227 nan 8.150 nan 0.000 0.444 47 R N -0.506 119.902 120.500 -0.152 0.000 2.096 47 R HA -0.223 4.120 4.340 0.004 0.000 0.240 47 R C 2.396 178.636 176.300 -0.099 0.000 1.139 47 R CA 2.146 58.173 56.100 -0.122 0.000 0.952 47 R CB -0.374 29.854 30.300 -0.119 0.000 0.854 47 R HN 0.730 nan 8.270 nan 0.000 0.436 48 Q N -1.053 118.685 119.800 -0.104 0.000 2.226 48 Q HA -0.086 4.257 4.340 0.004 0.000 0.204 48 Q C 1.641 177.601 176.000 -0.066 0.000 0.975 48 Q CA 1.352 57.110 55.803 -0.075 0.000 0.866 48 Q CB 0.097 28.792 28.738 -0.072 0.000 0.915 48 Q HN 0.394 nan 8.270 nan 0.000 0.440 49 A N -0.133 122.639 122.820 -0.080 0.000 2.275 49 A HA 0.324 4.647 4.320 0.004 0.000 0.212 49 A C 1.297 178.841 177.584 -0.068 0.000 1.201 49 A CA 0.599 52.594 52.037 -0.069 0.000 0.843 49 A CB -0.118 18.836 19.000 -0.078 0.000 0.873 49 A HN 0.396 nan 8.150 nan 0.000 0.492 50 G N -0.449 108.307 108.800 -0.073 0.000 2.198 50 G HA2 -0.222 3.740 3.960 0.004 0.000 0.257 50 G HA3 -0.222 3.740 3.960 0.004 0.000 0.257 50 G C -0.076 174.776 174.900 -0.080 0.000 1.042 50 G CA 0.446 45.506 45.100 -0.068 0.000 0.791 50 G HN 0.477 nan 8.290 nan 0.000 0.502 51 I N 0.813 121.320 120.570 -0.105 0.000 2.377 51 I HA 0.591 4.763 4.170 0.004 0.000 0.293 51 I C 1.022 177.040 176.117 -0.164 0.000 0.987 51 I CA -0.727 60.496 61.300 -0.128 0.000 1.185 51 I CB 1.806 39.725 38.000 -0.135 0.000 1.341 51 I HN 0.318 nan 8.210 nan 0.000 0.455 52 A N 4.735 127.444 122.820 -0.185 0.000 2.548 52 A HA 0.307 4.629 4.320 0.004 0.000 0.247 52 A C 0.174 177.543 177.584 -0.357 0.000 1.067 52 A CA 0.536 52.428 52.037 -0.243 0.000 0.757 52 A CB -0.160 18.729 19.000 -0.185 0.000 0.996 52 A HN 0.705 nan 8.150 nan 0.000 0.504 53 T N 2.854 117.170 114.554 -0.396 0.000 2.912 53 T HA 0.637 4.990 4.350 0.004 0.000 0.288 53 T C -0.761 173.591 174.700 -0.581 0.000 1.030 53 T CA -0.287 61.566 62.100 -0.410 0.000 1.020 53 T CB 0.639 69.350 68.868 -0.262 0.000 1.056 53 T HN 0.691 nan 8.240 nan 0.000 0.480 54 H N 0.908 119.682 119.070 -0.493 0.000 2.954 54 H HA 0.357 4.916 4.556 0.004 0.000 0.361 54 H C -0.966 174.258 175.328 -0.173 0.000 1.122 54 H CA -0.492 55.345 56.048 -0.353 0.000 1.217 54 H CB 2.104 31.561 29.762 -0.509 0.000 1.776 54 H HN 0.477 nan 8.280 nan 0.000 0.533 55 T N 4.460 119.072 114.554 0.096 0.000 2.786 55 T HA 0.397 4.750 4.350 0.004 0.000 0.283 55 T C 0.264 175.090 174.700 0.210 0.000 0.992 55 T CA -0.633 61.557 62.100 0.150 0.000 0.954 55 T CB 0.777 69.705 68.868 0.100 0.000 0.934 55 T HN 0.235 nan 8.240 nan 0.000 0.440 56 L N 4.766 126.150 121.223 0.268 0.000 2.298 56 L HA 0.531 4.873 4.340 0.004 0.000 0.284 56 L C -0.513 176.599 176.870 0.402 0.000 1.013 56 L CA -1.025 53.976 54.840 0.267 0.000 0.824 56 L CB 1.134 43.194 42.059 0.002 0.000 1.221 56 L HN 0.419 nan 8.230 nan 0.000 0.418 57 I N 2.366 123.178 120.570 0.403 0.000 2.353 57 I HA 0.233 4.405 4.170 0.004 0.000 0.293 57 I C 1.276 177.704 176.117 0.518 0.000 0.992 57 I CA -0.118 61.406 61.300 0.374 0.000 1.268 57 I CB 1.542 39.670 38.000 0.213 0.000 1.387 57 I HN 0.671 nan 8.210 nan 0.000 0.478 58 A N 5.051 128.129 122.820 0.430 0.000 1.908 58 A HA -0.186 4.137 4.320 0.004 0.000 0.218 58 A C 2.197 179.974 177.584 0.322 0.000 1.181 58 A CA 2.305 54.568 52.037 0.376 0.000 0.627 58 A CB -0.708 18.336 19.000 0.073 0.000 0.818 58 A HN 0.827 nan 8.150 nan 0.000 0.445 59 S N 0.537 116.350 115.700 0.189 0.000 2.402 59 S HA -0.068 4.405 4.470 0.004 0.000 0.233 59 S C 1.936 176.590 174.600 0.089 0.000 1.030 59 S CA 1.215 59.486 58.200 0.118 0.000 1.003 59 S CB -0.717 62.526 63.200 0.072 0.000 0.813 59 S HN 0.973 nan 8.310 nan 0.000 0.477 60 A N 0.295 123.162 122.820 0.079 0.000 2.216 60 A HA 0.331 4.654 4.320 0.004 0.000 0.214 60 A C 0.425 177.792 177.584 -0.362 0.000 1.160 60 A CA 0.470 52.422 52.037 -0.141 0.000 0.725 60 A CB -0.480 18.388 19.000 -0.220 0.000 0.784 60 A HN 0.457 nan 8.150 nan 0.000 0.472 61 F N -2.405 117.609 119.950 0.107 0.000 2.579 61 F HA 0.331 4.861 4.527 0.005 0.000 0.324 61 F C 1.099 176.949 175.800 0.083 0.000 1.058 61 F CA -0.934 57.129 58.000 0.104 0.000 0.944 61 F CB 1.189 40.294 39.000 0.175 0.000 1.245 61 F HN 0.013 nan 8.300 nan 0.000 0.477 62 D N -0.258 120.298 120.400 0.260 0.000 2.249 62 D HA -0.003 4.640 4.640 0.004 0.000 0.205 62 D C -0.088 176.297 176.300 0.141 0.000 0.962 62 D CA 0.903 54.994 54.000 0.151 0.000 0.860 62 D CB 0.553 41.420 40.800 0.112 0.000 0.955 62 D HN 0.447 nan 8.370 nan 0.000 0.505 63 S N -1.667 114.139 115.700 0.178 0.000 2.570 63 S HA 0.402 4.874 4.470 0.004 0.000 0.270 63 S C 0.559 175.230 174.600 0.118 0.000 1.149 63 S CA -0.907 57.365 58.200 0.119 0.000 0.837 63 S CB 2.120 65.374 63.200 0.090 0.000 1.124 63 S HN -0.075 nan 8.310 nan 0.000 0.465 64 R N 0.954 121.491 120.500 0.063 0.000 2.103 64 R HA -0.154 4.188 4.340 0.004 0.000 0.242 64 R C 2.157 178.490 176.300 0.055 0.000 1.142 64 R CA 1.944 58.060 56.100 0.027 0.000 0.960 64 R CB -0.464 29.831 30.300 -0.008 0.000 0.858 64 R HN 0.910 nan 8.270 nan 0.000 0.439 65 E N 0.756 120.991 120.200 0.058 0.000 2.085 65 E HA -0.201 4.152 4.350 0.004 0.000 0.194 65 E C 1.930 178.566 176.600 0.060 0.000 0.994 65 E CA 1.246 57.681 56.400 0.059 0.000 0.801 65 E CB -0.036 29.695 29.700 0.051 0.000 0.743 65 E HN 0.355 nan 8.360 nan 0.000 0.453 66 A N 0.433 123.304 122.820 0.085 0.000 1.902 66 A HA -0.212 4.111 4.320 0.004 0.000 0.217 66 A C 2.060 179.605 177.584 -0.066 0.000 1.181 66 A CA 1.536 53.638 52.037 0.109 0.000 0.623 66 A CB -0.995 18.154 19.000 0.249 0.000 0.818 66 A HN 0.584 nan 8.150 nan 0.000 0.443 67 Y N 1.093 121.173 120.300 -0.366 0.000 2.114 67 Y HA -0.233 4.319 4.550 0.004 0.000 0.284 67 Y C 1.851 177.482 175.900 -0.447 0.000 1.143 67 Y CA 2.266 59.856 58.100 -0.849 0.000 1.135 67 Y CB -0.337 37.827 38.460 -0.495 0.000 0.980 67 Y HN 0.371 nan 8.280 nan 0.000 0.499 68 D N -0.545 119.910 120.400 0.092 0.000 2.178 68 D HA -0.131 4.511 4.640 0.004 0.000 0.202 68 D C 2.263 178.616 176.300 0.089 0.000 0.974 68 D CA 1.149 55.245 54.000 0.159 0.000 0.841 68 D CB -0.316 40.608 40.800 0.207 0.000 0.953 68 D HN 0.328 nan 8.370 nan 0.000 0.478 69 R N 0.626 121.133 120.500 0.013 0.000 2.073 69 R HA -0.177 4.165 4.340 0.004 0.000 0.234 69 R C 1.956 178.255 176.300 -0.001 0.000 1.134 69 R CA 1.458 57.556 56.100 -0.003 0.000 0.952 69 R CB -0.005 30.297 30.300 0.004 0.000 0.850 69 R HN -0.016 nan 8.270 nan 0.000 0.433 70 E N 0.501 120.667 120.200 -0.056 0.000 2.072 70 E HA -0.170 4.183 4.350 0.004 0.000 0.191 70 E C 1.834 178.422 176.600 -0.021 0.000 0.985 70 E CA 0.915 57.309 56.400 -0.009 0.000 0.801 70 E CB -0.307 29.394 29.700 0.001 0.000 0.750 70 E HN 0.296 nan 8.360 nan 0.000 0.452 71 L N 0.372 121.507 121.223 -0.146 0.000 2.042 71 L HA -0.104 4.239 4.340 0.004 0.000 0.210 71 L C 2.122 178.992 176.870 -0.000 0.000 1.076 71 L CA 1.666 56.439 54.840 -0.111 0.000 0.749 71 L CB -0.490 41.531 42.059 -0.064 0.000 0.893 71 L HN 0.281 nan 8.230 nan 0.000 0.432 72 I N -1.410 119.215 120.570 0.092 0.000 2.252 72 I HA -0.320 3.853 4.170 0.004 0.000 0.245 72 I C 2.490 178.600 176.117 -0.012 0.000 1.102 72 I CA 1.416 62.728 61.300 0.022 0.000 1.385 72 I CB -0.362 37.511 38.000 -0.212 0.000 1.064 72 I HN 0.433 nan 8.210 nan 0.000 0.414 73 H N 1.166 120.201 119.070 -0.057 0.000 2.319 73 H HA -0.197 4.361 4.556 0.004 0.000 0.299 73 H C 2.090 177.407 175.328 -0.019 0.000 1.092 73 H CA 2.143 58.168 56.048 -0.037 0.000 1.302 73 H CB 0.058 29.804 29.762 -0.026 0.000 1.373 73 H HN 0.321 nan 8.280 nan 0.000 0.497 74 E N -0.169 119.994 120.200 -0.062 0.000 2.107 74 E HA -0.094 4.259 4.350 0.004 0.000 0.191 74 E C 2.430 179.090 176.600 0.101 0.000 0.982 74 E CA 1.067 57.458 56.400 -0.015 0.000 0.809 74 E CB 0.063 29.853 29.700 0.150 0.000 0.756 74 E HN 0.553 nan 8.360 nan 0.000 0.459 75 I N 1.647 122.164 120.570 -0.089 0.000 2.286 75 I HA -0.236 3.936 4.170 0.004 0.000 0.248 75 I C 1.486 177.672 176.117 0.116 0.000 1.115 75 I CA 1.015 62.284 61.300 -0.053 0.000 1.392 75 I CB -0.166 37.668 38.000 -0.277 0.000 1.065 75 I HN -0.012 nan 8.210 nan 0.000 0.418 76 D N 0.387 120.805 120.400 0.030 0.000 2.317 76 D HA -0.062 4.581 4.640 0.004 0.000 0.211 76 D C 2.250 178.498 176.300 -0.086 0.000 0.966 76 D CA 0.739 54.754 54.000 0.025 0.000 0.876 76 D CB -0.038 40.771 40.800 0.015 0.000 0.927 76 D HN 0.313 nan 8.370 nan 0.000 0.519 77 M N -0.718 118.742 119.600 -0.233 0.000 2.279 77 M HA -0.161 4.321 4.480 0.004 0.000 0.264 77 M C 0.861 176.863 176.300 -0.497 0.000 1.062 77 M CA 1.163 56.201 55.300 -0.436 0.000 1.099 77 M CB -0.252 31.944 32.600 -0.673 0.000 1.394 77 M HN 0.072 nan 8.290 nan 0.000 0.426 78 Y N 0.199 120.522 120.300 0.038 0.000 2.493 78 Y HA 0.472 5.025 4.550 0.004 0.000 0.275 78 Y C 1.134 177.054 175.900 0.034 0.000 1.183 78 Y CA -0.246 57.884 58.100 0.049 0.000 1.258 78 Y CB -0.690 37.821 38.460 0.085 0.000 1.108 78 Y HN 0.262 nan 8.280 nan 0.000 0.521 79 A N 1.320 124.192 122.820 0.086 0.000 2.261 79 A HA -0.201 4.121 4.320 0.004 0.000 0.282 79 A C -2.367 175.273 177.584 0.094 0.000 1.403 79 A CA -0.110 51.970 52.037 0.072 0.000 0.753 79 A CB -1.532 17.495 19.000 0.045 0.000 1.125 79 A HN 0.261 nan 8.150 nan 0.000 0.358 80 P HA 0.228 nan 4.420 nan 0.000 0.275 80 P C 0.023 177.374 177.300 0.084 0.000 1.227 80 P CA -0.042 63.101 63.100 0.073 0.000 0.781 80 P CB 0.873 32.577 31.700 0.006 0.000 0.906 81 D N 0.615 121.073 120.400 0.096 0.000 2.388 81 D HA 0.085 4.728 4.640 0.004 0.000 0.208 81 D C 0.279 176.699 176.300 0.199 0.000 1.035 81 D CA 0.598 54.700 54.000 0.169 0.000 0.875 81 D CB 1.066 41.981 40.800 0.193 0.000 0.984 81 D HN 0.124 nan 8.370 nan 0.000 0.508 82 V N 0.754 120.690 119.914 0.037 0.000 3.049 82 V HA 0.412 4.534 4.120 0.004 0.000 0.309 82 V C -1.527 174.447 176.094 -0.201 0.000 1.148 82 V CA -0.639 61.555 62.300 -0.177 0.000 0.990 82 V CB 2.846 34.461 31.823 -0.347 0.000 1.039 82 V HN -0.261 nan 8.190 nan 0.000 0.430 83 V N 5.614 125.368 119.914 -0.267 0.000 2.525 83 V HA 0.524 4.646 4.120 0.004 0.000 0.299 83 V C -0.601 175.355 176.094 -0.230 0.000 1.034 83 V CA -0.525 61.602 62.300 -0.288 0.000 0.863 83 V CB 2.011 33.544 31.823 -0.483 0.000 0.999 83 V HN 0.656 nan 8.190 nan 0.000 0.423 84 V N 6.503 126.289 119.914 -0.213 0.000 2.398 84 V HA 0.470 4.592 4.120 0.004 0.000 0.286 84 V C -0.147 175.891 176.094 -0.093 0.000 1.026 84 V CA -0.534 61.654 62.300 -0.186 0.000 0.868 84 V CB 1.701 33.326 31.823 -0.329 0.000 0.982 84 V HN 0.635 nan 8.190 nan 0.000 0.443 85 L N 4.783 126.022 121.223 0.026 0.000 2.255 85 L HA 0.710 5.053 4.340 0.004 0.000 0.289 85 L C 0.395 177.392 176.870 0.211 0.000 1.046 85 L CA -0.248 54.639 54.840 0.079 0.000 0.816 85 L CB 1.190 43.313 42.059 0.107 0.000 1.197 85 L HN 0.730 nan 8.230 nan 0.000 0.427 86 A N 2.785 125.727 122.820 0.205 0.000 2.709 86 A HA 0.615 4.938 4.320 0.004 0.000 0.332 86 A C 0.796 178.505 177.584 0.209 0.000 1.241 86 A CA 0.080 52.273 52.037 0.260 0.000 0.782 86 A CB 0.533 19.658 19.000 0.210 0.000 1.109 86 A HN 0.964 nan 8.150 nan 0.000 0.472 87 G N 0.463 109.379 108.800 0.193 0.000 2.149 87 G HA2 -0.215 3.747 3.960 0.004 0.000 0.235 87 G HA3 -0.215 3.747 3.960 0.004 0.000 0.235 87 G C -0.156 174.854 174.900 0.184 0.000 1.018 87 G CA 0.129 45.322 45.100 0.155 0.000 0.728 87 G HN 1.097 nan 8.290 nan 0.000 0.508 88 F N 1.158 121.137 119.950 0.047 0.000 2.472 88 F HA 0.614 5.143 4.527 0.004 0.000 0.364 88 F C 1.273 177.080 175.800 0.011 0.000 1.090 88 F CA -1.244 56.773 58.000 0.028 0.000 1.188 88 F CB 0.714 39.722 39.000 0.013 0.000 1.105 88 F HN 0.046 nan 8.300 nan 0.000 0.536 89 M N 5.581 124.917 119.600 -0.440 0.000 2.494 89 M HA 0.197 4.680 4.480 0.004 0.000 0.232 89 M C 0.163 176.218 176.300 -0.409 0.000 1.137 89 M CA 0.473 55.586 55.300 -0.311 0.000 1.012 89 M CB -0.785 31.689 32.600 -0.210 0.000 1.567 89 M HN 0.413 nan 8.290 nan 0.000 0.486 90 R N -0.147 119.939 120.500 -0.691 0.000 2.604 90 R HA 0.630 4.973 4.340 0.004 0.000 0.287 90 R C -0.405 175.759 176.300 -0.227 0.000 0.970 90 R CA -0.729 55.080 56.100 -0.485 0.000 0.946 90 R CB 2.061 31.979 30.300 -0.637 0.000 1.127 90 R HN 0.090 nan 8.270 nan 0.000 0.473 91 I N 3.043 123.527 120.570 -0.145 0.000 2.474 91 I HA 0.066 4.239 4.170 0.004 0.000 0.287 91 I C -0.222 175.863 176.117 -0.053 0.000 1.048 91 I CA -0.314 60.954 61.300 -0.052 0.000 1.383 91 I CB 0.642 38.620 38.000 -0.035 0.000 1.412 91 I HN 0.159 nan 8.210 nan 0.000 0.531 92 L N 5.492 126.715 121.223 0.000 0.000 2.307 92 L HA 0.323 4.665 4.340 0.004 0.000 0.282 92 L C 0.546 177.469 176.870 0.089 0.000 1.051 92 L CA -0.089 54.733 54.840 -0.030 0.000 0.804 92 L CB 1.335 43.356 42.059 -0.062 0.000 1.197 92 L HN 0.715 nan 8.230 nan 0.000 0.431 93 S N 3.625 119.392 115.700 0.111 0.000 2.589 93 S HA 0.262 4.735 4.470 0.004 0.000 0.265 93 S C -1.724 172.976 174.600 0.168 0.000 1.342 93 S CA -0.817 57.456 58.200 0.121 0.000 1.005 93 S CB 0.599 63.862 63.200 0.105 0.000 0.909 93 S HN 0.490 nan 8.310 nan 0.000 0.555 94 P HA -0.171 nan 4.420 nan 0.000 0.218 94 P C 1.516 178.882 177.300 0.111 0.000 1.154 94 P CA 2.282 65.446 63.100 0.107 0.000 0.872 94 P CB -0.253 31.490 31.700 0.072 0.000 0.790 95 A N -2.309 120.575 122.820 0.107 0.000 1.969 95 A HA -0.156 4.166 4.320 0.004 0.000 0.218 95 A C 2.044 179.679 177.584 0.084 0.000 1.169 95 A CA 1.069 53.150 52.037 0.074 0.000 0.635 95 A CB -1.586 17.444 19.000 0.050 0.000 0.810 95 A HN 0.144 nan 8.150 nan 0.000 0.445 96 F N 0.399 120.380 119.950 0.052 0.000 2.098 96 F HA -0.092 4.437 4.527 0.004 0.000 0.294 96 F C 2.294 178.190 175.800 0.160 0.000 1.107 96 F CA 1.855 59.919 58.000 0.107 0.000 1.234 96 F CB -0.247 38.834 39.000 0.134 0.000 1.002 96 F HN 0.018 nan 8.300 nan 0.000 0.472 97 V N -0.552 119.567 119.914 0.340 0.000 2.282 97 V HA -0.338 3.785 4.120 0.004 0.000 0.249 97 V C 2.597 178.753 176.094 0.103 0.000 1.057 97 V CA 2.179 64.624 62.300 0.241 0.000 1.032 97 V CB -1.225 30.724 31.823 0.211 0.000 0.645 97 V HN 0.511 nan 8.190 nan 0.000 0.447 98 S N -1.570 114.164 115.700 0.058 0.000 2.406 98 S HA -0.228 4.244 4.470 0.004 0.000 0.228 98 S C 2.085 176.636 174.600 -0.081 0.000 1.020 98 S CA 1.265 59.467 58.200 0.002 0.000 0.965 98 S CB -0.552 62.656 63.200 0.012 0.000 0.798 98 S HN 0.774 nan 8.310 nan 0.000 0.488 99 H N -0.949 117.959 119.070 -0.271 0.000 2.387 99 H HA -0.069 4.490 4.556 0.005 0.000 0.299 99 H C 0.219 175.137 175.328 -0.684 0.000 1.090 99 H CA 1.544 57.279 56.048 -0.522 0.000 1.332 99 H CB 0.020 29.324 29.762 -0.764 0.000 1.386 99 H HN 0.545 nan 8.280 nan 0.000 0.516 100 Y N 0.023 120.203 120.300 -0.199 0.000 2.720 100 Y HA 0.390 4.943 4.550 0.004 0.000 0.277 100 Y C 0.651 176.506 175.900 -0.075 0.000 1.144 100 Y CA -0.087 57.903 58.100 -0.184 0.000 1.221 100 Y CB -0.011 38.330 38.460 -0.199 0.000 1.163 100 Y HN 0.145 nan 8.280 nan 0.000 0.537 101 A N 0.632 123.455 122.820 0.005 0.000 2.553 101 A HA 0.368 4.691 4.320 0.004 0.000 0.258 101 A C 1.620 179.213 177.584 0.014 0.000 1.069 101 A CA 1.263 53.313 52.037 0.021 0.000 0.767 101 A CB -0.861 18.130 19.000 -0.015 0.000 0.997 101 A HN 1.096 nan 8.150 nan 0.000 0.512 102 G N 2.278 111.078 108.800 0.000 0.000 2.175 102 G HA2 -0.256 3.707 3.960 0.004 0.000 0.244 102 G HA3 -0.256 3.707 3.960 0.004 0.000 0.244 102 G C 0.479 175.498 174.900 0.199 0.000 0.982 102 G CA 0.494 45.541 45.100 -0.089 0.000 0.641 102 G HN 1.782 nan 8.290 nan 0.000 0.527 103 R N -1.128 119.497 120.500 0.209 0.000 2.635 103 R HA 0.625 4.967 4.340 0.004 0.000 0.393 103 R C -0.651 175.656 176.300 0.012 0.000 1.070 103 R CA -0.620 55.559 56.100 0.132 0.000 1.118 103 R CB 0.127 30.551 30.300 0.207 0.000 1.341 103 R HN 0.551 nan 8.270 nan 0.000 0.628 104 L N 1.623 122.910 121.223 0.106 0.000 2.415 104 L HA 0.520 4.863 4.340 0.004 0.000 0.268 104 L C -1.421 175.473 176.870 0.040 0.000 0.984 104 L CA -0.743 54.129 54.840 0.053 0.000 0.853 104 L CB 1.603 43.758 42.059 0.159 0.000 1.215 104 L HN 0.246 nan 8.230 nan 0.000 0.419 105 L N 3.916 125.084 121.223 -0.092 0.000 2.334 105 L HA 0.675 5.017 4.340 0.004 0.000 0.270 105 L C -0.426 176.381 176.870 -0.106 0.000 1.018 105 L CA -0.734 54.015 54.840 -0.153 0.000 0.811 105 L CB 1.961 43.930 42.059 -0.149 0.000 1.271 105 L HN 0.688 nan 8.230 nan 0.000 0.443 106 N N 0.888 119.423 118.700 -0.275 0.000 2.484 106 N HA 0.529 5.271 4.740 0.004 0.000 0.269 106 N C -1.807 173.447 175.510 -0.426 0.000 1.237 106 N CA -0.555 52.343 53.050 -0.253 0.000 0.838 106 N CB 2.264 40.559 38.487 -0.320 0.000 1.593 106 N HN 0.596 nan 8.380 nan 0.000 0.485 107 I N 2.489 122.829 120.570 -0.383 0.000 2.418 107 I HA 0.422 4.595 4.170 0.004 0.000 0.287 107 I C -0.880 175.176 176.117 -0.102 0.000 1.008 107 I CA -0.570 60.472 61.300 -0.429 0.000 1.104 107 I CB 0.567 38.115 38.000 -0.752 0.000 1.264 107 I HN 0.715 nan 8.210 nan 0.000 0.438 108 H N 6.547 125.600 119.070 -0.028 0.000 2.572 108 H HA 0.514 5.072 4.556 0.004 0.000 0.359 108 H C -2.731 172.576 175.328 -0.036 0.000 1.134 108 H CA -2.909 53.134 56.048 -0.008 0.000 1.187 108 H CB 1.823 31.596 29.762 0.018 0.000 1.597 108 H HN 0.308 nan 8.280 nan 0.000 0.524 109 P HA 0.040 nan 4.420 nan 0.000 0.238 109 P C -0.795 176.475 177.300 -0.051 0.000 1.794 109 P CA 0.128 63.239 63.100 0.019 0.000 1.088 109 P CB -0.144 31.562 31.700 0.011 0.000 1.923 110 S N 2.119 117.766 115.700 -0.088 0.000 2.595 110 S HA 0.423 4.895 4.470 0.004 0.000 0.270 110 S C -0.250 174.267 174.600 -0.138 0.000 1.145 110 S CA -0.903 57.182 58.200 -0.191 0.000 0.825 110 S CB 0.753 63.735 63.200 -0.364 0.000 1.107 110 S HN -0.075 nan 8.310 nan 0.000 0.461 111 L N 0.057 121.209 121.223 -0.119 0.000 2.540 111 L HA 0.519 4.862 4.340 0.004 0.000 0.188 111 L C 1.213 178.036 176.870 -0.077 0.000 1.294 111 L CA 0.162 54.971 54.840 -0.052 0.000 2.669 111 L CB -0.840 41.196 42.059 -0.039 0.000 2.507 111 L HN 0.735 nan 8.230 nan 0.000 1.090 112 L N -0.172 121.009 121.223 -0.070 0.000 2.965 112 L HA 0.434 4.777 4.340 0.004 0.000 0.254 112 L C -1.043 175.774 176.870 -0.090 0.000 1.220 112 L CA 0.587 55.386 54.840 -0.069 0.000 1.023 112 L CB -0.703 41.338 42.059 -0.030 0.000 1.355 112 L HN 0.541 nan 8.230 nan 0.000 0.545 113 P HA 0.098 nan 4.420 nan 0.000 0.535 113 P C -0.170 177.066 177.300 -0.106 0.000 0.694 113 P CA 0.599 63.635 63.100 -0.106 0.000 2.509 113 P CB -0.050 nan 31.700 nan 0.000 1.141 114 K N -1.306 119.031 120.400 -0.104 0.000 2.270 114 K HA 0.804 5.127 4.320 0.004 0.000 0.255 114 K C -0.031 176.480 176.600 -0.148 0.000 0.936 114 K CA 0.292 56.513 56.287 -0.109 0.000 0.809 114 K CB 0.933 nan 32.500 nan 0.000 1.131 114 K HN 1.494 nan 8.250 nan 0.000 0.427 115 Y N -1.613 118.568 120.300 -0.198 0.000 3.091 115 Y HA 0.559 5.112 4.550 0.004 0.000 0.284 115 Y C -0.464 175.081 175.900 -0.592 0.000 1.048 115 Y CA 0.716 58.617 58.100 -0.332 0.000 1.290 115 Y CB -0.122 38.163 38.460 -0.292 0.000 1.331 115 Y HN 1.335 nan 8.280 nan 0.000 0.597 116 P HA -0.254 nan 4.420 nan 0.000 0.039 116 P C 1.385 178.576 177.300 -0.181 0.000 1.111 116 P CA 2.689 65.634 63.100 -0.259 0.000 1.006 116 P CB -1.573 nan 31.700 nan 0.000 1.845 117 G N -2.432 106.233 108.800 -0.226 0.000 2.781 117 G HA2 0.362 4.325 3.960 0.004 0.000 0.157 117 G HA3 0.362 4.325 3.960 0.004 0.000 0.157 117 G C 1.803 176.733 174.900 0.050 0.000 1.823 117 G CA 2.325 47.425 45.100 0.000 0.000 0.932 117 G HN 1.544 nan 8.290 nan 0.000 0.398 118 L N -1.138 120.092 121.223 0.012 0.000 3.451 118 L HA -0.166 4.177 4.340 0.004 0.000 0.057 118 L C 2.862 179.744 176.870 0.020 0.000 4.371 118 L CA 5.323 60.167 54.840 0.007 0.000 0.630 118 L CB -1.882 nan 42.059 nan 0.000 3.504 118 L HN 2.941 nan 8.230 nan 0.000 0.659 119 H N -3.956 115.129 119.070 0.024 0.000 3.045 119 H HA 0.358 4.917 4.556 0.004 0.000 0.273 119 H C 1.935 177.269 175.328 0.009 0.000 1.289 119 H CA 1.936 57.996 56.048 0.020 0.000 1.134 119 H CB -2.463 nan 29.762 nan 0.000 1.290 119 H HN 2.950 nan 8.280 nan 0.000 0.387 120 T N -2.754 111.802 114.554 0.004 0.000 3.057 120 T HA 0.397 4.750 4.350 0.004 0.000 0.254 120 T C 1.990 176.690 174.700 -0.000 0.000 1.094 120 T CA 2.831 64.931 62.100 -0.000 0.000 1.088 120 T CB -0.405 nan 68.868 nan 0.000 0.934 120 T HN 1.871 nan 8.240 nan 0.000 0.497 121 H N -0.156 118.915 119.070 0.002 0.000 2.418 121 H HA 0.746 5.305 4.556 0.004 0.000 0.300 121 H C 1.433 176.764 175.328 0.005 0.000 1.041 121 H CA 1.724 57.773 56.048 0.002 0.000 1.364 121 H CB -0.085 nan 29.762 nan 0.000 1.439 121 H HN 0.912 nan 8.280 nan 0.000 0.540 128 G N -1.479 107.305 108.800 -0.026 0.000 2.427 128 G HA2 0.461 4.424 3.960 0.004 0.000 0.306 128 G HA3 0.461 4.424 3.960 0.004 0.000 0.306 128 G C -0.122 174.764 174.900 -0.024 0.000 1.280 128 G CA 1.133 46.224 45.100 -0.014 0.000 0.837 128 G HN 0.902 nan 8.290 nan 0.000 0.482 129 D N -0.387 120.012 120.400 -0.001 0.000 2.096 129 D HA 0.188 4.831 4.640 0.004 0.000 0.207 129 D C 1.070 177.362 176.300 -0.014 0.000 0.976 129 D CA 2.211 56.208 54.000 -0.005 0.000 0.875 129 D CB 0.216 41.020 40.800 0.005 0.000 1.009 129 D HN 0.771 nan 8.370 nan 0.000 0.449 130 E N -2.300 117.917 120.200 0.028 0.000 1.894 130 E HA 0.242 4.595 4.350 0.004 0.000 0.215 130 E C -1.165 175.497 176.600 0.104 0.000 1.642 130 E CA -0.734 55.687 56.400 0.036 0.000 1.032 130 E CB 0.158 29.853 29.700 -0.009 0.000 1.625 130 E HN -0.161 nan 8.360 nan 0.000 0.591 131 E N 0.288 120.505 120.200 0.028 0.000 4.395 131 E HA -0.134 4.218 4.350 0.004 0.000 0.190 131 E C -1.774 174.743 176.600 -0.138 0.000 1.926 131 E CA 1.616 57.985 56.400 -0.053 0.000 1.001 131 E CB -1.289 28.343 29.700 -0.114 0.000 1.026 131 E HN 0.550 nan 8.360 nan 0.000 0.337 132 H N -0.813 118.217 119.070 -0.067 0.000 3.094 132 H HA 0.725 5.283 4.556 0.004 0.000 0.335 132 H C 0.437 175.731 175.328 -0.057 0.000 1.254 132 H CA -0.125 55.883 56.048 -0.066 0.000 1.240 132 H CB 1.905 31.622 29.762 -0.076 0.000 1.936 132 H HN 0.604 nan 8.280 nan 0.000 0.536 133 G N -0.139 108.695 108.800 0.057 0.000 2.335 133 G HA2 0.440 4.402 3.960 0.004 0.000 0.291 133 G HA3 0.440 4.402 3.960 0.004 0.000 0.291 133 G C -1.482 173.426 174.900 0.014 0.000 1.261 133 G CA 0.004 45.120 45.100 0.027 0.000 0.871 133 G HN 0.619 nan 8.290 nan 0.000 0.491 134 T N -0.503 114.062 114.554 0.019 0.000 3.097 134 T HA 0.691 5.044 4.350 0.004 0.000 0.332 134 T C -0.933 173.799 174.700 0.054 0.000 1.269 134 T CA 0.475 62.595 62.100 0.033 0.000 1.076 134 T CB 1.143 70.007 68.868 -0.007 0.000 1.209 134 T HN 1.727 nan 8.240 nan 0.000 0.474 135 S N 2.200 117.978 115.700 0.129 0.000 2.541 135 S HA 0.786 5.259 4.470 0.004 0.000 0.280 135 S C -0.907 173.651 174.600 -0.071 0.000 1.112 135 S CA -0.814 57.427 58.200 0.069 0.000 0.925 135 S CB 1.653 64.947 63.200 0.157 0.000 1.067 135 S HN 0.590 nan 8.310 nan 0.000 0.479 136 V N 3.470 123.304 119.914 -0.133 0.000 2.407 136 V HA 0.618 4.741 4.120 0.004 0.000 0.278 136 V C -0.226 175.797 176.094 -0.119 0.000 1.037 136 V CA -0.329 61.819 62.300 -0.253 0.000 0.900 136 V CB 0.427 32.093 31.823 -0.262 0.000 0.983 136 V HN 1.153 nan 8.190 nan 0.000 0.459 137 H N 2.260 121.176 119.070 -0.256 0.000 2.980 137 H HA 0.674 5.232 4.556 0.004 0.000 0.367 137 H C -1.308 173.952 175.328 -0.113 0.000 1.206 137 H CA -1.062 54.890 56.048 -0.159 0.000 1.126 137 H CB 0.993 30.672 29.762 -0.138 0.000 1.838 137 H HN 0.321 nan 8.280 nan 0.000 0.552 138 F N 1.429 121.409 119.950 0.049 0.000 2.484 138 F HA 0.255 4.785 4.527 0.004 0.000 0.360 138 F C 0.267 176.085 175.800 0.031 0.000 1.101 138 F CA -0.237 57.767 58.000 0.006 0.000 1.251 138 F CB 0.902 39.962 39.000 0.101 0.000 1.132 138 F HN 0.343 nan 8.300 nan 0.000 0.570 139 V N 3.631 123.639 119.914 0.156 0.000 2.461 139 V HA 0.329 4.451 4.120 0.004 0.000 0.275 139 V C 0.189 176.418 176.094 0.226 0.000 1.047 139 V CA -0.120 62.278 62.300 0.163 0.000 0.955 139 V CB 1.038 32.926 31.823 0.110 0.000 0.988 139 V HN 0.875 nan 8.190 nan 0.000 0.471 140 T N 2.449 117.143 114.554 0.233 0.000 2.858 140 T HA 0.290 4.642 4.350 0.004 0.000 0.285 140 T C 0.735 175.529 174.700 0.157 0.000 1.052 140 T CA -0.613 61.594 62.100 0.178 0.000 1.009 140 T CB 1.579 70.546 68.868 0.165 0.000 1.241 140 T HN 0.648 nan 8.240 nan 0.000 0.542 141 D N 0.620 121.095 120.400 0.124 0.000 2.264 141 D HA -0.053 4.590 4.640 0.004 0.000 0.208 141 D C 0.019 176.374 176.300 0.090 0.000 0.966 141 D CA 0.922 54.985 54.000 0.105 0.000 0.864 141 D CB 0.222 41.073 40.800 0.085 0.000 0.933 141 D HN 0.507 nan 8.370 nan 0.000 0.499 142 E N 1.327 121.581 120.200 0.089 0.000 2.161 142 E HA 0.110 4.463 4.350 0.004 0.000 0.263 142 E C -0.039 176.612 176.600 0.084 0.000 1.185 142 E CA -0.114 56.329 56.400 0.072 0.000 0.938 142 E CB 0.455 30.193 29.700 0.063 0.000 1.023 142 E HN 0.176 nan 8.360 nan 0.000 0.433 143 L N 3.442 124.709 121.223 0.074 0.000 2.578 143 L HA -0.121 4.222 4.340 0.004 0.000 0.279 143 L C 0.578 177.494 176.870 0.078 0.000 1.227 143 L CA 0.572 55.461 54.840 0.081 0.000 0.900 143 L CB 0.284 42.377 42.059 0.056 0.000 1.144 143 L HN 0.731 nan 8.230 nan 0.000 0.496 144 D N 2.739 123.208 120.400 0.116 0.000 3.006 144 D HA -0.190 4.453 4.640 0.004 0.000 0.208 144 D C 0.632 176.915 176.300 -0.029 0.000 1.116 144 D CA 1.592 55.657 54.000 0.108 0.000 0.998 144 D CB -0.738 40.120 40.800 0.097 0.000 1.124 144 D HN 0.833 nan 8.370 nan 0.000 0.413 145 G N -0.728 108.053 108.800 -0.032 0.000 4.683 145 G HA2 0.551 4.513 3.960 0.004 0.000 0.273 145 G HA3 0.551 4.513 3.960 0.004 0.000 0.273 145 G C 0.573 175.468 174.900 -0.007 0.000 1.065 145 G CA 0.215 45.277 45.100 -0.064 0.000 0.837 145 G HN 0.434 nan 8.290 nan 0.000 0.526 146 G N 0.642 109.486 108.800 0.073 0.000 2.588 146 G HA2 0.577 4.540 3.960 0.004 0.000 0.281 146 G HA3 0.577 4.540 3.960 0.004 0.000 0.281 146 G C -2.198 172.835 174.900 0.221 0.000 1.236 146 G CA -1.294 43.932 45.100 0.211 0.000 0.969 146 G HN 0.072 nan 8.290 nan 0.000 0.504 147 P HA 0.056 nan 4.420 nan 0.000 0.262 147 P C 0.116 177.563 177.300 0.246 0.000 1.199 147 P CA -0.043 63.194 63.100 0.228 0.000 0.763 147 P CB 0.759 32.607 31.700 0.247 0.000 0.790 148 V N 5.603 125.610 119.914 0.155 0.000 2.715 148 V HA 0.012 4.134 4.120 0.004 0.000 0.299 148 V C 1.911 178.085 176.094 0.134 0.000 1.054 148 V CA 0.543 62.924 62.300 0.136 0.000 1.077 148 V CB 0.562 32.442 31.823 0.094 0.000 0.972 148 V HN 0.481 nan 8.190 nan 0.000 0.484 149 I N 3.209 123.843 120.570 0.105 0.000 3.565 149 I HA 0.283 4.455 4.170 0.004 0.000 0.287 149 I C -0.106 176.127 176.117 0.193 0.000 1.193 149 I CA 0.639 62.023 61.300 0.139 0.000 1.402 149 I CB 0.579 38.616 38.000 0.061 0.000 1.284 149 I HN 0.394 nan 8.210 nan 0.000 0.454 150 L N 0.325 121.622 121.223 0.123 0.000 2.506 150 L HA 0.488 4.831 4.340 0.004 0.000 0.257 150 L C -1.563 175.354 176.870 0.078 0.000 0.964 150 L CA -0.142 54.784 54.840 0.144 0.000 0.836 150 L CB 2.041 44.158 42.059 0.097 0.000 1.384 150 L HN 0.046 nan 8.230 nan 0.000 0.410 151 Q N 2.326 122.179 119.800 0.088 0.000 2.528 151 Q HA 0.961 5.303 4.340 0.004 0.000 0.289 151 Q C -1.522 174.511 176.000 0.055 0.000 1.091 151 Q CA -1.135 54.705 55.803 0.060 0.000 0.797 151 Q CB 2.573 31.348 28.738 0.061 0.000 1.466 151 Q HN 0.819 nan 8.270 nan 0.000 0.436 152 A N 1.339 124.181 122.820 0.037 0.000 2.465 152 A HA 0.584 4.907 4.320 0.004 0.000 0.292 152 A C -1.631 175.967 177.584 0.023 0.000 1.041 152 A CA -0.843 51.213 52.037 0.033 0.000 0.718 152 A CB 1.074 20.088 19.000 0.023 0.000 1.266 152 A HN 0.478 nan 8.150 nan 0.000 0.403 153 K N 0.792 121.204 120.400 0.021 0.000 2.172 153 K HA 0.583 4.905 4.320 0.004 0.000 0.276 153 K C -0.611 175.990 176.600 0.003 0.000 1.013 153 K CA -0.373 55.920 56.287 0.012 0.000 0.913 153 K CB 1.734 34.237 32.500 0.004 0.000 1.055 153 K HN 0.310 nan 8.250 nan 0.000 0.461 154 V N 5.308 125.220 119.914 -0.002 0.000 2.328 154 V HA 0.268 4.391 4.120 0.004 0.000 0.278 154 V C -2.218 173.807 176.094 -0.115 0.000 1.021 154 V CA -2.180 60.099 62.300 -0.035 0.000 0.838 154 V CB 1.205 33.016 31.823 -0.020 0.000 0.999 154 V HN 0.628 nan 8.190 nan 0.000 0.447 155 P HA 0.068 nan 4.420 nan 0.000 0.261 155 P C -0.463 176.357 177.300 -0.800 0.000 1.183 155 P CA 0.354 63.185 63.100 -0.449 0.000 0.761 155 P CB 0.428 31.901 31.700 -0.378 0.000 0.785 156 V N 4.583 124.045 119.914 -0.753 0.000 2.716 156 V HA 0.525 4.648 4.120 0.004 0.000 0.304 156 V C 0.036 175.607 176.094 -0.872 0.000 1.053 156 V CA -0.153 61.758 62.300 -0.648 0.000 0.984 156 V CB 0.750 32.366 31.823 -0.345 0.000 1.021 156 V HN 0.347 nan 8.190 nan 0.000 0.467 157 F N -0.327 119.590 119.950 -0.055 0.000 2.650 157 F HA 0.710 5.239 4.527 0.004 0.000 0.320 157 F C 1.040 176.821 175.800 -0.031 0.000 1.091 157 F CA -0.319 57.660 58.000 -0.035 0.000 0.962 157 F CB 1.402 40.383 39.000 -0.032 0.000 1.363 157 F HN 0.491 nan 8.300 nan 0.000 0.482 158 A N 0.671 123.597 122.820 0.177 0.000 1.855 158 A HA 0.147 4.469 4.320 0.004 0.000 0.215 158 A C 1.666 179.291 177.584 0.067 0.000 1.191 158 A CA 1.466 53.554 52.037 0.084 0.000 0.613 158 A CB -1.294 17.744 19.000 0.063 0.000 0.829 158 A HN 0.899 nan 8.150 nan 0.000 0.442 159 G N 0.663 109.507 108.800 0.074 0.000 3.213 159 G HA2 0.439 4.402 3.960 0.004 0.000 0.263 159 G HA3 0.439 4.402 3.960 0.004 0.000 0.263 159 G C -1.041 173.896 174.900 0.061 0.000 0.829 159 G CA -0.156 44.971 45.100 0.045 0.000 1.983 159 G HN 0.266 nan 8.290 nan 0.000 0.616 160 D N -0.058 120.377 120.400 0.058 0.000 2.671 160 D HA 0.520 5.162 4.640 0.004 0.000 0.232 160 D C 0.040 176.348 176.300 0.012 0.000 1.114 160 D CA -0.285 53.742 54.000 0.045 0.000 0.858 160 D CB 2.139 42.964 40.800 0.043 0.000 1.544 160 D HN 0.314 nan 8.370 nan 0.000 0.471 161 S N 0.142 115.844 115.700 0.004 0.000 2.739 161 S HA 0.400 4.873 4.470 0.004 0.000 0.306 161 S C 1.035 175.628 174.600 -0.013 0.000 1.115 161 S CA -0.590 57.608 58.200 -0.003 0.000 0.985 161 S CB 1.770 64.971 63.200 0.001 0.000 1.133 161 S HN 0.330 nan 8.310 nan 0.000 0.541 162 E N 1.643 121.839 120.200 -0.008 0.000 2.118 162 E HA -0.229 4.123 4.350 0.004 0.000 0.195 162 E C 1.274 177.869 176.600 -0.008 0.000 0.992 162 E CA 1.927 58.322 56.400 -0.007 0.000 0.804 162 E CB -0.907 28.795 29.700 0.003 0.000 0.741 162 E HN 0.787 nan 8.360 nan 0.000 0.458 163 D N 0.701 121.098 120.400 -0.005 0.000 2.178 163 D HA -0.185 4.458 4.640 0.004 0.000 0.202 163 D C 0.896 177.193 176.300 -0.005 0.000 0.974 163 D CA 1.170 55.167 54.000 -0.004 0.000 0.841 163 D CB -0.296 40.503 40.800 -0.002 0.000 0.953 163 D HN 0.072 nan 8.370 nan 0.000 0.478 164 D N 1.053 121.450 120.400 -0.004 0.000 2.097 164 D HA -0.097 4.545 4.640 0.004 0.000 0.195 164 D C 2.346 178.639 176.300 -0.013 0.000 0.989 164 D CA 0.502 54.503 54.000 0.002 0.000 0.827 164 D CB -0.122 40.688 40.800 0.017 0.000 0.966 164 D HN 0.225 nan 8.370 nan 0.000 0.456 165 I N 1.081 121.623 120.570 -0.047 0.000 2.142 165 I HA -0.211 3.961 4.170 0.004 0.000 0.240 165 I C 2.294 178.378 176.117 -0.055 0.000 1.078 165 I CA 1.239 62.478 61.300 -0.100 0.000 1.343 165 I CB -1.558 36.333 38.000 -0.181 0.000 1.046 165 I HN 0.012 nan 8.210 nan 0.000 0.405 166 T N 1.512 116.050 114.554 -0.026 0.000 2.708 166 T HA -0.125 4.228 4.350 0.004 0.000 0.266 166 T C 2.088 176.774 174.700 -0.023 0.000 1.037 166 T CA 1.671 63.764 62.100 -0.012 0.000 1.146 166 T CB -0.379 68.487 68.868 -0.003 0.000 0.865 166 T HN 0.464 nan 8.240 nan 0.000 0.435 167 A N 1.533 124.342 122.820 -0.018 0.000 1.883 167 A HA -0.136 4.186 4.320 0.004 0.000 0.217 167 A C 2.312 179.878 177.584 -0.030 0.000 1.186 167 A CA 1.879 53.904 52.037 -0.019 0.000 0.624 167 A CB -0.623 18.375 19.000 -0.003 0.000 0.822 167 A HN 0.401 nan 8.150 nan 0.000 0.444 168 R N -0.547 119.942 120.500 -0.019 0.000 2.081 168 R HA -0.099 4.243 4.340 0.004 0.000 0.235 168 R C 1.997 178.277 176.300 -0.033 0.000 1.131 168 R CA 1.654 57.747 56.100 -0.012 0.000 0.960 168 R CB -0.386 29.916 30.300 0.004 0.000 0.856 168 R HN 0.356 nan 8.270 nan 0.000 0.436 169 V N 0.755 120.645 119.914 -0.040 0.000 2.261 169 V HA -0.288 3.835 4.120 0.004 0.000 0.246 169 V C 2.454 178.491 176.094 -0.095 0.000 1.047 169 V CA 2.096 64.371 62.300 -0.041 0.000 1.015 169 V CB -0.672 31.142 31.823 -0.015 0.000 0.642 169 V HN 0.467 nan 8.190 nan 0.000 0.446 170 Q N -0.303 119.417 119.800 -0.133 0.000 2.135 170 Q HA -0.223 4.119 4.340 0.004 0.000 0.204 170 Q C 2.257 177.980 176.000 -0.463 0.000 0.981 170 Q CA 2.250 57.877 55.803 -0.294 0.000 0.856 170 Q CB -0.176 28.429 28.738 -0.221 0.000 0.902 170 Q HN 0.708 nan 8.270 nan 0.000 0.425 171 T N 0.359 114.781 114.554 -0.220 0.000 2.788 171 T HA -0.164 4.189 4.350 0.004 0.000 0.268 171 T C 1.617 176.271 174.700 -0.077 0.000 1.044 171 T CA 1.390 63.422 62.100 -0.113 0.000 1.139 171 T CB -0.119 68.738 68.868 -0.018 0.000 0.867 171 T HN 0.218 nan 8.240 nan 0.000 0.454 172 Q N 0.884 120.641 119.800 -0.070 0.000 2.187 172 Q HA 0.024 4.367 4.340 0.004 0.000 0.199 172 Q C 2.163 178.140 176.000 -0.037 0.000 0.957 172 Q CA 1.130 56.915 55.803 -0.031 0.000 0.857 172 Q CB -0.132 28.596 28.738 -0.017 0.000 0.929 172 Q HN 0.592 nan 8.270 nan 0.000 0.453 173 E N -0.947 119.198 120.200 -0.091 0.000 2.085 173 E HA -0.226 4.126 4.350 0.004 0.000 0.194 173 E C 1.641 178.294 176.600 0.089 0.000 0.994 173 E CA 1.332 57.702 56.400 -0.051 0.000 0.801 173 E CB -0.194 29.451 29.700 -0.091 0.000 0.743 173 E HN 0.631 nan 8.360 nan 0.000 0.453 174 H N -0.842 118.250 119.070 0.037 0.000 2.521 174 H HA 0.034 4.592 4.556 0.004 0.000 0.286 174 H C 1.889 177.230 175.328 0.021 0.000 1.034 174 H CA 0.270 56.343 56.048 0.041 0.000 1.278 174 H CB 0.211 29.992 29.762 0.032 0.000 1.386 174 H HN 0.174 nan 8.280 nan 0.000 0.567 175 A N 1.084 123.974 122.820 0.117 0.000 1.911 175 A HA -0.001 4.322 4.320 0.004 0.000 0.212 175 A C 2.289 179.873 177.584 0.001 0.000 1.189 175 A CA 0.602 52.668 52.037 0.049 0.000 0.639 175 A CB -0.314 18.706 19.000 0.032 0.000 0.839 175 A HN 0.454 nan 8.150 nan 0.000 0.449 176 I N -4.749 115.819 120.570 -0.002 0.000 2.333 176 I HA -0.056 4.117 4.170 0.004 0.000 0.246 176 I C 2.378 178.470 176.117 -0.042 0.000 1.106 176 I CA 1.229 62.489 61.300 -0.066 0.000 1.411 176 I CB -0.564 37.397 38.000 -0.065 0.000 1.082 176 I HN 0.174 nan 8.210 nan 0.000 0.420 177 Y N 2.565 122.803 120.300 -0.104 0.000 2.128 177 Y HA -0.015 4.537 4.550 0.004 0.000 0.284 177 Y C -0.255 175.555 175.900 -0.150 0.000 1.154 177 Y CA 0.963 58.991 58.100 -0.120 0.000 1.149 177 Y CB -2.019 36.408 38.460 -0.056 0.000 0.976 177 Y HN 0.200 nan 8.280 nan 0.000 0.505 178 P HA -0.183 nan 4.420 nan 0.000 0.218 178 P C 1.914 179.108 177.300 -0.175 0.000 1.148 178 P CA 1.221 64.260 63.100 -0.102 0.000 0.822 178 P CB -0.094 31.565 31.700 -0.069 0.000 0.784 179 L N -0.701 120.370 121.223 -0.253 0.000 2.005 179 L HA -0.107 4.235 4.340 0.004 0.000 0.207 179 L C 2.225 178.595 176.870 -0.834 0.000 1.072 179 L CA 1.810 56.341 54.840 -0.515 0.000 0.744 179 L CB -1.245 40.495 42.059 -0.533 0.000 0.895 179 L HN -0.185 nan 8.230 nan 0.000 0.433 180 V N 0.010 119.537 119.914 -0.646 0.000 2.255 180 V HA -0.325 3.797 4.120 0.004 0.000 0.247 180 V C 2.512 178.512 176.094 -0.156 0.000 1.051 180 V CA 2.288 64.308 62.300 -0.465 0.000 1.018 180 V CB -0.509 31.191 31.823 -0.206 0.000 0.641 180 V HN 0.418 nan 8.190 nan 0.000 0.445 181 I N 1.071 121.566 120.570 -0.124 0.000 2.361 181 I HA -0.227 3.946 4.170 0.004 0.000 0.251 181 I C 2.601 178.736 176.117 0.030 0.000 1.133 181 I CA 1.718 62.985 61.300 -0.055 0.000 1.413 181 I CB -0.487 37.407 38.000 -0.177 0.000 1.073 181 I HN 0.494 nan 8.210 nan 0.000 0.424 182 S N 0.066 115.733 115.700 -0.055 0.000 2.387 182 S HA -0.147 4.325 4.470 0.004 0.000 0.226 182 S C 1.752 176.447 174.600 0.159 0.000 1.026 182 S CA 0.380 58.592 58.200 0.021 0.000 0.972 182 S CB -0.579 62.602 63.200 -0.031 0.000 0.814 182 S HN 0.442 nan 8.310 nan 0.000 0.477 183 W N 1.103 122.431 121.300 0.046 0.000 2.388 183 W HA 0.154 4.818 4.660 0.007 0.000 0.294 183 W C 2.102 178.659 176.519 0.064 0.000 1.212 183 W CA -0.509 56.855 57.345 0.031 0.000 1.271 183 W CB -1.555 27.910 29.460 0.008 0.000 1.126 183 W HN 0.359 nan 8.180 nan 0.000 0.535 184 F N 1.243 121.329 119.950 0.227 0.000 2.095 184 F HA -0.175 4.355 4.527 0.005 0.000 0.298 184 F C 2.400 178.269 175.800 0.114 0.000 1.104 184 F CA 2.678 60.774 58.000 0.159 0.000 1.232 184 F CB -0.694 38.363 39.000 0.095 0.000 0.987 184 F HN -0.159 nan 8.300 nan 0.000 0.475 185 A N -0.553 122.390 122.820 0.206 0.000 1.972 185 A HA -0.172 4.150 4.320 0.004 0.000 0.219 185 A C 1.625 179.225 177.584 0.026 0.000 1.169 185 A CA 1.799 53.901 52.037 0.108 0.000 0.635 185 A CB -0.796 18.271 19.000 0.112 0.000 0.810 185 A HN 0.436 nan 8.150 nan 0.000 0.446 186 D N -0.642 119.787 120.400 0.048 0.000 2.324 186 D HA 0.238 4.881 4.640 0.004 0.000 0.235 186 D C 1.226 177.516 176.300 -0.017 0.000 1.095 186 D CA 0.949 54.967 54.000 0.029 0.000 0.871 186 D CB -0.285 40.559 40.800 0.073 0.000 0.906 186 D HN 0.577 nan 8.370 nan 0.000 0.522 187 G N 1.708 110.455 108.800 -0.088 0.000 2.198 187 G HA2 -0.370 3.593 3.960 0.004 0.000 0.260 187 G HA3 -0.370 3.593 3.960 0.004 0.000 0.260 187 G C 0.986 175.847 174.900 -0.066 0.000 1.025 187 G CA 0.034 45.061 45.100 -0.122 0.000 0.769 187 G HN 0.383 nan 8.290 nan 0.000 0.507 188 R N -1.575 118.910 120.500 -0.025 0.000 2.365 188 R HA 0.402 4.744 4.340 0.004 0.000 0.223 188 R C 0.267 176.604 176.300 0.062 0.000 0.899 188 R CA -0.086 56.014 56.100 0.000 0.000 1.059 188 R CB 0.695 30.964 30.300 -0.052 0.000 1.086 188 R HN 0.346 nan 8.270 nan 0.000 0.522 189 L N 1.254 122.555 121.223 0.130 0.000 2.376 189 L HA 0.446 4.789 4.340 0.004 0.000 0.275 189 L C -1.272 175.832 176.870 0.390 0.000 0.987 189 L CA -0.383 54.648 54.840 0.318 0.000 0.828 189 L CB 1.403 43.740 42.059 0.463 0.000 1.249 189 L HN -0.168 nan 8.230 nan 0.000 0.409 190 K N 4.440 125.108 120.400 0.446 0.000 2.480 190 K HA 0.612 4.934 4.320 0.004 0.000 0.258 190 K C -1.451 175.292 176.600 0.238 0.000 0.990 190 K CA -0.878 55.619 56.287 0.350 0.000 0.857 190 K CB 2.876 35.514 32.500 0.230 0.000 1.384 190 K HN 0.662 nan 8.250 nan 0.000 0.446 191 M N 2.856 122.357 119.600 -0.164 0.000 2.383 191 M HA 0.400 4.882 4.480 0.004 0.000 0.325 191 M C -1.652 174.616 176.300 -0.053 0.000 1.092 191 M CA -0.297 54.803 55.300 -0.333 0.000 0.961 191 M CB 1.169 33.146 32.600 -1.037 0.000 1.672 191 M HN 0.708 nan 8.290 nan 0.000 0.438 192 H N 2.018 121.078 119.070 -0.016 0.000 3.094 192 H HA 0.324 4.882 4.556 0.003 0.000 0.346 192 H C -1.039 174.368 175.328 0.132 0.000 1.238 192 H CA -0.794 55.205 56.048 -0.082 0.000 1.209 192 H CB 0.713 30.297 29.762 -0.297 0.000 1.911 192 H HN 0.776 nan 8.280 nan 0.000 0.540 193 E N 0.495 120.804 120.200 0.181 0.000 2.416 193 E HA -0.267 4.086 4.350 0.004 0.000 0.249 193 E C 0.067 176.762 176.600 0.159 0.000 1.124 193 E CA 1.043 57.547 56.400 0.173 0.000 0.732 193 E CB -1.864 27.980 29.700 0.242 0.000 1.286 193 E HN 0.868 nan 8.360 nan 0.000 0.394 194 N N -1.905 116.866 118.700 0.119 0.000 2.708 194 N HA -0.289 4.453 4.740 0.004 0.000 0.251 194 N C -1.052 174.531 175.510 0.123 0.000 1.017 194 N CA 1.281 54.394 53.050 0.105 0.000 0.742 194 N CB -0.529 38.011 38.487 0.088 0.000 0.943 194 N HN 0.643 nan 8.380 nan 0.000 0.539 195 A N -0.614 122.305 122.820 0.165 0.000 2.449 195 A HA 0.852 5.175 4.320 0.004 0.000 0.302 195 A C -0.208 177.484 177.584 0.179 0.000 1.048 195 A CA -0.140 51.974 52.037 0.128 0.000 0.708 195 A CB 1.540 20.594 19.000 0.088 0.000 1.274 195 A HN 0.674 nan 8.150 nan 0.000 0.410 196 A N 0.889 123.780 122.820 0.119 0.000 2.363 196 A HA 0.618 4.940 4.320 0.004 0.000 0.270 196 A C -1.176 176.368 177.584 -0.068 0.000 1.121 196 A CA -0.013 52.192 52.037 0.279 0.000 0.800 196 A CB -0.123 19.075 19.000 0.330 0.000 1.052 196 A HN 0.782 nan 8.150 nan 0.000 0.493 197 W N 1.746 123.098 121.300 0.086 0.000 2.683 197 W HA 0.566 5.226 4.660 -0.000 0.000 0.329 197 W C -0.636 175.931 176.519 0.080 0.000 1.037 197 W CA -0.337 57.018 57.345 0.018 0.000 1.232 197 W CB 1.704 31.099 29.460 -0.108 0.000 1.390 197 W HN 0.522 nan 8.180 nan 0.000 0.465 198 L N 4.831 126.149 121.223 0.159 0.000 2.325 198 L HA 0.290 4.633 4.340 0.004 0.000 0.281 198 L C -0.365 176.536 176.870 0.050 0.000 1.004 198 L CA -0.485 54.384 54.840 0.048 0.000 0.823 198 L CB 1.448 43.443 42.059 -0.108 0.000 1.236 198 L HN 0.535 nan 8.230 nan 0.000 0.415 199 D N 4.067 124.491 120.400 0.040 0.000 2.751 199 D HA -0.209 4.433 4.640 0.004 0.000 0.233 199 D C 1.082 177.445 176.300 0.106 0.000 1.149 199 D CA 1.348 55.371 54.000 0.039 0.000 0.682 199 D CB -1.013 39.776 40.800 -0.019 0.000 1.068 199 D HN 1.112 nan 8.370 nan 0.000 0.429 200 G N -0.991 107.932 108.800 0.205 0.000 2.205 200 G HA2 -0.383 3.579 3.960 0.004 0.000 0.261 200 G HA3 -0.383 3.579 3.960 0.004 0.000 0.261 200 G C 0.285 175.444 174.900 0.432 0.000 0.980 200 G CA 0.626 45.909 45.100 0.305 0.000 0.632 200 G HN 0.490 nan 8.290 nan 0.000 0.533 201 Q N 0.098 120.044 119.800 0.243 0.000 2.243 201 Q HA 0.613 4.955 4.340 0.004 0.000 0.252 201 Q C 0.592 176.498 176.000 -0.156 0.000 0.909 201 Q CA -0.516 55.336 55.803 0.082 0.000 0.922 201 Q CB 0.771 29.520 28.738 0.020 0.000 1.215 201 Q HN 0.410 nan 8.270 nan 0.000 0.427 202 R N 2.823 122.967 120.500 -0.594 0.000 2.347 202 R HA 0.138 4.481 4.340 0.004 0.000 0.304 202 R C -0.818 175.168 176.300 -0.523 0.000 1.072 202 R CA -0.503 54.904 56.100 -1.155 0.000 0.980 202 R CB 0.334 29.927 30.300 -1.178 0.000 0.986 202 R HN 0.438 nan 8.270 nan 0.000 0.448 203 L N 7.065 128.044 121.223 -0.408 0.000 2.371 203 L HA 0.332 4.674 4.340 0.004 0.000 0.272 203 L C -1.611 175.165 176.870 -0.158 0.000 1.124 203 L CA -2.223 52.515 54.840 -0.169 0.000 0.816 203 L CB 0.452 42.491 42.059 -0.034 0.000 1.129 203 L HN 0.669 nan 8.230 nan 0.000 0.448 204 P HA 0.078 nan 4.420 nan 0.000 0.270 204 P C -2.092 175.187 177.300 -0.035 0.000 1.221 204 P CA -1.032 62.027 63.100 -0.068 0.000 0.788 204 P CB -0.166 31.501 31.700 -0.054 0.000 0.904 205 P HA -0.147 nan 4.420 nan 0.000 0.219 205 P C 1.029 178.341 177.300 0.020 0.000 1.144 205 P CA 1.645 64.745 63.100 0.001 0.000 0.806 205 P CB 0.000 31.699 31.700 -0.002 0.000 0.771 206 Q N -1.663 118.149 119.800 0.020 0.000 2.188 206 Q HA 0.363 4.705 4.340 0.004 0.000 0.212 206 Q C 0.909 176.948 176.000 0.065 0.000 0.846 206 Q CA 0.117 55.942 55.803 0.037 0.000 0.989 206 Q CB 0.511 29.262 28.738 0.021 0.000 1.114 206 Q HN 0.148 nan 8.270 nan 0.000 0.488 207 G N 0.970 109.815 108.800 0.074 0.000 2.484 207 G HA2 -0.334 3.629 3.960 0.004 0.000 0.225 207 G HA3 -0.334 3.629 3.960 0.004 0.000 0.225 207 G C -1.213 173.787 174.900 0.168 0.000 1.250 207 G CA -0.515 44.664 45.100 0.132 0.000 0.926 207 G HN 0.260 nan 8.290 nan 0.000 0.581 208 Y N 2.095 122.449 120.300 0.090 0.000 2.304 208 Y HA 0.570 5.123 4.550 0.004 0.000 0.328 208 Y C 0.750 176.689 175.900 0.064 0.000 1.123 208 Y CA 1.471 59.612 58.100 0.069 0.000 1.218 208 Y CB 0.689 39.228 38.460 0.131 0.000 1.207 208 Y HN 2.589 nan 8.280 nan 0.000 0.495 209 A N 0.000 122.635 122.820 -0.309 0.000 2.254 209 A HA 0.000 4.323 4.320 0.004 0.000 0.244 209 A CA 0.000 51.856 52.037 -0.301 0.000 0.836 209 A CB 0.000 18.815 19.000 -0.308 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486