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 2pbq_1_C DATA FIRST_RESID 4 DATA SEQUENCE KKAVIGVVTI SDRASKGIYE DISGKAIIDY LKDVIITPFE VEYRVIPDER DATA SEQUENCE DLIEKTLIEL ADEKGCSLIL TTGGTGPAPR DVTPEATEAV CEKMLPGFGE DATA SEQUENCE LMRQVSLKQV PTAILSRQTA GIRGSCLIVN LPGKPQSIKV CLDAVMPAIP DATA SEQUENCE YCIDLIGGAY IDTDPNKVKA FR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.641 176.600 0.069 0.000 0.988 4 K CA 0.000 56.319 56.287 0.053 0.000 0.838 4 K CB 0.000 32.532 32.500 0.053 0.000 1.064 5 K N 1.998 122.435 120.400 0.062 0.000 2.218 5 K HA 0.591 4.915 4.320 0.006 0.000 0.276 5 K C -0.541 176.109 176.600 0.083 0.000 1.022 5 K CA -0.423 55.907 56.287 0.073 0.000 0.946 5 K CB 1.650 34.186 32.500 0.060 0.000 1.000 5 K HN 0.444 nan 8.250 nan 0.000 0.468 6 A N 3.409 126.295 122.820 0.109 0.000 2.309 6 A HA 0.434 4.758 4.320 0.006 0.000 0.290 6 A C -0.725 176.948 177.584 0.149 0.000 1.206 6 A CA -0.743 51.365 52.037 0.118 0.000 0.850 6 A CB 0.352 19.431 19.000 0.132 0.000 1.118 6 A HN 0.509 nan 8.150 nan 0.000 0.523 7 V N 4.705 124.687 119.914 0.112 0.000 2.531 7 V HA 0.411 4.535 4.120 0.006 0.000 0.301 7 V C -0.350 175.805 176.094 0.101 0.000 1.034 7 V CA -0.216 62.158 62.300 0.123 0.000 0.865 7 V CB 1.507 33.379 31.823 0.083 0.000 0.995 7 V HN 0.765 nan 8.190 nan 0.000 0.424 8 I N 3.621 124.273 120.570 0.137 0.000 2.406 8 I HA 0.593 4.767 4.170 0.006 0.000 0.290 8 I C 0.795 176.970 176.117 0.096 0.000 0.999 8 I CA -0.409 60.938 61.300 0.077 0.000 1.124 8 I CB 1.956 39.966 38.000 0.017 0.000 1.289 8 I HN 0.725 nan 8.210 nan 0.000 0.441 9 G N 5.313 114.151 108.800 0.063 0.000 2.395 9 G HA2 0.544 4.508 3.960 0.006 0.000 0.283 9 G HA3 0.544 4.508 3.960 0.006 0.000 0.283 9 G C -0.755 174.194 174.900 0.081 0.000 1.178 9 G CA -0.251 44.892 45.100 0.071 0.000 0.837 9 G HN 0.356 nan 8.290 nan 0.000 0.518 10 V N 2.597 122.589 119.914 0.129 0.000 2.409 10 V HA 0.346 4.470 4.120 0.006 0.000 0.290 10 V C -0.421 175.763 176.094 0.150 0.000 1.017 10 V CA -0.620 61.778 62.300 0.164 0.000 0.841 10 V CB 1.609 33.585 31.823 0.255 0.000 1.003 10 V HN 0.548 nan 8.190 nan 0.000 0.426 11 V N 3.653 123.612 119.914 0.075 0.000 2.378 11 V HA 0.418 4.542 4.120 0.006 0.000 0.288 11 V C 0.287 176.396 176.094 0.024 0.000 1.016 11 V CA -0.333 61.974 62.300 0.012 0.000 0.840 11 V CB 1.895 33.712 31.823 -0.011 0.000 0.994 11 V HN 0.845 nan 8.190 nan 0.000 0.431 12 T N 6.685 121.241 114.554 0.004 0.000 2.744 12 T HA 0.580 4.934 4.350 0.006 0.000 0.291 12 T C -0.033 174.666 174.700 -0.001 0.000 0.957 12 T CA 0.054 62.178 62.100 0.039 0.000 1.002 12 T CB 0.403 69.326 68.868 0.093 0.000 0.919 12 T HN 0.418 nan 8.240 nan 0.000 0.468 13 I N 3.453 124.032 120.570 0.015 0.000 2.337 13 I HA 0.478 4.652 4.170 0.006 0.000 0.285 13 I C 0.236 176.364 176.117 0.019 0.000 1.041 13 I CA -0.272 61.029 61.300 0.002 0.000 1.199 13 I CB 0.968 38.969 38.000 0.001 0.000 1.370 13 I HN 0.519 nan 8.210 nan 0.000 0.470 14 S N 4.214 119.916 115.700 0.002 0.000 2.590 14 S HA 0.149 4.623 4.470 0.006 0.000 0.286 14 S C 0.214 174.783 174.600 -0.053 0.000 1.147 14 S CA -0.680 57.525 58.200 0.008 0.000 0.963 14 S CB 1.357 64.598 63.200 0.069 0.000 1.124 14 S HN 0.641 nan 8.310 nan 0.000 0.458 15 D N 3.164 123.535 120.400 -0.049 0.000 2.087 15 D HA -0.101 4.543 4.640 0.006 0.000 0.192 15 D C 1.777 177.990 176.300 -0.144 0.000 0.993 15 D CA 1.386 55.342 54.000 -0.074 0.000 0.828 15 D CB 0.134 40.907 40.800 -0.045 0.000 0.968 15 D HN 0.618 nan 8.370 nan 0.000 0.448 16 R N 0.626 121.002 120.500 -0.207 0.000 2.091 16 R HA -0.106 4.238 4.340 0.006 0.000 0.238 16 R C 2.405 178.332 176.300 -0.621 0.000 1.136 16 R CA 1.373 57.230 56.100 -0.405 0.000 0.959 16 R CB -0.304 29.705 30.300 -0.484 0.000 0.856 16 R HN 0.097 nan 8.270 nan 0.000 0.437 17 A N 0.946 123.369 122.820 -0.661 0.000 1.902 17 A HA -0.196 4.128 4.320 0.006 0.000 0.217 17 A C 2.194 179.653 177.584 -0.208 0.000 1.181 17 A CA 1.960 53.733 52.037 -0.440 0.000 0.623 17 A CB -0.679 18.250 19.000 -0.118 0.000 0.818 17 A HN 0.456 nan 8.150 nan 0.000 0.443 18 S N -0.280 115.324 115.700 -0.159 0.000 2.447 18 S HA -0.083 4.390 4.470 0.006 0.000 0.233 18 S C 1.533 176.072 174.600 -0.101 0.000 1.006 18 S CA 1.360 59.495 58.200 -0.108 0.000 0.957 18 S CB -0.261 62.885 63.200 -0.089 0.000 0.773 18 S HN 0.619 nan 8.310 nan 0.000 0.507 19 K N 0.627 120.949 120.400 -0.129 0.000 2.393 19 K HA 0.291 4.615 4.320 0.006 0.000 0.193 19 K C 1.212 177.755 176.600 -0.095 0.000 1.026 19 K CA 0.364 56.591 56.287 -0.100 0.000 1.064 19 K CB -0.040 32.400 32.500 -0.100 0.000 0.833 19 K HN 0.514 nan 8.250 nan 0.000 0.521 20 G N 1.709 110.437 108.800 -0.120 0.000 2.148 20 G HA2 -0.268 3.695 3.960 0.006 0.000 0.254 20 G HA3 -0.268 3.695 3.960 0.006 0.000 0.254 20 G C 0.741 175.593 174.900 -0.080 0.000 0.981 20 G CA 0.177 45.229 45.100 -0.080 0.000 0.670 20 G HN 0.292 nan 8.290 nan 0.000 0.528 21 I N -0.725 119.753 120.570 -0.153 0.000 2.493 21 I HA 0.109 4.283 4.170 0.006 0.000 0.254 21 I C 1.212 177.341 176.117 0.020 0.000 1.160 21 I CA 1.583 62.828 61.300 -0.091 0.000 1.445 21 I CB -0.219 37.705 38.000 -0.128 0.000 1.086 21 I HN 0.586 nan 8.210 nan 0.000 0.433 22 Y N -0.259 120.050 120.300 0.016 0.000 2.592 22 Y HA 0.438 4.992 4.550 0.006 0.000 0.334 22 Y C -0.587 175.329 175.900 0.027 0.000 1.136 22 Y CA -1.685 56.426 58.100 0.019 0.000 1.042 22 Y CB 0.441 38.911 38.460 0.017 0.000 1.325 22 Y HN 0.043 nan 8.280 nan 0.000 0.457 23 E N 1.030 121.418 120.200 0.314 0.000 2.373 23 E HA 0.050 4.404 4.350 0.006 0.000 0.267 23 E C -1.017 175.751 176.600 0.279 0.000 1.032 23 E CA -0.551 55.982 56.400 0.222 0.000 0.889 23 E CB 1.120 30.897 29.700 0.129 0.000 0.984 23 E HN 0.663 nan 8.360 nan 0.000 0.425 24 D N 3.717 124.253 120.400 0.228 0.000 2.498 24 D HA 0.009 4.653 4.640 0.006 0.000 0.229 24 D C 0.945 177.331 176.300 0.143 0.000 1.188 24 D CA -0.307 53.829 54.000 0.227 0.000 1.028 24 D CB -0.255 40.700 40.800 0.258 0.000 1.087 24 D HN 0.608 nan 8.370 nan 0.000 0.510 25 I N -0.511 120.118 120.570 0.099 0.000 2.928 25 I HA -0.071 4.103 4.170 0.006 0.000 0.266 25 I C 1.519 177.664 176.117 0.047 0.000 1.234 25 I CA 0.043 61.373 61.300 0.049 0.000 1.483 25 I CB -0.048 37.959 38.000 0.013 0.000 1.097 25 I HN 0.032 nan 8.210 nan 0.000 0.455 26 S N 2.108 117.850 115.700 0.070 0.000 2.345 26 S HA -0.012 4.462 4.470 0.006 0.000 0.219 26 S C 2.133 176.780 174.600 0.078 0.000 1.031 26 S CA 1.413 59.652 58.200 0.065 0.000 0.984 26 S CB -0.875 62.371 63.200 0.076 0.000 0.874 26 S HN 0.684 nan 8.310 nan 0.000 0.451 27 G N 1.757 110.635 108.800 0.130 0.000 2.442 27 G HA2 -0.259 3.705 3.960 0.006 0.000 0.219 27 G HA3 -0.259 3.705 3.960 0.006 0.000 0.219 27 G C 1.306 176.208 174.900 0.003 0.000 1.141 27 G CA 1.103 46.291 45.100 0.147 0.000 0.763 27 G HN 0.479 nan 8.290 nan 0.000 0.554 28 K N 0.606 120.998 120.400 -0.015 0.000 2.057 28 K HA 0.022 4.346 4.320 0.006 0.000 0.207 28 K C 2.784 179.386 176.600 0.003 0.000 1.049 28 K CA 1.291 57.551 56.287 -0.044 0.000 0.931 28 K CB -0.341 32.147 32.500 -0.019 0.000 0.714 28 K HN 0.196 nan 8.250 nan 0.000 0.440 29 A N 1.328 124.165 122.820 0.029 0.000 1.933 29 A HA -0.136 4.187 4.320 0.006 0.000 0.218 29 A C 2.077 179.708 177.584 0.079 0.000 1.175 29 A CA 1.477 53.545 52.037 0.051 0.000 0.628 29 A CB -0.521 18.502 19.000 0.039 0.000 0.814 29 A HN 0.364 nan 8.150 nan 0.000 0.444 30 I N -0.439 120.166 120.570 0.058 0.000 2.202 30 I HA -0.234 3.940 4.170 0.006 0.000 0.242 30 I C 2.291 178.475 176.117 0.113 0.000 1.091 30 I CA 1.294 62.636 61.300 0.069 0.000 1.368 30 I CB -0.323 37.707 38.000 0.051 0.000 1.058 30 I HN 0.293 nan 8.210 nan 0.000 0.410 31 I N 0.661 121.274 120.570 0.071 0.000 2.226 31 I HA -0.295 3.879 4.170 0.006 0.000 0.245 31 I C 2.022 178.205 176.117 0.110 0.000 1.100 31 I CA 1.333 62.683 61.300 0.082 0.000 1.374 31 I CB -0.542 37.449 38.000 -0.014 0.000 1.057 31 I HN 0.228 nan 8.210 nan 0.000 0.413 32 D N 0.153 120.603 120.400 0.083 0.000 2.117 32 D HA -0.235 4.409 4.640 0.006 0.000 0.197 32 D C 1.937 178.300 176.300 0.105 0.000 0.987 32 D CA 1.354 55.400 54.000 0.077 0.000 0.829 32 D CB -0.382 40.452 40.800 0.057 0.000 0.961 32 D HN 0.377 nan 8.370 nan 0.000 0.460 33 Y N 1.152 121.467 120.300 0.025 0.000 2.145 33 Y HA -0.148 4.405 4.550 0.006 0.000 0.286 33 Y C 2.188 178.102 175.900 0.024 0.000 1.145 33 Y CA 1.298 59.410 58.100 0.019 0.000 1.148 33 Y CB -0.210 38.255 38.460 0.009 0.000 0.981 33 Y HN -0.086 nan 8.280 nan 0.000 0.507 34 L N -0.042 121.323 121.223 0.236 0.000 2.017 34 L HA -0.246 4.098 4.340 0.006 0.000 0.208 34 L C 2.456 179.431 176.870 0.174 0.000 1.073 34 L CA 1.362 56.273 54.840 0.117 0.000 0.745 34 L CB -0.584 41.512 42.059 0.062 0.000 0.894 34 L HN 0.103 nan 8.230 nan 0.000 0.432 35 K N -0.118 120.441 120.400 0.265 0.000 2.147 35 K HA -0.215 4.108 4.320 0.006 0.000 0.205 35 K C 1.655 178.311 176.600 0.094 0.000 1.049 35 K CA 1.592 58.023 56.287 0.240 0.000 0.936 35 K CB -0.373 32.199 32.500 0.121 0.000 0.722 35 K HN 0.314 nan 8.250 nan 0.000 0.446 36 D N 0.306 120.702 120.400 -0.006 0.000 2.194 36 D HA -0.112 4.532 4.640 0.006 0.000 0.204 36 D C 1.690 177.913 176.300 -0.129 0.000 0.964 36 D CA 0.897 54.846 54.000 -0.084 0.000 0.846 36 D CB 0.435 41.148 40.800 -0.144 0.000 0.962 36 D HN 0.045 nan 8.370 nan 0.000 0.490 37 V N -1.461 118.334 119.914 -0.197 0.000 3.431 37 V HA 0.331 4.454 4.120 0.006 0.000 0.253 37 V C 1.003 177.050 176.094 -0.078 0.000 1.184 37 V CA -0.208 61.979 62.300 -0.187 0.000 1.104 37 V CB -0.278 31.340 31.823 -0.341 0.000 0.799 37 V HN -0.008 nan 8.190 nan 0.000 0.462 38 I N 1.274 121.827 120.570 -0.029 0.000 2.452 38 I HA 0.228 4.402 4.170 0.006 0.000 0.287 38 I C 1.181 177.352 176.117 0.090 0.000 1.079 38 I CA 0.096 61.397 61.300 0.002 0.000 1.387 38 I CB 1.378 39.319 38.000 -0.098 0.000 1.404 38 I HN 0.176 nan 8.210 nan 0.000 0.522 39 I N 3.930 124.527 120.570 0.045 0.000 2.296 39 I HA -0.092 4.082 4.170 0.006 0.000 0.242 39 I C 1.427 177.600 176.117 0.095 0.000 1.087 39 I CA 0.576 61.912 61.300 0.059 0.000 1.393 39 I CB -0.220 37.802 38.000 0.036 0.000 1.093 39 I HN 0.654 nan 8.210 nan 0.000 0.421 40 T N 0.828 115.434 114.554 0.087 0.000 2.855 40 T HA 0.117 4.471 4.350 0.006 0.000 0.314 40 T C -2.183 172.639 174.700 0.204 0.000 1.077 40 T CA -1.210 60.963 62.100 0.121 0.000 1.095 40 T CB -0.110 68.796 68.868 0.064 0.000 0.987 40 T HN 0.045 nan 8.240 nan 0.000 0.546 41 P HA 0.408 nan 4.420 nan 0.000 0.275 41 P C -0.903 176.543 177.300 0.243 0.000 1.228 41 P CA -0.382 62.796 63.100 0.130 0.000 0.786 41 P CB 0.225 31.966 31.700 0.068 0.000 0.927 42 F N -1.669 118.290 119.950 0.016 0.000 2.719 42 F HA 0.596 5.129 4.527 0.009 0.000 0.309 42 F C -1.402 174.409 175.800 0.018 0.000 1.138 42 F CA -1.202 56.809 58.000 0.017 0.000 0.943 42 F CB 1.432 40.440 39.000 0.013 0.000 1.304 42 F HN 0.310 nan 8.300 nan 0.000 0.445 43 E N 1.543 121.841 120.200 0.163 0.000 2.235 43 E HA 0.768 5.122 4.350 0.006 0.000 0.265 43 E C -1.872 174.859 176.600 0.219 0.000 0.940 43 E CA -1.117 55.320 56.400 0.061 0.000 0.819 43 E CB 2.478 32.209 29.700 0.052 0.000 1.206 43 E HN 0.657 nan 8.360 nan 0.000 0.409 44 V N 2.824 122.823 119.914 0.142 0.000 2.604 44 V HA 0.294 4.418 4.120 0.006 0.000 0.305 44 V C -0.794 175.384 176.094 0.139 0.000 1.043 44 V CA -0.751 61.661 62.300 0.185 0.000 0.888 44 V CB 1.822 33.757 31.823 0.187 0.000 0.995 44 V HN 0.640 nan 8.190 nan 0.000 0.429 45 E N 3.654 123.941 120.200 0.144 0.000 2.183 45 E HA 0.262 4.616 4.350 0.006 0.000 0.250 45 E C -1.411 175.292 176.600 0.171 0.000 0.901 45 E CA -0.464 56.010 56.400 0.125 0.000 0.741 45 E CB 1.649 31.398 29.700 0.082 0.000 1.182 45 E HN 0.596 nan 8.360 nan 0.000 0.425 46 Y N 3.643 123.966 120.300 0.038 0.000 2.308 46 Y HA 0.396 4.950 4.550 0.005 0.000 0.329 46 Y C -0.500 175.414 175.900 0.024 0.000 1.111 46 Y CA -0.490 57.630 58.100 0.035 0.000 1.179 46 Y CB 0.712 39.195 38.460 0.038 0.000 1.201 46 Y HN 0.201 nan 8.280 nan 0.000 0.483 47 R N 4.736 124.957 120.500 -0.466 0.000 2.604 47 R HA 0.577 4.921 4.340 0.006 0.000 0.281 47 R C -1.950 174.027 176.300 -0.538 0.000 1.020 47 R CA -1.036 54.792 56.100 -0.453 0.000 0.899 47 R CB 1.812 32.002 30.300 -0.183 0.000 1.205 47 R HN 0.516 nan 8.270 nan 0.000 0.450 48 V N 4.742 124.392 119.914 -0.440 0.000 2.407 48 V HA 0.572 4.696 4.120 0.006 0.000 0.291 48 V C 0.138 176.138 176.094 -0.156 0.000 1.018 48 V CA -0.701 61.435 62.300 -0.273 0.000 0.842 48 V CB 1.658 33.340 31.823 -0.235 0.000 0.996 48 V HN 0.681 nan 8.190 nan 0.000 0.426 49 I N 3.234 123.740 120.570 -0.106 0.000 2.934 49 I HA 0.785 4.959 4.170 0.006 0.000 0.306 49 I C -2.777 173.305 176.117 -0.058 0.000 1.110 49 I CA -2.667 58.587 61.300 -0.077 0.000 1.019 49 I CB 2.902 40.862 38.000 -0.066 0.000 1.227 49 I HN 0.328 nan 8.210 nan 0.000 0.434 50 P HA 0.078 nan 4.420 nan 0.000 0.274 50 P C -0.894 176.388 177.300 -0.031 0.000 1.246 50 P CA -0.072 63.002 63.100 -0.044 0.000 0.795 50 P CB 0.515 32.189 31.700 -0.043 0.000 1.006 51 D N -0.093 120.293 120.400 -0.022 0.000 2.671 51 D HA 0.038 4.682 4.640 0.006 0.000 0.228 51 D C -0.441 175.850 176.300 -0.015 0.000 1.102 51 D CA 0.037 54.029 54.000 -0.014 0.000 1.044 51 D CB -0.712 40.085 40.800 -0.005 0.000 1.113 51 D HN 0.293 nan 8.370 nan 0.000 0.480 52 E N 0.831 121.020 120.200 -0.019 0.000 2.092 52 E HA 0.154 4.507 4.350 0.006 0.000 0.271 52 E C 0.937 177.528 176.600 -0.016 0.000 0.919 52 E CA -0.798 55.592 56.400 -0.017 0.000 0.760 52 E CB 1.810 31.498 29.700 -0.020 0.000 1.106 52 E HN 0.036 nan 8.360 nan 0.000 0.408 53 R N 3.515 124.007 120.500 -0.013 0.000 2.162 53 R HA -0.273 4.071 4.340 0.006 0.000 0.245 53 R C 1.611 177.902 176.300 -0.014 0.000 1.129 53 R CA 2.777 58.869 56.100 -0.013 0.000 0.940 53 R CB -0.327 29.967 30.300 -0.010 0.000 0.875 53 R HN 0.726 nan 8.270 nan 0.000 0.437 54 D N -0.224 120.167 120.400 -0.014 0.000 2.144 54 D HA -0.191 4.453 4.640 0.006 0.000 0.199 54 D C 1.929 178.218 176.300 -0.017 0.000 0.984 54 D CA 1.284 55.275 54.000 -0.014 0.000 0.834 54 D CB -0.476 40.316 40.800 -0.013 0.000 0.955 54 D HN 0.368 nan 8.370 nan 0.000 0.465 55 L N 0.736 121.948 121.223 -0.019 0.000 2.141 55 L HA 0.012 4.356 4.340 0.006 0.000 0.209 55 L C 2.386 179.241 176.870 -0.025 0.000 1.094 55 L CA 1.065 55.891 54.840 -0.023 0.000 0.763 55 L CB -0.474 41.569 42.059 -0.027 0.000 0.908 55 L HN 0.014 nan 8.230 nan 0.000 0.437 56 I N -0.760 119.797 120.570 -0.023 0.000 2.202 56 I HA -0.268 3.906 4.170 0.006 0.000 0.242 56 I C 2.365 178.469 176.117 -0.021 0.000 1.091 56 I CA 1.357 62.643 61.300 -0.023 0.000 1.368 56 I CB -0.393 37.595 38.000 -0.019 0.000 1.058 56 I HN 0.300 nan 8.210 nan 0.000 0.410 57 E N 1.070 121.258 120.200 -0.019 0.000 2.051 57 E HA -0.245 4.109 4.350 0.006 0.000 0.192 57 E C 2.185 178.774 176.600 -0.018 0.000 0.991 57 E CA 1.270 57.660 56.400 -0.018 0.000 0.799 57 E CB -0.055 29.636 29.700 -0.016 0.000 0.748 57 E HN 0.424 nan 8.360 nan 0.000 0.449 58 K N 0.037 120.426 120.400 -0.018 0.000 2.097 58 K HA -0.090 4.234 4.320 0.006 0.000 0.206 58 K C 2.221 178.810 176.600 -0.018 0.000 1.049 58 K CA 1.517 57.794 56.287 -0.017 0.000 0.933 58 K CB -0.063 32.427 32.500 -0.017 0.000 0.717 58 K HN 0.030 nan 8.250 nan 0.000 0.442 59 T N 1.553 116.094 114.554 -0.022 0.000 2.812 59 T HA -0.030 4.324 4.350 0.006 0.000 0.264 59 T C 1.786 176.474 174.700 -0.020 0.000 1.042 59 T CA 0.856 62.942 62.100 -0.024 0.000 1.140 59 T CB -0.101 68.747 68.868 -0.033 0.000 0.870 59 T HN 0.087 nan 8.240 nan 0.000 0.445 60 L N 0.364 121.575 121.223 -0.020 0.000 2.046 60 L HA -0.019 4.325 4.340 0.006 0.000 0.208 60 L C 2.442 179.303 176.870 -0.016 0.000 1.077 60 L CA 1.238 56.066 54.840 -0.019 0.000 0.747 60 L CB -0.568 41.477 42.059 -0.023 0.000 0.896 60 L HN 0.261 nan 8.230 nan 0.000 0.432 61 I N -0.395 120.165 120.570 -0.016 0.000 2.315 61 I HA -0.271 3.903 4.170 0.006 0.000 0.248 61 I C 2.634 178.745 176.117 -0.010 0.000 1.117 61 I CA 1.175 62.468 61.300 -0.013 0.000 1.404 61 I CB -0.246 37.746 38.000 -0.013 0.000 1.071 61 I HN 0.359 nan 8.210 nan 0.000 0.419 62 E N 1.441 121.635 120.200 -0.010 0.000 2.051 62 E HA -0.214 4.140 4.350 0.006 0.000 0.192 62 E C 2.408 179.006 176.600 -0.002 0.000 0.991 62 E CA 1.199 57.595 56.400 -0.007 0.000 0.799 62 E CB 0.006 29.701 29.700 -0.009 0.000 0.748 62 E HN 0.438 nan 8.360 nan 0.000 0.449 63 L N 0.342 121.564 121.223 -0.002 0.000 2.046 63 L HA -0.192 4.152 4.340 0.006 0.000 0.208 63 L C 2.676 179.549 176.870 0.005 0.000 1.077 63 L CA 1.225 56.069 54.840 0.005 0.000 0.747 63 L CB -0.492 41.571 42.059 0.006 0.000 0.896 63 L HN 0.225 nan 8.230 nan 0.000 0.432 64 A N -0.071 122.749 122.820 -0.002 0.000 1.854 64 A HA -0.172 4.151 4.320 0.006 0.000 0.214 64 A C 1.897 179.480 177.584 -0.000 0.000 1.192 64 A CA 1.781 53.816 52.037 -0.003 0.000 0.611 64 A CB -0.471 18.523 19.000 -0.011 0.000 0.832 64 A HN 0.326 nan 8.150 nan 0.000 0.442 65 D N -0.356 120.043 120.400 -0.002 0.000 2.091 65 D HA -0.059 4.584 4.640 0.006 0.000 0.199 65 D C 1.987 178.289 176.300 0.002 0.000 0.980 65 D CA 1.502 55.502 54.000 -0.001 0.000 0.831 65 D CB -0.352 40.446 40.800 -0.003 0.000 0.987 65 D HN 0.633 nan 8.370 nan 0.000 0.460 66 E N -0.083 120.118 120.200 0.003 0.000 2.140 66 E HA 0.005 4.359 4.350 0.006 0.000 0.191 66 E C 1.510 178.116 176.600 0.009 0.000 0.973 66 E CA 0.536 56.939 56.400 0.005 0.000 0.829 66 E CB 0.289 29.991 29.700 0.003 0.000 0.781 66 E HN 0.010 nan 8.360 nan 0.000 0.466 67 K N -0.259 120.148 120.400 0.012 0.000 2.393 67 K HA 0.102 4.426 4.320 0.006 0.000 0.193 67 K C 0.906 177.520 176.600 0.023 0.000 1.026 67 K CA 0.618 56.917 56.287 0.019 0.000 1.064 67 K CB 0.824 33.338 32.500 0.023 0.000 0.833 67 K HN 0.239 nan 8.250 nan 0.000 0.521 68 G N 2.110 110.921 108.800 0.018 0.000 2.249 68 G HA2 -0.296 3.668 3.960 0.006 0.000 0.273 68 G HA3 -0.296 3.668 3.960 0.006 0.000 0.273 68 G C 0.358 175.272 174.900 0.024 0.000 1.036 68 G CA 0.201 45.313 45.100 0.020 0.000 0.824 68 G HN 0.298 nan 8.290 nan 0.000 0.504 69 C N 0.036 119.350 119.300 0.022 0.000 2.679 69 C HA 0.454 4.918 4.460 0.006 0.000 0.417 69 C C 2.013 177.011 174.990 0.014 0.000 1.302 69 C CA 0.560 59.593 59.018 0.025 0.000 1.973 69 C CB 1.179 28.932 27.740 0.021 0.000 2.715 69 C HN 0.572 nan 8.230 nan 0.000 0.628 70 S N 0.585 116.293 115.700 0.014 0.000 2.511 70 S HA 0.247 4.721 4.470 0.006 0.000 0.214 70 S C -0.126 174.466 174.600 -0.015 0.000 0.997 70 S CA 0.022 58.223 58.200 0.002 0.000 0.908 70 S CB -0.041 63.166 63.200 0.012 0.000 0.803 70 S HN 0.634 nan 8.310 nan 0.000 0.504 71 L N 0.913 122.127 121.223 -0.015 0.000 2.505 71 L HA 0.611 4.955 4.340 0.006 0.000 0.259 71 L C -2.100 174.758 176.870 -0.020 0.000 0.952 71 L CA -0.419 54.403 54.840 -0.031 0.000 0.840 71 L CB 1.568 43.603 42.059 -0.041 0.000 1.358 71 L HN -0.004 nan 8.230 nan 0.000 0.409 72 I N 5.456 126.007 120.570 -0.031 0.000 2.512 72 I HA 0.431 4.605 4.170 0.006 0.000 0.287 72 I C -1.194 174.907 176.117 -0.026 0.000 1.069 72 I CA -0.508 60.782 61.300 -0.017 0.000 1.056 72 I CB 1.989 39.978 38.000 -0.019 0.000 1.229 72 I HN 0.434 nan 8.210 nan 0.000 0.429 73 L N 5.858 127.078 121.223 -0.005 0.000 2.305 73 L HA 0.549 4.893 4.340 0.006 0.000 0.284 73 L C 0.252 177.128 176.870 0.010 0.000 1.013 73 L CA -0.501 54.335 54.840 -0.007 0.000 0.819 73 L CB 1.913 43.972 42.059 -0.001 0.000 1.227 73 L HN 0.612 nan 8.230 nan 0.000 0.417 74 T N -1.145 113.408 114.554 -0.001 0.000 2.945 74 T HA 0.608 4.962 4.350 0.006 0.000 0.286 74 T C -0.223 174.486 174.700 0.015 0.000 1.025 74 T CA -0.719 61.386 62.100 0.009 0.000 1.039 74 T CB 2.192 71.057 68.868 -0.005 0.000 1.068 74 T HN 0.497 nan 8.240 nan 0.000 0.497 75 T N -0.017 114.553 114.554 0.028 0.000 2.991 75 T HA 0.651 5.005 4.350 0.006 0.000 0.303 75 T C -0.165 174.557 174.700 0.037 0.000 1.015 75 T CA 0.719 62.839 62.100 0.032 0.000 1.007 75 T CB 0.304 69.201 68.868 0.048 0.000 1.034 75 T HN 2.016 nan 8.240 nan 0.000 0.446 76 G N 1.991 110.809 108.800 0.030 0.000 2.617 76 G HA2 0.421 4.384 3.960 0.006 0.000 0.686 76 G HA3 0.421 4.384 3.960 0.006 0.000 0.686 76 G C 0.571 175.484 174.900 0.022 0.000 1.214 76 G CA 0.356 45.476 45.100 0.034 0.000 0.796 76 G HN 2.161 nan 8.290 nan 0.000 0.654 77 G N -0.734 108.080 108.800 0.023 0.000 2.246 77 G HA2 0.155 4.119 3.960 0.006 0.000 0.273 77 G HA3 0.155 4.119 3.960 0.006 0.000 0.273 77 G C 0.913 175.819 174.900 0.009 0.000 1.055 77 G CA 1.578 46.687 45.100 0.014 0.000 0.851 77 G HN 2.598 nan 8.290 nan 0.000 0.500 78 T N -2.929 111.631 114.554 0.010 0.000 3.200 78 T HA 0.597 4.951 4.350 0.006 0.000 0.284 78 T C 1.245 175.949 174.700 0.007 0.000 1.009 78 T CA 0.843 62.947 62.100 0.007 0.000 0.907 78 T CB 1.174 70.046 68.868 0.006 0.000 1.120 78 T HN 1.246 nan 8.240 nan 0.000 0.534 79 G N 2.258 111.062 108.800 0.008 0.000 2.532 79 G HA2 0.541 4.505 3.960 0.006 0.000 0.291 79 G HA3 0.541 4.505 3.960 0.006 0.000 0.291 79 G C -1.391 173.513 174.900 0.006 0.000 1.349 79 G CA -1.445 43.659 45.100 0.007 0.000 1.038 79 G HN 0.072 nan 8.290 nan 0.000 0.518 80 P HA 0.106 nan 4.420 nan 0.000 0.231 80 P C 0.894 178.197 177.300 0.004 0.000 1.168 80 P CA 0.686 63.789 63.100 0.004 0.000 0.779 80 P CB 0.059 31.761 31.700 0.004 0.000 0.844 81 A N 2.707 125.530 122.820 0.006 0.000 2.561 81 A HA 0.112 4.435 4.320 0.006 0.000 0.234 81 A C -0.677 176.910 177.584 0.005 0.000 1.055 81 A CA -0.635 51.406 52.037 0.006 0.000 0.756 81 A CB -0.620 18.385 19.000 0.008 0.000 0.986 81 A HN 0.123 nan 8.150 nan 0.000 0.505 82 P HA -0.215 nan 4.420 nan 0.000 0.220 82 P C 1.096 178.397 177.300 0.002 0.000 1.148 82 P CA 1.412 64.513 63.100 0.002 0.000 0.803 82 P CB -0.016 31.685 31.700 0.001 0.000 0.782 83 R N -0.469 120.033 120.500 0.003 0.000 2.276 83 R HA 0.049 4.393 4.340 0.006 0.000 0.203 83 R C -0.189 176.112 176.300 0.003 0.000 1.017 83 R CA 0.424 56.526 56.100 0.002 0.000 1.010 83 R CB -0.820 29.482 30.300 0.004 0.000 0.900 83 R HN -0.015 nan 8.270 nan 0.000 0.469 84 D N 2.246 122.649 120.400 0.005 0.000 2.416 84 D HA 0.037 4.681 4.640 0.006 0.000 0.240 84 D C 0.584 176.885 176.300 0.002 0.000 1.250 84 D CA 0.070 54.073 54.000 0.005 0.000 0.967 84 D CB 1.625 42.429 40.800 0.007 0.000 1.059 84 D HN 0.180 nan 8.370 nan 0.000 0.512 85 V N -0.077 119.836 119.914 -0.001 0.000 3.176 85 V HA 0.111 4.235 4.120 0.006 0.000 0.332 85 V C 1.557 177.648 176.094 -0.006 0.000 1.414 85 V CA -0.272 62.026 62.300 -0.004 0.000 1.133 85 V CB 0.278 32.097 31.823 -0.005 0.000 1.088 85 V HN 0.172 nan 8.190 nan 0.000 0.473 86 T N 2.117 116.668 114.554 -0.005 0.000 2.788 86 T HA -0.035 4.319 4.350 0.006 0.000 0.268 86 T C -0.260 174.433 174.700 -0.011 0.000 1.044 86 T CA 2.503 64.598 62.100 -0.008 0.000 1.139 86 T CB -0.851 68.014 68.868 -0.005 0.000 0.867 86 T HN 0.518 nan 8.240 nan 0.000 0.454 87 P HA 0.017 nan 4.420 nan 0.000 0.217 87 P C 1.297 178.589 177.300 -0.012 0.000 1.151 87 P CA 0.955 64.048 63.100 -0.011 0.000 0.828 87 P CB 0.032 31.728 31.700 -0.005 0.000 0.788 88 E N -0.187 120.007 120.200 -0.010 0.000 2.077 88 E HA -0.147 4.207 4.350 0.006 0.000 0.193 88 E C 2.138 178.731 176.600 -0.013 0.000 0.989 88 E CA 1.601 57.995 56.400 -0.010 0.000 0.800 88 E CB -1.101 28.594 29.700 -0.008 0.000 0.746 88 E HN 0.108 nan 8.360 nan 0.000 0.452 89 A N 0.142 122.953 122.820 -0.014 0.000 1.902 89 A HA -0.189 4.135 4.320 0.006 0.000 0.217 89 A C 2.349 179.920 177.584 -0.021 0.000 1.181 89 A CA 2.008 54.035 52.037 -0.016 0.000 0.623 89 A CB -0.959 18.031 19.000 -0.016 0.000 0.818 89 A HN 0.266 nan 8.150 nan 0.000 0.443 90 T N 0.146 114.685 114.554 -0.024 0.000 2.708 90 T HA -0.132 4.222 4.350 0.006 0.000 0.266 90 T C 1.756 176.437 174.700 -0.032 0.000 1.037 90 T CA 1.490 63.570 62.100 -0.032 0.000 1.146 90 T CB -0.286 68.559 68.868 -0.039 0.000 0.865 90 T HN 0.580 nan 8.240 nan 0.000 0.435 91 E N 1.233 121.417 120.200 -0.025 0.000 2.110 91 E HA -0.077 4.277 4.350 0.006 0.000 0.193 91 E C 2.531 179.119 176.600 -0.020 0.000 0.988 91 E CA 1.050 57.437 56.400 -0.022 0.000 0.804 91 E CB -0.236 29.454 29.700 -0.016 0.000 0.745 91 E HN 0.502 nan 8.360 nan 0.000 0.458 92 A N 1.280 124.090 122.820 -0.018 0.000 2.067 92 A HA -0.101 4.223 4.320 0.006 0.000 0.219 92 A C 2.350 179.923 177.584 -0.017 0.000 1.158 92 A CA 1.419 53.447 52.037 -0.016 0.000 0.661 92 A CB -0.288 18.704 19.000 -0.014 0.000 0.801 92 A HN 0.223 nan 8.150 nan 0.000 0.452 93 V N -4.780 115.121 119.914 -0.021 0.000 3.643 93 V HA 0.239 4.363 4.120 0.006 0.000 0.280 93 V C 0.629 176.708 176.094 -0.025 0.000 1.351 93 V CA -0.428 61.859 62.300 -0.022 0.000 1.073 93 V CB -1.206 30.603 31.823 -0.023 0.000 0.863 93 V HN 0.365 nan 8.190 nan 0.000 0.436 94 C N 2.344 121.627 119.300 -0.028 0.000 2.364 94 C HA 0.496 4.960 4.460 0.006 0.000 0.356 94 C C 1.828 176.803 174.990 -0.025 0.000 1.201 94 C CA 0.176 59.174 59.018 -0.032 0.000 2.227 94 C CB 1.490 29.203 27.740 -0.043 0.000 2.387 94 C HN 0.742 nan 8.230 nan 0.000 0.546 95 E N 0.724 120.910 120.200 -0.024 0.000 2.364 95 E HA 0.119 4.473 4.350 0.006 0.000 0.196 95 E C -0.081 176.509 176.600 -0.017 0.000 0.990 95 E CA 0.513 56.902 56.400 -0.018 0.000 0.886 95 E CB 0.499 30.190 29.700 -0.016 0.000 0.866 95 E HN 0.565 nan 8.360 nan 0.000 0.493 96 K N 0.692 121.079 120.400 -0.022 0.000 2.513 96 K HA 0.344 4.668 4.320 0.006 0.000 0.251 96 K C -1.060 175.525 176.600 -0.025 0.000 0.939 96 K CA -0.700 55.576 56.287 -0.017 0.000 0.793 96 K CB 2.008 34.499 32.500 -0.015 0.000 1.241 96 K HN -0.062 nan 8.250 nan 0.000 0.431 97 M N 3.002 122.592 119.600 -0.015 0.000 2.528 97 M HA 0.448 4.932 4.480 0.006 0.000 0.318 97 M C -0.349 175.954 176.300 0.005 0.000 1.195 97 M CA -0.737 54.552 55.300 -0.018 0.000 1.000 97 M CB 0.758 33.352 32.600 -0.010 0.000 1.615 97 M HN 0.460 nan 8.290 nan 0.000 0.469 98 L N 4.200 125.432 121.223 0.014 0.000 2.387 98 L HA 0.284 4.628 4.340 0.006 0.000 0.259 98 L C -1.353 175.606 176.870 0.148 0.000 1.050 98 L CA -1.267 53.634 54.840 0.102 0.000 0.922 98 L CB 1.072 43.227 42.059 0.160 0.000 1.280 98 L HN 0.466 nan 8.230 nan 0.000 0.449 99 P HA -0.171 nan 4.420 nan 0.000 0.219 99 P C 1.484 178.844 177.300 0.100 0.000 1.146 99 P CA 1.269 64.418 63.100 0.083 0.000 0.808 99 P CB 0.359 32.088 31.700 0.048 0.000 0.779 100 G N -0.801 108.065 108.800 0.109 0.000 2.450 100 G HA2 -0.250 3.714 3.960 0.006 0.000 0.220 100 G HA3 -0.250 3.714 3.960 0.006 0.000 0.220 100 G C 1.311 176.225 174.900 0.023 0.000 1.130 100 G CA 0.310 45.435 45.100 0.043 0.000 0.760 100 G HN 0.149 nan 8.290 nan 0.000 0.557 101 F N 1.471 121.416 119.950 -0.009 0.000 2.075 101 F HA 0.057 4.579 4.527 -0.008 0.000 0.297 101 F C 2.938 178.729 175.800 -0.015 0.000 1.113 101 F CA 1.338 59.331 58.000 -0.012 0.000 1.218 101 F CB -0.740 38.252 39.000 -0.012 0.000 0.984 101 F HN 0.172 nan 8.300 nan 0.000 0.472 102 G N -0.618 108.295 108.800 0.188 0.000 2.440 102 G HA2 -0.249 3.715 3.960 0.006 0.000 0.218 102 G HA3 -0.249 3.715 3.960 0.006 0.000 0.218 102 G C 1.520 176.449 174.900 0.048 0.000 1.154 102 G CA 1.045 46.201 45.100 0.094 0.000 0.767 102 G HN 0.356 nan 8.290 nan 0.000 0.552 103 E N -0.408 119.813 120.200 0.035 0.000 2.038 103 E HA -0.129 4.224 4.350 0.006 0.000 0.195 103 E C 2.376 178.968 176.600 -0.013 0.000 1.000 103 E CA 1.039 57.443 56.400 0.006 0.000 0.803 103 E CB -0.237 29.462 29.700 -0.001 0.000 0.750 103 E HN 0.327 nan 8.360 nan 0.000 0.448 104 L N 0.595 121.797 121.223 -0.035 0.000 2.046 104 L HA -0.144 4.200 4.340 0.006 0.000 0.208 104 L C 2.128 178.975 176.870 -0.039 0.000 1.077 104 L CA 1.710 56.515 54.840 -0.060 0.000 0.747 104 L CB -0.285 41.700 42.059 -0.122 0.000 0.896 104 L HN 0.179 nan 8.230 nan 0.000 0.432 105 M N -1.254 118.337 119.600 -0.015 0.000 2.159 105 M HA -0.213 4.271 4.480 0.006 0.000 0.263 105 M C 2.400 178.697 176.300 -0.004 0.000 1.063 105 M CA 1.595 56.894 55.300 -0.002 0.000 1.110 105 M CB -0.386 32.232 32.600 0.030 0.000 1.374 105 M HN 0.209 nan 8.290 nan 0.000 0.411 106 R N -0.272 120.228 120.500 0.000 0.000 2.073 106 R HA -0.091 4.253 4.340 0.006 0.000 0.229 106 R C 2.378 178.672 176.300 -0.009 0.000 1.120 106 R CA 0.935 57.033 56.100 -0.002 0.000 0.967 106 R CB -0.150 30.151 30.300 0.002 0.000 0.862 106 R HN 0.403 nan 8.270 nan 0.000 0.436 107 Q N 0.261 120.053 119.800 -0.014 0.000 2.061 107 Q HA -0.144 4.200 4.340 0.006 0.000 0.204 107 Q C 2.273 178.261 176.000 -0.019 0.000 0.984 107 Q CA 1.479 57.271 55.803 -0.019 0.000 0.846 107 Q CB -0.355 28.367 28.738 -0.027 0.000 0.902 107 Q HN 0.203 nan 8.270 nan 0.000 0.421 108 V N 0.783 120.684 119.914 -0.023 0.000 2.343 108 V HA -0.219 3.905 4.120 0.006 0.000 0.247 108 V C 2.337 178.421 176.094 -0.016 0.000 1.051 108 V CA 1.916 64.203 62.300 -0.022 0.000 1.036 108 V CB -0.647 31.160 31.823 -0.026 0.000 0.654 108 V HN 0.274 nan 8.190 nan 0.000 0.451 109 S N -0.114 115.578 115.700 -0.013 0.000 2.399 109 S HA -0.073 4.401 4.470 0.006 0.000 0.231 109 S C 1.882 176.477 174.600 -0.009 0.000 1.022 109 S CA 1.180 59.374 58.200 -0.010 0.000 0.983 109 S CB -0.359 62.836 63.200 -0.008 0.000 0.803 109 S HN 0.461 nan 8.310 nan 0.000 0.480 110 L N 1.164 122.382 121.223 -0.009 0.000 2.191 110 L HA -0.115 4.229 4.340 0.006 0.000 0.212 110 L C 2.166 179.031 176.870 -0.008 0.000 1.103 110 L CA 1.074 55.909 54.840 -0.008 0.000 0.769 110 L CB -0.360 41.694 42.059 -0.009 0.000 0.908 110 L HN 0.280 nan 8.230 nan 0.000 0.438 111 K N -0.808 119.586 120.400 -0.010 0.000 2.362 111 K HA -0.192 4.132 4.320 0.006 0.000 0.200 111 K C 1.916 178.512 176.600 -0.007 0.000 1.046 111 K CA 0.746 57.027 56.287 -0.009 0.000 0.952 111 K CB 0.093 32.587 32.500 -0.010 0.000 0.753 111 K HN 0.178 nan 8.250 nan 0.000 0.466 112 Q N 0.369 120.165 119.800 -0.007 0.000 2.274 112 Q HA 0.011 4.355 4.340 0.006 0.000 0.198 112 Q C 0.139 176.135 176.000 -0.006 0.000 0.955 112 Q CA 0.626 56.426 55.803 -0.006 0.000 0.859 112 Q CB 0.930 29.664 28.738 -0.006 0.000 0.956 112 Q HN 0.114 nan 8.270 nan 0.000 0.516 113 V N -2.541 117.369 119.914 -0.006 0.000 2.971 113 V HA 0.533 4.657 4.120 0.006 0.000 0.309 113 V C -2.335 173.756 176.094 -0.005 0.000 1.130 113 V CA -1.569 60.728 62.300 -0.005 0.000 0.964 113 V CB 1.923 33.742 31.823 -0.005 0.000 1.029 113 V HN 0.062 nan 8.190 nan 0.000 0.427 114 P HA -0.047 nan 4.420 nan 0.000 0.229 114 P C 1.142 178.441 177.300 -0.003 0.000 1.160 114 P CA 1.620 64.718 63.100 -0.004 0.000 0.777 114 P CB -0.040 31.658 31.700 -0.003 0.000 0.814 115 T N -3.346 111.207 114.554 -0.003 0.000 3.160 115 T HA 0.231 4.585 4.350 0.006 0.000 0.257 115 T C 1.865 176.564 174.700 -0.002 0.000 1.147 115 T CA 0.567 62.666 62.100 -0.002 0.000 1.064 115 T CB -0.661 68.206 68.868 -0.002 0.000 0.949 115 T HN -0.007 nan 8.240 nan 0.000 0.526 116 A N 2.587 125.406 122.820 -0.002 0.000 2.024 116 A HA 0.060 4.383 4.320 0.006 0.000 0.220 116 A C 2.236 179.819 177.584 -0.001 0.000 1.164 116 A CA 1.329 53.365 52.037 -0.002 0.000 0.643 116 A CB -0.929 18.069 19.000 -0.004 0.000 0.806 116 A HN 0.875 nan 8.150 nan 0.000 0.451 117 I N -3.376 117.194 120.570 -0.001 0.000 3.334 117 I HA 0.014 4.188 4.170 0.006 0.000 0.282 117 I C 1.270 177.388 176.117 0.002 0.000 1.313 117 I CA 0.738 62.038 61.300 0.000 0.000 1.396 117 I CB -0.216 37.784 38.000 -0.000 0.000 1.054 117 I HN 0.158 nan 8.210 nan 0.000 0.495 118 L N 0.492 121.716 121.223 0.002 0.000 2.567 118 L HA 0.171 4.515 4.340 0.006 0.000 0.225 118 L C 1.338 178.210 176.870 0.004 0.000 1.119 118 L CA -0.046 54.795 54.840 0.002 0.000 0.871 118 L CB -0.203 41.857 42.059 0.002 0.000 1.036 118 L HN 0.233 nan 8.230 nan 0.000 0.459 119 S N 0.650 116.353 115.700 0.004 0.000 2.528 119 S HA 0.198 4.672 4.470 0.006 0.000 0.277 119 S C 0.965 175.569 174.600 0.008 0.000 1.297 119 S CA -0.384 57.819 58.200 0.006 0.000 1.052 119 S CB 0.575 63.779 63.200 0.006 0.000 0.917 119 S HN 0.288 nan 8.310 nan 0.000 0.492 120 R N 2.620 123.124 120.500 0.008 0.000 2.507 120 R HA 0.169 4.513 4.340 0.006 0.000 0.298 120 R C 0.132 176.437 176.300 0.009 0.000 0.999 120 R CA -0.198 55.907 56.100 0.008 0.000 1.082 120 R CB 0.260 30.562 30.300 0.005 0.000 1.246 120 R HN 0.681 nan 8.270 nan 0.000 0.553 121 Q N 0.892 120.699 119.800 0.012 0.000 2.333 121 Q HA -0.026 4.318 4.340 0.006 0.000 0.299 121 Q C 0.209 176.222 176.000 0.022 0.000 1.067 121 Q CA 1.018 56.830 55.803 0.014 0.000 0.943 121 Q CB 0.903 29.654 28.738 0.021 0.000 1.233 121 Q HN -0.015 nan 8.270 nan 0.000 0.401 122 T N -0.290 114.270 114.554 0.010 0.000 2.654 122 T HA 0.835 5.189 4.350 0.006 0.000 0.289 122 T C -1.990 172.684 174.700 -0.043 0.000 1.062 122 T CA -0.075 62.031 62.100 0.009 0.000 1.041 122 T CB 1.609 70.476 68.868 -0.002 0.000 1.417 122 T HN 0.675 nan 8.240 nan 0.000 0.510 123 A N -0.413 122.351 122.820 -0.095 0.000 2.594 123 A HA 0.894 5.218 4.320 0.006 0.000 0.295 123 A C -0.292 177.163 177.584 -0.216 0.000 1.071 123 A CA -0.026 51.851 52.037 -0.266 0.000 0.685 123 A CB 1.398 19.979 19.000 -0.698 0.000 1.285 123 A HN 1.421 nan 8.150 nan 0.000 0.405 124 G N -0.451 108.215 108.800 -0.222 0.000 2.645 124 G HA2 0.622 4.586 3.960 0.006 0.000 0.292 124 G HA3 0.622 4.586 3.960 0.006 0.000 0.292 124 G C -1.663 173.155 174.900 -0.136 0.000 1.415 124 G CA -0.555 44.459 45.100 -0.143 0.000 0.785 124 G HN 0.791 nan 8.290 nan 0.000 0.483 125 I N 0.182 120.699 120.570 -0.088 0.000 2.474 125 I HA 0.585 4.759 4.170 0.006 0.000 0.294 125 I C 0.018 176.104 176.117 -0.051 0.000 1.005 125 I CA -0.749 60.508 61.300 -0.071 0.000 1.113 125 I CB 2.313 40.279 38.000 -0.055 0.000 1.289 125 I HN 0.354 nan 8.210 nan 0.000 0.436 126 R N 4.669 125.142 120.500 -0.045 0.000 2.468 126 R HA 0.544 4.888 4.340 0.006 0.000 0.302 126 R C 0.357 176.641 176.300 -0.026 0.000 1.041 126 R CA 0.252 56.332 56.100 -0.033 0.000 0.899 126 R CB 1.163 31.445 30.300 -0.031 0.000 1.167 126 R HN 0.928 nan 8.270 nan 0.000 0.483 127 G N 2.297 111.084 108.800 -0.021 0.000 2.591 127 G HA2 -0.407 3.557 3.960 0.006 0.000 0.298 127 G HA3 -0.407 3.557 3.960 0.006 0.000 0.298 127 G C 0.254 175.144 174.900 -0.018 0.000 1.195 127 G CA 0.515 45.605 45.100 -0.016 0.000 0.989 127 G HN 0.816 nan 8.290 nan 0.000 0.551 128 S N -0.995 114.697 115.700 -0.013 0.000 2.618 128 S HA 0.479 4.953 4.470 0.006 0.000 0.242 128 S C 0.346 174.937 174.600 -0.015 0.000 0.972 128 S CA 0.609 58.801 58.200 -0.012 0.000 1.004 128 S CB -0.142 63.056 63.200 -0.002 0.000 0.778 128 S HN 1.506 nan 8.310 nan 0.000 0.459 129 C N 1.793 121.079 119.300 -0.024 0.000 2.408 129 C HA 0.778 5.241 4.460 0.006 0.000 0.321 129 C C -0.568 174.391 174.990 -0.052 0.000 1.245 129 C CA -1.038 57.962 59.018 -0.030 0.000 1.523 129 C CB 0.621 28.346 27.740 -0.024 0.000 2.178 129 C HN 0.700 nan 8.230 nan 0.000 0.488 130 L N 7.428 128.612 121.223 -0.065 0.000 2.282 130 L HA 0.724 5.068 4.340 0.006 0.000 0.288 130 L C -0.687 176.109 176.870 -0.124 0.000 1.033 130 L CA 0.050 54.824 54.840 -0.111 0.000 0.807 130 L CB 0.865 42.855 42.059 -0.115 0.000 1.209 130 L HN 0.642 nan 8.230 nan 0.000 0.423 131 I N 5.812 126.288 120.570 -0.158 0.000 2.406 131 I HA 0.503 4.677 4.170 0.006 0.000 0.290 131 I C -0.966 175.029 176.117 -0.203 0.000 0.999 131 I CA -0.836 60.381 61.300 -0.137 0.000 1.124 131 I CB 1.895 39.836 38.000 -0.098 0.000 1.289 131 I HN 0.286 nan 8.210 nan 0.000 0.441 132 V N 5.362 125.178 119.914 -0.163 0.000 2.577 132 V HA 0.362 4.486 4.120 0.006 0.000 0.303 132 V C -0.410 175.640 176.094 -0.072 0.000 1.042 132 V CA -0.918 61.281 62.300 -0.168 0.000 0.872 132 V CB 1.974 33.706 31.823 -0.152 0.000 0.998 132 V HN 0.618 nan 8.190 nan 0.000 0.423 133 N N 4.876 123.546 118.700 -0.050 0.000 2.444 133 N HA 0.578 5.322 4.740 0.006 0.000 0.271 133 N C -0.643 174.866 175.510 -0.001 0.000 1.069 133 N CA -0.177 52.861 53.050 -0.019 0.000 0.965 133 N CB 1.754 40.233 38.487 -0.013 0.000 1.092 133 N HN 0.545 nan 8.380 nan 0.000 0.476 134 L N 2.603 123.824 121.223 -0.003 0.000 2.335 134 L HA 0.608 4.952 4.340 0.006 0.000 0.268 134 L C -1.962 174.907 176.870 -0.002 0.000 1.016 134 L CA -1.982 52.855 54.840 -0.006 0.000 0.805 134 L CB 1.347 43.393 42.059 -0.020 0.000 1.311 134 L HN 0.212 nan 8.230 nan 0.000 0.456 135 P HA 0.155 nan 4.420 nan 0.000 0.297 135 P C 0.091 177.392 177.300 0.002 0.000 1.303 135 P CA -0.274 62.824 63.100 -0.003 0.000 0.753 135 P CB 0.595 32.289 31.700 -0.010 0.000 1.281 136 G N -0.912 107.890 108.800 0.004 0.000 2.559 136 G HA2 0.009 3.973 3.960 0.006 0.000 0.209 136 G HA3 0.009 3.973 3.960 0.006 0.000 0.209 136 G C 0.079 174.977 174.900 -0.002 0.000 1.151 136 G CA 0.083 45.188 45.100 0.009 0.000 0.824 136 G HN 0.306 nan 8.290 nan 0.000 0.543 137 K N 1.276 121.669 120.400 -0.011 0.000 2.401 137 K HA 0.152 4.476 4.320 0.006 0.000 0.278 137 K C -1.718 174.875 176.600 -0.010 0.000 1.018 137 K CA -1.306 54.971 56.287 -0.017 0.000 0.981 137 K CB 1.591 34.080 32.500 -0.018 0.000 0.933 137 K HN -0.069 nan 8.250 nan 0.000 0.477 138 P HA -0.249 nan 4.420 nan 0.000 0.215 138 P C 1.222 178.525 177.300 0.005 0.000 1.157 138 P CA 1.223 64.325 63.100 0.004 0.000 0.874 138 P CB 0.279 31.984 31.700 0.008 0.000 0.790 139 Q N -0.364 119.438 119.800 0.002 0.000 2.079 139 Q HA -0.099 4.245 4.340 0.006 0.000 0.200 139 Q C 2.099 178.097 176.000 -0.004 0.000 0.974 139 Q CA 2.020 57.827 55.803 0.006 0.000 0.840 139 Q CB -1.165 27.575 28.738 0.003 0.000 0.898 139 Q HN 0.068 nan 8.270 nan 0.000 0.430 140 S N -0.148 115.546 115.700 -0.011 0.000 2.402 140 S HA -0.034 4.440 4.470 0.006 0.000 0.229 140 S C 1.824 176.403 174.600 -0.034 0.000 1.021 140 S CA 1.082 59.271 58.200 -0.018 0.000 0.974 140 S CB -0.240 62.951 63.200 -0.016 0.000 0.800 140 S HN 0.407 nan 8.310 nan 0.000 0.484 141 I N 1.402 121.949 120.570 -0.039 0.000 2.252 141 I HA -0.175 3.998 4.170 0.006 0.000 0.245 141 I C 2.646 178.678 176.117 -0.141 0.000 1.102 141 I CA 1.079 62.333 61.300 -0.077 0.000 1.385 141 I CB -0.268 37.700 38.000 -0.054 0.000 1.064 141 I HN 0.227 nan 8.210 nan 0.000 0.414 142 K N 1.222 121.575 120.400 -0.078 0.000 2.002 142 K HA -0.159 4.165 4.320 0.006 0.000 0.209 142 K C 2.109 178.677 176.600 -0.055 0.000 1.048 142 K CA 1.602 57.859 56.287 -0.049 0.000 0.930 142 K CB -0.190 32.359 32.500 0.082 0.000 0.714 142 K HN 0.123 nan 8.250 nan 0.000 0.438 143 V N 1.240 121.139 119.914 -0.024 0.000 2.469 143 V HA -0.292 3.832 4.120 0.006 0.000 0.251 143 V C 2.665 178.732 176.094 -0.044 0.000 1.064 143 V CA 1.790 64.081 62.300 -0.016 0.000 1.066 143 V CB -0.521 31.296 31.823 -0.010 0.000 0.667 143 V HN 0.565 nan 8.190 nan 0.000 0.461 144 C N -0.398 118.858 119.300 -0.074 0.000 2.453 144 C HA -0.086 4.378 4.460 0.006 0.000 0.277 144 C C 2.576 177.500 174.990 -0.110 0.000 1.262 144 C CA 0.979 59.952 59.018 -0.076 0.000 1.718 144 C CB -1.010 26.690 27.740 -0.068 0.000 2.031 144 C HN 0.562 nan 8.230 nan 0.000 0.480 145 L N 0.656 121.739 121.223 -0.234 0.000 2.093 145 L HA -0.101 4.243 4.340 0.006 0.000 0.208 145 L C 2.310 179.102 176.870 -0.130 0.000 1.085 145 L CA 1.630 56.272 54.840 -0.330 0.000 0.755 145 L CB -0.732 40.752 42.059 -0.958 0.000 0.904 145 L HN 0.362 nan 8.230 nan 0.000 0.435 146 D N 0.084 120.460 120.400 -0.040 0.000 2.218 146 D HA -0.145 4.498 4.640 0.006 0.000 0.204 146 D C 2.090 178.407 176.300 0.029 0.000 0.976 146 D CA 1.397 55.454 54.000 0.096 0.000 0.853 146 D CB 0.184 41.044 40.800 0.100 0.000 0.939 146 D HN 0.370 nan 8.370 nan 0.000 0.481 147 A N 0.387 123.196 122.820 -0.019 0.000 1.911 147 A HA -0.024 4.300 4.320 0.006 0.000 0.212 147 A C 2.334 179.871 177.584 -0.078 0.000 1.189 147 A CA 1.209 53.218 52.037 -0.046 0.000 0.639 147 A CB -0.245 18.721 19.000 -0.056 0.000 0.839 147 A HN 0.205 nan 8.150 nan 0.000 0.449 148 V N -3.668 116.202 119.914 -0.072 0.000 3.125 148 V HA 0.019 4.143 4.120 0.006 0.000 0.249 148 V C 2.206 178.293 176.094 -0.011 0.000 1.113 148 V CA 1.509 63.743 62.300 -0.109 0.000 1.106 148 V CB -0.672 31.127 31.823 -0.040 0.000 0.768 148 V HN 0.310 nan 8.190 nan 0.000 0.468 149 M N 2.119 121.742 119.600 0.037 0.000 2.144 149 M HA 0.010 4.494 4.480 0.006 0.000 0.260 149 M C -0.373 175.976 176.300 0.082 0.000 1.067 149 M CA 1.981 57.333 55.300 0.086 0.000 1.095 149 M CB -1.681 31.006 32.600 0.145 0.000 1.365 149 M HN 0.259 nan 8.290 nan 0.000 0.406 150 P HA -0.072 nan 4.420 nan 0.000 0.221 150 P C 0.590 177.958 177.300 0.113 0.000 1.145 150 P CA 1.924 65.071 63.100 0.078 0.000 0.795 150 P CB -0.176 31.548 31.700 0.041 0.000 0.775 151 A N -2.077 120.789 122.820 0.076 0.000 2.252 151 A HA 0.136 4.460 4.320 0.006 0.000 0.213 151 A C 1.910 179.620 177.584 0.209 0.000 1.188 151 A CA 0.009 52.126 52.037 0.132 0.000 0.863 151 A CB -0.890 18.105 19.000 -0.008 0.000 0.893 151 A HN 0.054 nan 8.150 nan 0.000 0.495 152 I N 0.464 121.147 120.570 0.187 0.000 2.163 152 I HA -0.140 4.033 4.170 0.006 0.000 0.240 152 I C -0.628 175.568 176.117 0.131 0.000 1.081 152 I CA 1.334 62.752 61.300 0.196 0.000 1.353 152 I CB -0.994 37.099 38.000 0.155 0.000 1.054 152 I HN 0.167 nan 8.210 nan 0.000 0.407 153 P HA -0.225 nan 4.420 nan 0.000 0.215 153 P C 1.561 178.944 177.300 0.139 0.000 1.153 153 P CA 1.469 64.602 63.100 0.056 0.000 0.853 153 P CB -0.145 31.553 31.700 -0.003 0.000 0.788 154 Y N -0.234 120.106 120.300 0.067 0.000 2.181 154 Y HA -0.233 4.332 4.550 0.025 0.000 0.288 154 Y C 2.479 178.434 175.900 0.091 0.000 1.146 154 Y CA 0.773 58.926 58.100 0.087 0.000 1.164 154 Y CB -1.252 37.278 38.460 0.117 0.000 0.982 154 Y HN 0.007 nan 8.280 nan 0.000 0.515 155 C N 0.333 119.664 119.300 0.052 0.000 2.413 155 C HA -0.207 4.257 4.460 0.006 0.000 0.276 155 C C 2.741 177.692 174.990 -0.066 0.000 1.236 155 C CA 1.532 60.530 59.018 -0.034 0.000 1.735 155 C CB -1.541 26.269 27.740 0.117 0.000 2.031 155 C HN 0.627 nan 8.230 nan 0.000 0.474 156 I N 0.828 121.392 120.570 -0.010 0.000 2.286 156 I HA -0.156 4.018 4.170 0.006 0.000 0.248 156 I C 2.132 178.238 176.117 -0.017 0.000 1.115 156 I CA 1.737 63.030 61.300 -0.012 0.000 1.392 156 I CB -0.623 37.379 38.000 0.003 0.000 1.065 156 I HN 0.368 nan 8.210 nan 0.000 0.418 157 D N 1.026 121.417 120.400 -0.015 0.000 2.097 157 D HA -0.137 4.507 4.640 0.006 0.000 0.195 157 D C 2.285 178.538 176.300 -0.077 0.000 0.989 157 D CA 1.261 55.263 54.000 0.003 0.000 0.827 157 D CB -0.292 40.546 40.800 0.063 0.000 0.966 157 D HN 0.296 nan 8.370 nan 0.000 0.456 158 L N 0.780 121.882 121.223 -0.201 0.000 2.362 158 L HA -0.031 4.313 4.340 0.006 0.000 0.219 158 L C 2.071 178.884 176.870 -0.095 0.000 1.134 158 L CA 0.590 55.316 54.840 -0.191 0.000 0.807 158 L CB -0.381 41.493 42.059 -0.308 0.000 0.927 158 L HN 0.159 nan 8.230 nan 0.000 0.447 159 I N -4.283 116.246 120.570 -0.069 0.000 3.976 159 I HA 0.415 4.589 4.170 0.006 0.000 0.337 159 I C 1.139 177.243 176.117 -0.022 0.000 1.359 159 I CA 0.411 61.686 61.300 -0.041 0.000 1.098 159 I CB 0.195 38.172 38.000 -0.039 0.000 1.027 159 I HN 0.138 nan 8.210 nan 0.000 0.394 160 G N 1.400 110.191 108.800 -0.015 0.000 2.137 160 G HA2 -0.190 3.774 3.960 0.006 0.000 0.237 160 G HA3 -0.190 3.774 3.960 0.006 0.000 0.237 160 G C 0.478 175.387 174.900 0.014 0.000 1.002 160 G CA -0.144 44.958 45.100 0.002 0.000 0.702 160 G HN 0.826 nan 8.290 nan 0.000 0.515 161 G N -0.401 108.408 108.800 0.015 0.000 2.563 161 G HA2 0.776 4.740 3.960 0.006 0.000 0.283 161 G HA3 0.776 4.740 3.960 0.006 0.000 0.283 161 G C 0.735 175.666 174.900 0.052 0.000 1.309 161 G CA 0.295 45.409 45.100 0.025 0.000 1.022 161 G HN 1.552 nan 8.290 nan 0.000 0.501 162 A N -1.189 121.665 122.820 0.057 0.000 2.406 162 A HA 0.411 4.735 4.320 0.006 0.000 0.243 162 A C -0.464 177.193 177.584 0.122 0.000 1.082 162 A CA -0.256 51.836 52.037 0.091 0.000 0.786 162 A CB 0.057 19.105 19.000 0.080 0.000 1.029 162 A HN 0.734 nan 8.150 nan 0.000 0.495 163 Y N 1.346 121.667 120.300 0.036 0.000 2.402 163 Y HA 0.521 5.073 4.550 0.003 0.000 0.333 163 Y C -0.280 175.646 175.900 0.044 0.000 1.076 163 Y CA -0.175 57.949 58.100 0.040 0.000 1.299 163 Y CB 0.186 38.669 38.460 0.038 0.000 1.197 163 Y HN 0.444 nan 8.280 nan 0.000 0.517 164 I N 5.885 126.087 120.570 -0.613 0.000 2.582 164 I HA 0.307 4.481 4.170 0.006 0.000 0.292 164 I C -1.283 174.446 176.117 -0.646 0.000 1.066 164 I CA -0.890 60.118 61.300 -0.487 0.000 1.053 164 I CB 2.251 40.108 38.000 -0.238 0.000 1.241 164 I HN 0.515 nan 8.210 nan 0.000 0.421 165 D N 2.829 122.969 120.400 -0.433 0.000 2.645 165 D HA 0.602 5.245 4.640 0.006 0.000 0.228 165 D C -0.931 175.301 176.300 -0.114 0.000 1.148 165 D CA -0.047 53.796 54.000 -0.261 0.000 0.860 165 D CB 2.299 42.986 40.800 -0.189 0.000 1.548 165 D HN 0.616 nan 8.370 nan 0.000 0.460 166 T N -0.652 113.865 114.554 -0.062 0.000 2.942 166 T HA 0.422 4.776 4.350 0.006 0.000 0.289 166 T C -0.319 174.370 174.700 -0.017 0.000 1.044 166 T CA -0.984 61.094 62.100 -0.037 0.000 1.023 166 T CB 1.383 70.235 68.868 -0.026 0.000 1.123 166 T HN 0.227 nan 8.240 nan 0.000 0.512 167 D N 1.687 122.074 120.400 -0.021 0.000 2.346 167 D HA 0.198 4.842 4.640 0.006 0.000 0.260 167 D C -1.507 174.787 176.300 -0.010 0.000 1.252 167 D CA -1.952 52.040 54.000 -0.014 0.000 0.895 167 D CB 1.347 42.133 40.800 -0.023 0.000 1.097 167 D HN 0.171 nan 8.370 nan 0.000 0.489 168 P HA -0.144 nan 4.420 nan 0.000 0.218 168 P C 0.731 178.033 177.300 0.004 0.000 1.146 168 P CA 0.902 64.006 63.100 0.007 0.000 0.820 168 P CB 0.301 32.007 31.700 0.009 0.000 0.778 169 N N -1.466 117.232 118.700 -0.003 0.000 2.457 169 N HA -0.044 4.699 4.740 0.006 0.000 0.180 169 N C 1.341 176.843 175.510 -0.013 0.000 1.050 169 N CA 0.866 53.913 53.050 -0.006 0.000 0.906 169 N CB -0.047 38.435 38.487 -0.008 0.000 0.968 169 N HN 0.247 nan 8.380 nan 0.000 0.445 170 K N 0.162 120.547 120.400 -0.024 0.000 2.214 170 K HA 0.208 4.532 4.320 0.006 0.000 0.210 170 K C 0.368 176.955 176.600 -0.022 0.000 1.036 170 K CA 0.308 56.568 56.287 -0.045 0.000 0.958 170 K CB 0.048 32.492 32.500 -0.093 0.000 0.973 170 K HN -0.037 nan 8.250 nan 0.000 0.466 171 V N 1.810 121.717 119.914 -0.011 0.000 2.817 171 V HA 0.288 4.412 4.120 0.006 0.000 0.303 171 V C -1.716 174.396 176.094 0.030 0.000 1.151 171 V CA -0.959 61.357 62.300 0.028 0.000 0.929 171 V CB 2.138 34.003 31.823 0.070 0.000 1.030 171 V HN 0.197 nan 8.190 nan 0.000 0.427 172 K N 5.204 125.631 120.400 0.045 0.000 2.262 172 K HA 0.719 5.043 4.320 0.006 0.000 0.282 172 K C 0.001 176.649 176.600 0.079 0.000 1.066 172 K CA -0.065 56.255 56.287 0.054 0.000 0.901 172 K CB 1.296 33.835 32.500 0.064 0.000 1.089 172 K HN 0.948 nan 8.250 nan 0.000 0.476 173 A N 5.774 128.630 122.820 0.060 0.000 2.539 173 A HA 0.127 4.451 4.320 0.006 0.000 0.306 173 A C -0.461 177.177 177.584 0.090 0.000 1.392 173 A CA -0.430 51.652 52.037 0.075 0.000 1.060 173 A CB -0.541 18.475 19.000 0.027 0.000 1.134 173 A HN 0.771 nan 8.150 nan 0.000 0.542 174 F N 3.810 123.750 119.950 -0.016 0.000 2.543 174 F HA 0.389 4.915 4.527 -0.001 0.000 0.375 174 F C 0.742 176.465 175.800 -0.127 0.000 1.075 174 F CA 0.795 58.760 58.000 -0.059 0.000 1.225 174 F CB 0.354 39.316 39.000 -0.063 0.000 1.099 174 F HN 0.627 nan 8.300 nan 0.000 0.561 175 R N 0.000 120.005 120.500 -0.825 0.000 2.786 175 R HA 0.000 4.344 4.340 0.006 0.000 0.208 175 R CA 0.000 55.635 56.100 -0.775 0.000 0.921 175 R CB 0.000 30.115 30.300 -0.309 0.000 0.687 175 R HN 0.000 nan 8.270 nan 0.000 0.535