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 3byq_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLIEIRKRTL IVETTYHENG PAPAQPLKLA ASCAVIRNPY AGRYEPDLXP DATA SEQUENCE FXAELRSLGT LLATELVDTL GKDNIEVYSK AAIVGVDGEX EHGAVWHEAG DATA SEQUENCE GWAXRSVLGE PKAXVPAVKA VATAGYRXXV PVHYIHASYV RSHFNSIEIG DATA SEQUENCE IQDAPRPREI LFALVXGTGA RVHARLGGLT KEAVSVHDGQ R 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.622 174.600 0.037 0.000 1.055 2 S CA 0.000 58.221 58.200 0.035 0.000 1.107 2 S CB 0.000 63.221 63.200 0.035 0.000 0.593 3 L N 3.449 124.720 121.223 0.080 0.000 2.611 3 L HA 0.467 4.807 4.340 -0.001 0.000 0.229 3 L C -0.260 176.707 176.870 0.161 0.000 1.137 3 L CA 0.428 55.326 54.840 0.097 0.000 0.901 3 L CB -0.042 42.151 42.059 0.224 0.000 1.098 3 L HN 0.527 nan 8.230 nan 0.000 0.456 4 I N 0.384 121.030 120.570 0.126 0.000 2.390 4 I HA 0.221 4.390 4.170 -0.001 0.000 0.283 4 I C -0.492 175.669 176.117 0.072 0.000 1.016 4 I CA -0.194 61.184 61.300 0.130 0.000 1.151 4 I CB 1.380 39.445 38.000 0.107 0.000 1.293 4 I HN 0.073 nan 8.210 nan 0.000 0.458 5 E N 7.298 127.535 120.200 0.062 0.000 2.220 5 E HA 0.478 4.827 4.350 -0.001 0.000 0.256 5 E C -0.859 175.758 176.600 0.028 0.000 0.881 5 E CA -0.529 55.889 56.400 0.029 0.000 0.766 5 E CB 2.445 32.148 29.700 0.004 0.000 1.187 5 E HN 0.490 nan 8.360 nan 0.000 0.419 6 I N 3.128 123.713 120.570 0.026 0.000 2.371 6 I HA 0.211 4.381 4.170 -0.001 0.000 0.290 6 I C 1.574 177.695 176.117 0.006 0.000 1.028 6 I CA -0.106 61.206 61.300 0.020 0.000 1.345 6 I CB 1.052 39.066 38.000 0.024 0.000 1.407 6 I HN 0.514 nan 8.210 nan 0.000 0.501 7 R N 6.511 127.010 120.500 -0.003 0.000 2.075 7 R HA 0.104 4.444 4.340 -0.001 0.000 0.220 7 R C 0.098 176.394 176.300 -0.007 0.000 1.118 7 R CA 0.884 56.978 56.100 -0.009 0.000 0.986 7 R CB 0.420 30.709 30.300 -0.017 0.000 0.884 7 R HN 0.735 nan 8.270 nan 0.000 0.439 8 K N -0.821 119.574 120.400 -0.009 0.000 2.579 8 K HA 0.426 4.745 4.320 -0.001 0.000 0.284 8 K C -1.491 175.106 176.600 -0.006 0.000 0.990 8 K CA -1.001 55.281 56.287 -0.007 0.000 0.880 8 K CB 1.995 34.488 32.500 -0.011 0.000 1.488 8 K HN -0.092 nan 8.250 nan 0.000 0.425 9 R N 0.267 120.766 120.500 -0.002 0.000 2.771 9 R HA 0.505 4.845 4.340 -0.001 0.000 0.274 9 R C -1.298 175.002 176.300 0.001 0.000 0.987 9 R CA -0.910 55.191 56.100 0.002 0.000 0.908 9 R CB 2.515 32.822 30.300 0.012 0.000 1.213 9 R HN 0.931 nan 8.270 nan 0.000 0.468 10 T N -0.639 113.916 114.554 0.002 0.000 2.893 10 T HA 0.600 4.950 4.350 -0.001 0.000 0.293 10 T C -1.220 173.486 174.700 0.011 0.000 1.027 10 T CA -0.847 61.255 62.100 0.003 0.000 0.988 10 T CB 1.580 70.446 68.868 -0.003 0.000 1.043 10 T HN 0.277 nan 8.240 nan 0.000 0.461 11 L N 3.009 124.239 121.223 0.011 0.000 2.356 11 L HA 0.761 5.100 4.340 -0.001 0.000 0.277 11 L C -1.433 175.443 176.870 0.009 0.000 0.996 11 L CA -0.985 53.864 54.840 0.015 0.000 0.822 11 L CB 1.085 43.154 42.059 0.017 0.000 1.256 11 L HN 0.816 nan 8.230 nan 0.000 0.413 12 I N 5.453 126.029 120.570 0.009 0.000 2.433 12 I HA 0.535 4.705 4.170 -0.001 0.000 0.292 12 I C -0.978 175.139 176.117 0.001 0.000 1.001 12 I CA -0.890 60.411 61.300 0.002 0.000 1.119 12 I CB 2.113 40.112 38.000 -0.001 0.000 1.289 12 I HN 0.249 nan 8.210 nan 0.000 0.438 13 V N 5.525 125.436 119.914 -0.005 0.000 2.443 13 V HA 0.317 4.436 4.120 -0.001 0.000 0.293 13 V C -0.283 175.796 176.094 -0.025 0.000 1.021 13 V CA -0.613 61.679 62.300 -0.013 0.000 0.848 13 V CB 1.665 33.483 31.823 -0.010 0.000 0.998 13 V HN 0.722 nan 8.190 nan 0.000 0.424 14 E N 3.012 123.189 120.200 -0.039 0.000 2.133 14 E HA 0.494 4.844 4.350 -0.001 0.000 0.274 14 E C -0.940 175.599 176.600 -0.102 0.000 0.930 14 E CA -0.401 55.964 56.400 -0.058 0.000 0.770 14 E CB 1.400 31.069 29.700 -0.051 0.000 1.104 14 E HN 0.656 nan 8.360 nan 0.000 0.403 15 T N 3.577 118.044 114.554 -0.144 0.000 2.770 15 T HA 0.289 4.639 4.350 -0.001 0.000 0.283 15 T C -0.573 173.889 174.700 -0.397 0.000 0.988 15 T CA -0.496 61.434 62.100 -0.284 0.000 0.957 15 T CB 1.426 70.099 68.868 -0.324 0.000 0.930 15 T HN 0.292 nan 8.240 nan 0.000 0.443 16 T N 3.655 117.971 114.554 -0.397 0.000 2.758 16 T HA 0.311 4.661 4.350 -0.001 0.000 0.285 16 T C 0.182 174.634 174.700 -0.412 0.000 0.981 16 T CA -0.488 61.406 62.100 -0.342 0.000 0.965 16 T CB 0.686 69.428 68.868 -0.210 0.000 0.927 16 T HN 0.508 nan 8.240 nan 0.000 0.448 17 Y N 1.936 122.172 120.300 -0.106 0.000 2.397 17 Y HA 0.146 4.699 4.550 0.004 0.000 0.292 17 Y C 1.330 177.257 175.900 0.044 0.000 1.115 17 Y CA 0.351 58.434 58.100 -0.028 0.000 1.208 17 Y CB 0.205 38.677 38.460 0.020 0.000 1.046 17 Y HN 0.869 nan 8.280 nan 0.000 0.552 18 H N -3.584 115.547 119.070 0.102 0.000 2.917 18 H HA 0.376 4.930 4.556 -0.002 0.000 0.299 18 H C -1.203 174.168 175.328 0.072 0.000 1.418 18 H CA -1.336 54.752 56.048 0.067 0.000 1.138 18 H CB 0.926 30.818 29.762 0.216 0.000 1.830 18 H HN -0.090 nan 8.280 nan 0.000 0.514 19 E N 0.144 120.619 120.200 0.458 0.000 4.170 19 E HA 0.231 4.581 4.350 -0.001 0.000 0.215 19 E C -0.825 176.065 176.600 0.484 0.000 1.119 19 E CA -0.245 56.381 56.400 0.377 0.000 1.396 19 E CB -0.550 29.265 29.700 0.191 0.000 1.182 19 E HN 0.783 nan 8.360 nan 0.000 0.438 20 N N -1.091 117.981 118.700 0.620 0.000 2.878 20 N HA -0.189 4.551 4.740 -0.001 0.000 0.247 20 N C 0.043 175.539 175.510 -0.023 0.000 1.021 20 N CA 0.749 53.915 53.050 0.193 0.000 0.873 20 N CB -0.749 37.823 38.487 0.141 0.000 1.128 20 N HN 0.412 nan 8.380 nan 0.000 0.571 21 G N -0.118 108.610 108.800 -0.120 0.000 2.820 21 G HA2 0.694 4.653 3.960 -0.001 0.000 0.291 21 G HA3 0.694 4.653 3.960 -0.001 0.000 0.291 21 G C -2.770 171.961 174.900 -0.282 0.000 1.323 21 G CA -1.082 43.685 45.100 -0.554 0.000 1.055 21 G HN -0.090 nan 8.290 nan 0.000 0.520 22 P HA 0.346 nan 4.420 nan 0.000 0.266 22 P C -0.036 177.377 177.300 0.189 0.000 1.215 22 P CA -0.096 62.996 63.100 -0.014 0.000 0.763 22 P CB 0.730 32.416 31.700 -0.023 0.000 0.806 23 A N 6.627 129.551 122.820 0.174 0.000 2.462 23 A HA 0.421 4.740 4.320 -0.001 0.000 0.243 23 A C -1.601 176.079 177.584 0.160 0.000 1.076 23 A CA -0.862 51.315 52.037 0.232 0.000 0.773 23 A CB -0.971 18.145 19.000 0.193 0.000 1.010 23 A HN 0.444 nan 8.150 nan 0.000 0.493 24 P HA 0.310 nan 4.420 nan 0.000 0.276 24 P C 0.806 178.148 177.300 0.069 0.000 1.252 24 P CA 0.237 63.383 63.100 0.076 0.000 0.802 24 P CB 1.055 32.771 31.700 0.026 0.000 1.035 25 A N 1.351 124.200 122.820 0.050 0.000 1.917 25 A HA -0.119 4.201 4.320 -0.001 0.000 0.219 25 A C 1.125 178.740 177.584 0.052 0.000 1.182 25 A CA 1.751 53.816 52.037 0.047 0.000 0.633 25 A CB -0.915 18.104 19.000 0.033 0.000 0.819 25 A HN 0.708 nan 8.150 nan 0.000 0.448 26 Q N -1.041 118.780 119.800 0.036 0.000 2.375 26 Q HA 0.628 4.968 4.340 -0.001 0.000 0.271 26 Q C -3.257 172.743 176.000 -0.000 0.000 1.074 26 Q CA -2.207 53.614 55.803 0.030 0.000 0.808 26 Q CB 1.226 29.972 28.738 0.013 0.000 1.327 26 Q HN 0.432 nan 8.270 nan 0.000 0.441 27 P HA 0.321 nan 4.420 nan 0.000 0.274 27 P C -0.691 176.517 177.300 -0.154 0.000 1.237 27 P CA -0.634 62.384 63.100 -0.136 0.000 0.793 27 P CB 0.678 32.164 31.700 -0.358 0.000 0.977 28 L N 1.768 122.879 121.223 -0.187 0.000 2.349 28 L HA 0.301 4.641 4.340 -0.001 0.000 0.275 28 L C 0.029 176.799 176.870 -0.166 0.000 1.115 28 L CA 0.324 55.069 54.840 -0.157 0.000 0.820 28 L CB 0.115 42.081 42.059 -0.156 0.000 1.135 28 L HN 0.247 nan 8.230 nan 0.000 0.445 29 K N 6.472 126.803 120.400 -0.114 0.000 2.292 29 K HA 0.587 4.907 4.320 -0.001 0.000 0.257 29 K C -1.442 175.123 176.600 -0.059 0.000 0.940 29 K CA -0.577 55.654 56.287 -0.094 0.000 0.811 29 K CB 1.803 34.261 32.500 -0.070 0.000 1.120 29 K HN 0.550 nan 8.250 nan 0.000 0.428 30 L N 2.057 123.249 121.223 -0.051 0.000 2.365 30 L HA 0.718 5.057 4.340 -0.001 0.000 0.273 30 L C -0.666 176.197 176.870 -0.012 0.000 1.000 30 L CA -0.871 53.956 54.840 -0.022 0.000 0.819 30 L CB 2.004 44.051 42.059 -0.021 0.000 1.284 30 L HN 0.725 nan 8.230 nan 0.000 0.418 31 A N 2.467 125.292 122.820 0.008 0.000 2.449 31 A HA 0.953 5.273 4.320 -0.001 0.000 0.302 31 A C -1.140 176.461 177.584 0.029 0.000 1.048 31 A CA -0.467 51.578 52.037 0.013 0.000 0.708 31 A CB 1.953 20.962 19.000 0.015 0.000 1.274 31 A HN 0.744 nan 8.150 nan 0.000 0.410 32 A N 0.634 123.471 122.820 0.027 0.000 2.393 32 A HA 0.807 5.127 4.320 -0.001 0.000 0.306 32 A C -0.364 177.244 177.584 0.040 0.000 1.050 32 A CA -0.281 51.780 52.037 0.040 0.000 0.724 32 A CB 1.509 20.528 19.000 0.030 0.000 1.248 32 A HN 1.539 nan 8.150 nan 0.000 0.424 33 S N 0.760 116.496 115.700 0.059 0.000 2.498 33 S HA 0.608 5.078 4.470 -0.001 0.000 0.317 33 S C -0.732 173.907 174.600 0.065 0.000 1.090 33 S CA -0.381 57.854 58.200 0.058 0.000 1.089 33 S CB 0.070 63.312 63.200 0.071 0.000 0.997 33 S HN 0.886 nan 8.310 nan 0.000 0.470 34 C N 3.717 123.038 119.300 0.035 0.000 2.561 34 C HA 0.977 5.437 4.460 -0.001 0.000 0.319 34 C C 0.221 175.211 174.990 0.000 0.000 1.198 34 C CA -0.666 58.357 59.018 0.008 0.000 1.665 34 C CB 0.703 28.433 27.740 -0.015 0.000 2.258 34 C HN 0.988 nan 8.230 nan 0.000 0.493 35 A N 1.719 124.526 122.820 -0.022 0.000 2.393 35 A HA 0.787 5.107 4.320 -0.001 0.000 0.306 35 A C -1.159 176.393 177.584 -0.054 0.000 1.050 35 A CA -0.309 51.720 52.037 -0.015 0.000 0.724 35 A CB 0.983 19.994 19.000 0.020 0.000 1.248 35 A HN 0.722 nan 8.150 nan 0.000 0.424 36 V N 4.084 123.971 119.914 -0.046 0.000 2.350 36 V HA 0.507 4.627 4.120 -0.001 0.000 0.276 36 V C 0.039 176.112 176.094 -0.035 0.000 1.028 36 V CA -0.133 62.125 62.300 -0.070 0.000 0.860 36 V CB 0.578 32.365 31.823 -0.059 0.000 0.990 36 V HN 0.804 nan 8.190 nan 0.000 0.453 37 I N 1.957 122.505 120.570 -0.037 0.000 2.846 37 I HA 0.705 4.875 4.170 -0.001 0.000 0.307 37 I C -0.025 176.088 176.117 -0.006 0.000 1.053 37 I CA -1.198 60.112 61.300 0.018 0.000 1.050 37 I CB 1.753 39.823 38.000 0.117 0.000 1.239 37 I HN 0.522 nan 8.210 nan 0.000 0.439 38 R N 2.867 123.364 120.500 -0.005 0.000 2.590 38 R HA 0.115 4.455 4.340 -0.001 0.000 0.274 38 R C -0.348 175.913 176.300 -0.064 0.000 1.061 38 R CA -0.214 55.858 56.100 -0.048 0.000 1.081 38 R CB 0.422 30.684 30.300 -0.064 0.000 0.984 38 R HN 0.781 nan 8.270 nan 0.000 0.448 39 N N 4.778 123.405 118.700 -0.121 0.000 2.437 39 N HA 0.160 4.900 4.740 -0.001 0.000 0.243 39 N C -2.090 173.187 175.510 -0.388 0.000 1.041 39 N CA -2.250 50.673 53.050 -0.212 0.000 0.940 39 N CB 1.553 39.945 38.487 -0.159 0.000 1.133 39 N HN 0.416 nan 8.380 nan 0.000 0.506 40 P HA 0.012 nan 4.420 nan 0.000 0.234 40 P C -0.215 176.450 177.300 -1.058 0.000 1.167 40 P CA 1.006 63.583 63.100 -0.872 0.000 0.763 40 P CB 0.033 31.031 31.700 -1.169 0.000 0.835 41 Y N -1.422 118.600 120.300 -0.463 0.000 2.481 41 Y HA 0.481 5.030 4.550 -0.001 0.000 0.247 41 Y C 1.200 176.979 175.900 -0.202 0.000 1.151 41 Y CA -1.080 56.794 58.100 -0.376 0.000 1.238 41 Y CB -0.725 37.405 38.460 -0.549 0.000 1.179 41 Y HN -0.195 nan 8.280 nan 0.000 0.524 42 A N 0.723 123.475 122.820 -0.112 0.000 2.546 42 A HA 0.402 4.722 4.320 -0.001 0.000 0.243 42 A C 1.649 179.253 177.584 0.032 0.000 1.063 42 A CA 1.077 53.120 52.037 0.010 0.000 0.757 42 A CB -0.737 18.241 19.000 -0.038 0.000 0.991 42 A HN 1.034 nan 8.150 nan 0.000 0.503 43 G N 1.610 110.457 108.800 0.079 0.000 2.176 43 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.253 43 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.253 43 G C 0.163 175.109 174.900 0.077 0.000 0.979 43 G CA 0.675 45.810 45.100 0.059 0.000 0.641 43 G HN 1.835 nan 8.290 nan 0.000 0.530 44 R N -1.998 118.572 120.500 0.117 0.000 2.710 44 R HA 0.636 4.975 4.340 -0.001 0.000 0.270 44 R C -1.083 175.333 176.300 0.193 0.000 1.021 44 R CA -1.180 55.001 56.100 0.136 0.000 0.889 44 R CB 0.930 31.291 30.300 0.102 0.000 1.243 44 R HN 0.395 nan 8.270 nan 0.000 0.464 45 Y N 1.469 121.811 120.300 0.070 0.000 2.383 45 Y HA 0.296 4.846 4.550 -0.001 0.000 0.344 45 Y C -0.752 175.180 175.900 0.053 0.000 0.986 45 Y CA -0.330 57.805 58.100 0.058 0.000 1.175 45 Y CB 1.239 39.712 38.460 0.022 0.000 1.152 45 Y HN 0.768 nan 8.280 nan 0.000 0.511 46 E N 8.965 128.867 120.200 -0.497 0.000 2.113 46 E HA 0.379 4.729 4.350 -0.001 0.000 0.273 46 E C -2.231 173.967 176.600 -0.670 0.000 0.924 46 E CA -2.769 53.379 56.400 -0.421 0.000 0.764 46 E CB 1.367 30.864 29.700 -0.338 0.000 1.104 46 E HN 0.416 nan 8.360 nan 0.000 0.406 47 P HA -0.014 nan 4.420 nan 0.000 0.221 47 P C -0.311 176.876 177.300 -0.189 0.000 1.150 47 P CA 0.680 63.629 63.100 -0.251 0.000 0.800 47 P CB 0.318 32.027 31.700 0.015 0.000 0.787 48 D N -0.005 120.285 120.400 -0.183 0.000 2.473 48 D HA 0.303 4.942 4.640 -0.001 0.000 0.226 48 D C -0.158 176.021 176.300 -0.201 0.000 1.089 48 D CA -0.337 53.583 54.000 -0.134 0.000 0.883 48 D CB -0.160 40.601 40.800 -0.065 0.000 1.029 48 D HN -0.090 nan 8.370 nan 0.000 0.517 55 E N 0.413 120.593 120.200 -0.033 0.000 2.150 55 E HA -0.052 4.298 4.350 -0.001 0.000 0.193 55 E C 1.538 178.097 176.600 -0.069 0.000 0.985 55 E CA 1.150 57.540 56.400 -0.017 0.000 0.814 55 E CB -0.150 29.581 29.700 0.052 0.000 0.752 55 E HN 0.640 nan 8.360 nan 0.000 0.466 56 L N 0.430 121.551 121.223 -0.170 0.000 2.353 56 L HA -0.137 4.202 4.340 -0.001 0.000 0.220 56 L C 2.522 179.308 176.870 -0.140 0.000 1.133 56 L CA 0.480 55.196 54.840 -0.206 0.000 0.798 56 L CB -0.223 41.581 42.059 -0.426 0.000 0.922 56 L HN 0.042 nan 8.230 nan 0.000 0.445 57 R N 0.013 120.419 120.500 -0.156 0.000 2.105 57 R HA -0.147 4.193 4.340 -0.001 0.000 0.239 57 R C 2.351 178.599 176.300 -0.087 0.000 1.135 57 R CA 1.733 57.741 56.100 -0.153 0.000 0.967 57 R CB -0.359 29.876 30.300 -0.108 0.000 0.861 57 R HN 0.208 nan 8.270 nan 0.000 0.442 58 S N 0.252 115.925 115.700 -0.045 0.000 2.382 58 S HA -0.123 4.346 4.470 -0.001 0.000 0.228 58 S C 1.589 176.198 174.600 0.015 0.000 1.027 58 S CA 1.122 59.315 58.200 -0.011 0.000 0.991 58 S CB -0.330 62.871 63.200 0.001 0.000 0.823 58 S HN 0.276 nan 8.310 nan 0.000 0.469 59 L N 2.154 123.398 121.223 0.036 0.000 2.056 59 L HA 0.080 4.420 4.340 -0.001 0.000 0.207 59 L C 2.289 179.267 176.870 0.180 0.000 1.078 59 L CA 1.865 56.770 54.840 0.110 0.000 0.749 59 L CB -1.358 40.776 42.059 0.125 0.000 0.901 59 L HN 0.293 nan 8.230 nan 0.000 0.433 60 G N -1.669 107.188 108.800 0.095 0.000 2.476 60 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.218 60 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.218 60 G C 1.448 176.331 174.900 -0.029 0.000 1.164 60 G CA 1.360 46.404 45.100 -0.094 0.000 0.768 60 G HN 0.431 nan 8.290 nan 0.000 0.560 61 T N 0.995 115.533 114.554 -0.027 0.000 2.746 61 T HA -0.118 4.231 4.350 -0.001 0.000 0.267 61 T C 2.259 176.972 174.700 0.022 0.000 1.039 61 T CA 1.181 63.277 62.100 -0.007 0.000 1.142 61 T CB -0.246 68.618 68.868 -0.007 0.000 0.866 61 T HN 0.136 nan 8.240 nan 0.000 0.444 62 L N 0.995 122.242 121.223 0.039 0.000 1.989 62 L HA -0.020 4.320 4.340 -0.001 0.000 0.211 62 L C 2.169 179.075 176.870 0.059 0.000 1.071 62 L CA 1.702 56.571 54.840 0.047 0.000 0.749 62 L CB -0.621 41.471 42.059 0.055 0.000 0.890 62 L HN 0.251 nan 8.230 nan 0.000 0.431 63 L N -0.981 120.296 121.223 0.089 0.000 2.093 63 L HA -0.114 4.226 4.340 -0.001 0.000 0.208 63 L C 2.662 179.579 176.870 0.079 0.000 1.085 63 L CA 1.017 55.919 54.840 0.103 0.000 0.755 63 L CB -1.024 41.141 42.059 0.177 0.000 0.904 63 L HN 0.368 nan 8.230 nan 0.000 0.435 64 A N -0.107 122.750 122.820 0.061 0.000 1.898 64 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 64 A C 2.367 179.975 177.584 0.039 0.000 1.181 64 A CA 2.202 54.264 52.037 0.042 0.000 0.620 64 A CB -0.867 18.140 19.000 0.013 0.000 0.819 64 A HN 0.362 nan 8.150 nan 0.000 0.442 65 T N -0.445 114.129 114.554 0.033 0.000 2.746 65 T HA -0.162 4.188 4.350 -0.001 0.000 0.267 65 T C 1.840 176.558 174.700 0.031 0.000 1.039 65 T CA 1.552 63.669 62.100 0.028 0.000 1.142 65 T CB -0.221 68.661 68.868 0.024 0.000 0.866 65 T HN 0.718 nan 8.240 nan 0.000 0.444 66 E N 0.591 120.813 120.200 0.036 0.000 2.077 66 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 66 E C 2.122 178.742 176.600 0.034 0.000 0.989 66 E CA 0.813 57.234 56.400 0.034 0.000 0.800 66 E CB -0.185 29.538 29.700 0.039 0.000 0.746 66 E HN 0.442 nan 8.360 nan 0.000 0.452 67 L N 0.557 121.804 121.223 0.041 0.000 2.056 67 L HA -0.155 4.184 4.340 -0.001 0.000 0.207 67 L C 2.731 179.621 176.870 0.034 0.000 1.078 67 L CA 1.162 56.027 54.840 0.040 0.000 0.749 67 L CB -0.519 41.572 42.059 0.052 0.000 0.901 67 L HN 0.218 nan 8.230 nan 0.000 0.433 68 V N -3.115 116.819 119.914 0.033 0.000 2.343 68 V HA -0.236 3.884 4.120 -0.001 0.000 0.247 68 V C 1.893 178.000 176.094 0.023 0.000 1.051 68 V CA 1.939 64.256 62.300 0.028 0.000 1.036 68 V CB -0.766 31.073 31.823 0.026 0.000 0.654 68 V HN 0.321 nan 8.190 nan 0.000 0.451 69 D N 0.618 121.032 120.400 0.022 0.000 2.218 69 D HA -0.092 4.548 4.640 -0.001 0.000 0.204 69 D C 2.275 178.586 176.300 0.018 0.000 0.976 69 D CA 1.959 55.971 54.000 0.019 0.000 0.853 69 D CB -0.364 40.448 40.800 0.019 0.000 0.939 69 D HN 0.576 nan 8.370 nan 0.000 0.481 70 T N 0.225 114.791 114.554 0.020 0.000 2.809 70 T HA 0.074 4.424 4.350 -0.001 0.000 0.260 70 T C 2.078 176.787 174.700 0.014 0.000 1.039 70 T CA 0.435 62.545 62.100 0.017 0.000 1.141 70 T CB 0.056 68.935 68.868 0.018 0.000 0.869 70 T HN 0.100 nan 8.240 nan 0.000 0.437 71 L N 0.123 121.356 121.223 0.016 0.000 2.416 71 L HA 0.343 4.682 4.340 -0.001 0.000 0.216 71 L C 1.119 177.997 176.870 0.014 0.000 1.098 71 L CA -0.001 54.846 54.840 0.012 0.000 0.840 71 L CB -0.291 41.776 42.059 0.013 0.000 0.981 71 L HN 0.467 nan 8.230 nan 0.000 0.462 72 G N -0.234 108.575 108.800 0.016 0.000 3.190 72 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.686 72 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.686 72 G C 0.447 175.357 174.900 0.018 0.000 1.033 72 G CA -0.088 45.022 45.100 0.016 0.000 0.797 72 G HN 0.087 nan 8.290 nan 0.000 0.567 73 K N -0.337 120.074 120.400 0.018 0.000 2.152 73 K HA 0.144 4.464 4.320 -0.001 0.000 0.206 73 K C 2.314 178.926 176.600 0.021 0.000 1.048 73 K CA 2.820 59.118 56.287 0.019 0.000 0.933 73 K CB -1.085 31.425 32.500 0.017 0.000 0.721 73 K HN 2.005 nan 8.250 nan 0.000 0.447 74 D N 0.434 120.847 120.400 0.022 0.000 2.349 74 D HA -0.032 4.607 4.640 -0.001 0.000 0.224 74 D C 1.396 177.716 176.300 0.033 0.000 1.029 74 D CA 0.488 54.504 54.000 0.027 0.000 0.879 74 D CB -0.187 40.627 40.800 0.023 0.000 0.906 74 D HN 0.515 nan 8.370 nan 0.000 0.528 75 N N 0.030 118.747 118.700 0.028 0.000 2.187 75 N HA 0.128 4.868 4.740 -0.001 0.000 0.212 75 N C -0.312 175.217 175.510 0.031 0.000 1.152 75 N CA -0.100 52.968 53.050 0.030 0.000 0.872 75 N CB 1.195 39.694 38.487 0.020 0.000 1.025 75 N HN 0.328 nan 8.380 nan 0.000 0.514 76 I N 1.293 121.876 120.570 0.022 0.000 2.352 76 I HA 0.148 4.318 4.170 -0.001 0.000 0.290 76 I C 1.049 177.158 176.117 -0.013 0.000 1.036 76 I CA 0.196 61.495 61.300 -0.002 0.000 1.336 76 I CB 0.891 38.874 38.000 -0.028 0.000 1.407 76 I HN 0.013 nan 8.210 nan 0.000 0.497 77 E N 4.217 124.429 120.200 0.020 0.000 2.500 77 E HA 0.153 4.502 4.350 -0.001 0.000 0.217 77 E C -0.083 176.554 176.600 0.063 0.000 0.848 77 E CA 0.211 56.673 56.400 0.103 0.000 1.217 77 E CB 1.384 31.290 29.700 0.344 0.000 1.217 77 E HN 0.566 nan 8.360 nan 0.000 0.573 78 V N -0.944 118.974 119.914 0.007 0.000 3.078 78 V HA 0.691 4.811 4.120 -0.001 0.000 0.311 78 V C -1.280 174.822 176.094 0.015 0.000 1.138 78 V CA -1.029 61.277 62.300 0.010 0.000 1.007 78 V CB 1.548 33.451 31.823 0.134 0.000 1.045 78 V HN 0.147 nan 8.190 nan 0.000 0.432 79 Y N -0.208 120.078 120.300 -0.023 0.000 2.705 79 Y HA 0.929 5.478 4.550 -0.001 0.000 0.332 79 Y C -0.513 175.334 175.900 -0.089 0.000 1.221 79 Y CA -1.526 56.545 58.100 -0.049 0.000 1.059 79 Y CB 0.936 39.361 38.460 -0.058 0.000 1.298 79 Y HN 1.178 nan 8.280 nan 0.000 0.459 80 S N 0.062 115.813 115.700 0.084 0.000 2.655 80 S HA 0.748 5.218 4.470 -0.001 0.000 0.266 80 S C -2.201 172.379 174.600 -0.033 0.000 1.149 80 S CA -0.721 57.460 58.200 -0.032 0.000 0.818 80 S CB 1.401 64.613 63.200 0.018 0.000 1.130 80 S HN 1.085 nan 8.310 nan 0.000 0.476 81 K N 0.546 120.944 120.400 -0.004 0.000 2.532 81 K HA 0.891 5.210 4.320 -0.001 0.000 0.265 81 K C -1.266 175.434 176.600 0.167 0.000 0.948 81 K CA -0.982 55.367 56.287 0.104 0.000 0.842 81 K CB 1.725 34.199 32.500 -0.043 0.000 1.392 81 K HN 0.905 nan 8.250 nan 0.000 0.436 82 A N 0.642 123.638 122.820 0.294 0.000 2.612 82 A HA 0.854 5.174 4.320 -0.001 0.000 0.293 82 A C -1.882 175.752 177.584 0.084 0.000 1.075 82 A CA -0.462 51.671 52.037 0.159 0.000 0.680 82 A CB 1.835 20.886 19.000 0.085 0.000 1.279 82 A HN 1.098 nan 8.150 nan 0.000 0.411 83 A N 0.586 123.416 122.820 0.017 0.000 2.455 83 A HA 0.780 5.099 4.320 -0.001 0.000 0.300 83 A C -1.237 176.281 177.584 -0.109 0.000 1.040 83 A CA -0.313 51.652 52.037 -0.119 0.000 0.697 83 A CB 0.881 19.861 19.000 -0.035 0.000 1.265 83 A HN 0.945 nan 8.150 nan 0.000 0.407 84 I N 2.499 122.951 120.570 -0.197 0.000 2.439 84 I HA 0.404 4.574 4.170 -0.001 0.000 0.285 84 I C -0.730 175.270 176.117 -0.196 0.000 1.021 84 I CA -0.917 60.310 61.300 -0.121 0.000 1.091 84 I CB 1.878 39.861 38.000 -0.029 0.000 1.242 84 I HN 0.317 nan 8.210 nan 0.000 0.439 85 V N 4.657 124.488 119.914 -0.140 0.000 2.532 85 V HA 0.529 4.649 4.120 -0.001 0.000 0.295 85 V C 0.975 177.020 176.094 -0.083 0.000 1.041 85 V CA -0.543 61.689 62.300 -0.113 0.000 0.926 85 V CB 1.562 33.367 31.823 -0.030 0.000 0.992 85 V HN 0.877 nan 8.190 nan 0.000 0.457 86 G N 1.551 110.311 108.800 -0.067 0.000 2.636 86 G HA2 0.318 4.278 3.960 -0.001 0.000 0.246 86 G HA3 0.318 4.278 3.960 -0.001 0.000 0.246 86 G C 1.168 176.048 174.900 -0.032 0.000 1.216 86 G CA 0.159 45.228 45.100 -0.051 0.000 0.854 86 G HN 1.108 nan 8.290 nan 0.000 0.572 87 V N -1.870 118.023 119.914 -0.036 0.000 2.913 87 V HA -0.045 4.074 4.120 -0.001 0.000 0.260 87 V C 1.423 177.512 176.094 -0.010 0.000 1.098 87 V CA 2.028 64.309 62.300 -0.032 0.000 1.121 87 V CB -0.369 31.432 31.823 -0.037 0.000 0.714 87 V HN 0.422 nan 8.190 nan 0.000 0.487 88 D N 1.217 121.619 120.400 0.003 0.000 2.340 88 D HA 0.249 4.889 4.640 -0.001 0.000 0.220 88 D C 1.150 177.492 176.300 0.070 0.000 1.039 88 D CA 0.982 54.996 54.000 0.024 0.000 0.866 88 D CB 0.432 41.239 40.800 0.012 0.000 0.913 88 D HN 0.651 nan 8.370 nan 0.000 0.523 89 G N 0.013 108.868 108.800 0.091 0.000 2.702 89 G HA2 0.555 4.514 3.960 -0.001 0.000 0.254 89 G HA3 0.555 4.514 3.960 -0.001 0.000 0.254 89 G C -0.154 174.769 174.900 0.038 0.000 1.380 89 G CA -0.543 44.687 45.100 0.216 0.000 1.042 89 G HN 0.178 nan 8.290 nan 0.000 0.557 93 H N -1.008 118.141 119.070 0.131 0.000 2.491 93 H HA 0.117 4.672 4.556 -0.001 0.000 0.290 93 H C 1.752 177.267 175.328 0.313 0.000 1.050 93 H CA 0.926 57.121 56.048 0.245 0.000 1.309 93 H CB 0.452 30.335 29.762 0.202 0.000 1.392 93 H HN 0.229 nan 8.280 nan 0.000 0.554 94 G N 0.097 109.076 108.800 0.298 0.000 2.545 94 G HA2 -0.012 3.948 3.960 -0.001 0.000 0.212 94 G HA3 -0.012 3.948 3.960 -0.001 0.000 0.212 94 G C 1.786 176.868 174.900 0.303 0.000 1.144 94 G CA 0.410 45.673 45.100 0.272 0.000 0.813 94 G HN 0.407 nan 8.290 nan 0.000 0.531 95 A N 1.048 124.015 122.820 0.245 0.000 2.067 95 A HA 0.086 4.406 4.320 -0.001 0.000 0.219 95 A C 2.577 180.312 177.584 0.251 0.000 1.158 95 A CA 1.781 53.990 52.037 0.286 0.000 0.661 95 A CB -0.615 18.524 19.000 0.233 0.000 0.801 95 A HN 0.841 nan 8.150 nan 0.000 0.452 96 V N -3.919 116.115 119.914 0.200 0.000 2.688 96 V HA -0.239 3.880 4.120 -0.001 0.000 0.256 96 V C 2.005 178.099 176.094 -0.001 0.000 1.084 96 V CA 1.559 63.900 62.300 0.068 0.000 1.103 96 V CB -1.241 30.595 31.823 0.022 0.000 0.688 96 V HN 0.776 nan 8.190 nan 0.000 0.480 97 W N 0.058 121.249 121.300 -0.181 0.000 2.595 97 W HA -0.054 4.605 4.660 -0.001 0.000 0.257 97 W C 2.455 178.809 176.519 -0.275 0.000 1.267 97 W CA 1.051 58.211 57.345 -0.308 0.000 1.300 97 W CB -0.132 29.236 29.460 -0.154 0.000 1.120 97 W HN 0.449 nan 8.180 nan 0.000 0.618 98 H N 0.026 119.044 119.070 -0.087 0.000 2.290 98 H HA -0.225 4.331 4.556 -0.000 0.000 0.298 98 H C 1.997 177.088 175.328 -0.394 0.000 1.087 98 H CA 2.244 58.182 56.048 -0.184 0.000 1.291 98 H CB -0.548 29.158 29.762 -0.093 0.000 1.369 98 H HN 0.345 nan 8.280 nan 0.000 0.492 99 E N 0.452 120.396 120.200 -0.427 0.000 2.051 99 E HA -0.050 4.299 4.350 -0.001 0.000 0.189 99 E C 2.436 178.546 176.600 -0.816 0.000 0.979 99 E CA 0.662 56.473 56.400 -0.981 0.000 0.803 99 E CB 0.075 29.108 29.700 -1.112 0.000 0.761 99 E HN 0.329 nan 8.360 nan 0.000 0.451 100 A N 0.765 123.203 122.820 -0.636 0.000 1.902 100 A HA -0.077 4.242 4.320 -0.001 0.000 0.217 100 A C 2.342 179.369 177.584 -0.929 0.000 1.181 100 A CA 1.841 53.502 52.037 -0.626 0.000 0.623 100 A CB -1.019 17.698 19.000 -0.473 0.000 0.818 100 A HN 0.442 nan 8.150 nan 0.000 0.443 101 G N -1.065 106.825 108.800 -1.516 0.000 2.411 101 G HA2 0.187 4.147 3.960 -0.001 0.000 0.213 101 G HA3 0.187 4.147 3.960 -0.001 0.000 0.213 101 G C 1.504 175.922 174.900 -0.803 0.000 1.166 101 G CA 1.096 45.119 45.100 -1.794 0.000 0.802 101 G HN 0.665 nan 8.290 nan 0.000 0.533 102 G N 0.189 108.642 108.800 -0.579 0.000 2.433 102 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.216 102 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.216 102 G C 1.565 176.458 174.900 -0.011 0.000 1.186 102 G CA 0.953 45.904 45.100 -0.249 0.000 0.779 102 G HN 0.372 nan 8.290 nan 0.000 0.543 103 W N 1.453 122.581 121.300 -0.287 0.000 2.381 103 W HA 0.453 5.112 4.660 -0.001 0.000 0.301 103 W C 2.129 178.535 176.519 -0.188 0.000 1.205 103 W CA -0.428 56.799 57.345 -0.196 0.000 1.285 103 W CB -1.181 28.184 29.460 -0.159 0.000 1.133 103 W HN 0.270 nan 8.180 nan 0.000 0.521 107 S N 0.954 116.650 115.700 -0.007 0.000 2.368 107 S HA -0.066 4.404 4.470 -0.001 0.000 0.224 107 S C 1.826 176.427 174.600 0.001 0.000 1.029 107 S CA 1.468 59.663 58.200 -0.010 0.000 0.988 107 S CB 0.045 63.240 63.200 -0.008 0.000 0.838 107 S HN 0.051 nan 8.310 nan 0.000 0.462 108 V N 1.921 121.839 119.914 0.006 0.000 2.407 108 V HA -0.090 4.030 4.120 -0.001 0.000 0.248 108 V C 1.714 177.820 176.094 0.021 0.000 1.055 108 V CA 1.388 63.696 62.300 0.013 0.000 1.049 108 V CB -0.591 31.241 31.823 0.014 0.000 0.662 108 V HN 0.451 nan 8.190 nan 0.000 0.455 109 L N 0.208 121.451 121.223 0.032 0.000 2.612 109 L HA 0.321 4.661 4.340 -0.001 0.000 0.230 109 L C 1.536 178.420 176.870 0.024 0.000 1.140 109 L CA 0.704 55.564 54.840 0.033 0.000 0.896 109 L CB -0.410 41.682 42.059 0.054 0.000 1.065 109 L HN 0.531 nan 8.230 nan 0.000 0.447 110 G N 0.212 109.021 108.800 0.016 0.000 2.160 110 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.244 110 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.244 110 G C 0.188 175.093 174.900 0.009 0.000 1.022 110 G CA -0.030 45.076 45.100 0.010 0.000 0.741 110 G HN 0.435 nan 8.290 nan 0.000 0.508 111 E N -1.914 118.290 120.200 0.006 0.000 2.287 111 E HA -0.149 4.200 4.350 -0.001 0.000 0.229 111 E C -1.346 175.267 176.600 0.021 0.000 1.194 111 E CA 1.192 57.590 56.400 -0.005 0.000 0.704 111 E CB -1.979 27.700 29.700 -0.035 0.000 1.216 111 E HN 0.702 nan 8.360 nan 0.000 0.381 112 P HA -0.003 nan 4.420 nan 0.000 0.269 112 P C 0.942 178.273 177.300 0.051 0.000 1.217 112 P CA -0.041 63.074 63.100 0.026 0.000 0.783 112 P CB 0.842 32.440 31.700 -0.170 0.000 0.898 113 K N 0.175 120.613 120.400 0.062 0.000 2.262 113 K HA 0.140 4.459 4.320 -0.001 0.000 0.200 113 K C 1.228 177.878 176.600 0.083 0.000 1.049 113 K CA 0.330 56.656 56.287 0.064 0.000 0.979 113 K CB -0.198 32.349 32.500 0.080 0.000 0.773 113 K HN 0.563 nan 8.250 nan 0.000 0.474 117 P HA 0.747 nan 4.420 nan 0.000 0.274 117 P C -0.706 176.586 177.300 -0.013 0.000 1.256 117 P CA -0.132 62.928 63.100 -0.067 0.000 0.795 117 P CB 1.658 33.262 31.700 -0.161 0.000 1.038 118 A N -0.144 122.718 122.820 0.069 0.000 2.612 118 A HA 0.664 4.984 4.320 -0.001 0.000 0.293 118 A C -1.592 176.056 177.584 0.107 0.000 1.075 118 A CA -0.594 51.493 52.037 0.084 0.000 0.680 118 A CB 1.697 20.769 19.000 0.120 0.000 1.279 118 A HN 0.442 nan 8.150 nan 0.000 0.411 119 V N 1.004 120.970 119.914 0.087 0.000 3.012 119 V HA 0.855 4.975 4.120 -0.001 0.000 0.307 119 V C -1.507 174.636 176.094 0.081 0.000 1.166 119 V CA -0.365 61.991 62.300 0.093 0.000 0.974 119 V CB 2.219 34.090 31.823 0.081 0.000 1.040 119 V HN 1.343 nan 8.190 nan 0.000 0.428 120 K N 4.496 124.948 120.400 0.087 0.000 2.533 120 K HA 0.990 5.310 4.320 -0.001 0.000 0.272 120 K C -1.243 175.390 176.600 0.056 0.000 0.985 120 K CA -0.582 55.744 56.287 0.065 0.000 0.876 120 K CB 2.431 34.968 32.500 0.063 0.000 1.452 120 K HN 1.343 nan 8.250 nan 0.000 0.439 121 A N 0.768 123.600 122.820 0.020 0.000 2.612 121 A HA 0.578 4.897 4.320 -0.001 0.000 0.293 121 A C -1.600 175.929 177.584 -0.091 0.000 1.075 121 A CA -0.799 51.214 52.037 -0.041 0.000 0.680 121 A CB 1.927 20.887 19.000 -0.066 0.000 1.279 121 A HN 0.336 nan 8.150 nan 0.000 0.411 122 V N 0.886 120.723 119.914 -0.129 0.000 2.370 122 V HA 0.775 4.895 4.120 -0.001 0.000 0.279 122 V C 0.460 176.419 176.094 -0.224 0.000 1.029 122 V CA 0.587 62.807 62.300 -0.132 0.000 0.870 122 V CB 0.696 32.466 31.823 -0.090 0.000 0.984 122 V HN 1.728 nan 8.190 nan 0.000 0.451 123 A N 3.606 126.293 122.820 -0.222 0.000 2.581 123 A HA 0.794 5.114 4.320 -0.001 0.000 0.290 123 A C -0.272 177.224 177.584 -0.147 0.000 1.119 123 A CA -0.616 51.232 52.037 -0.314 0.000 0.670 123 A CB 1.439 20.040 19.000 -0.665 0.000 1.280 123 A HN 0.552 nan 8.150 nan 0.000 0.425 124 T N 1.502 115.992 114.554 -0.106 0.000 2.860 124 T HA 0.508 4.857 4.350 -0.001 0.000 0.299 124 T C 0.835 175.547 174.700 0.020 0.000 1.045 124 T CA 0.656 62.740 62.100 -0.026 0.000 1.071 124 T CB 0.731 69.597 68.868 -0.002 0.000 0.985 124 T HN 1.521 nan 8.240 nan 0.000 0.537 125 A N 1.094 123.921 122.820 0.010 0.000 2.540 125 A HA 0.471 4.791 4.320 -0.001 0.000 0.239 125 A C 1.606 179.215 177.584 0.041 0.000 1.061 125 A CA 0.340 52.387 52.037 0.016 0.000 0.758 125 A CB -0.963 18.036 19.000 -0.001 0.000 0.991 125 A HN 1.604 nan 8.150 nan 0.000 0.502 126 G N 0.254 109.080 108.800 0.043 0.000 2.175 126 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.244 126 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.244 126 G C 0.203 175.141 174.900 0.063 0.000 0.982 126 G CA 0.433 45.556 45.100 0.038 0.000 0.641 126 G HN 1.578 nan 8.290 nan 0.000 0.527 127 Y N 3.570 123.852 120.300 -0.029 0.000 2.717 127 Y HA 0.439 4.989 4.550 0.000 0.000 0.330 127 Y C 1.042 176.926 175.900 -0.026 0.000 1.217 127 Y CA 0.025 58.109 58.100 -0.026 0.000 1.506 127 Y CB 0.458 38.900 38.460 -0.029 0.000 1.268 127 Y HN 0.281 nan 8.280 nan 0.000 0.561 132 P HA 0.602 nan 4.420 nan 0.000 0.288 132 P C -0.801 176.545 177.300 0.077 0.000 1.267 132 P CA -0.329 62.815 63.100 0.074 0.000 0.815 132 P CB 2.161 33.908 31.700 0.077 0.000 0.989 133 V N 0.601 120.586 119.914 0.118 0.000 2.960 133 V HA 0.772 4.891 4.120 -0.001 0.000 0.315 133 V C -0.411 175.831 176.094 0.246 0.000 1.087 133 V CA -0.684 61.685 62.300 0.114 0.000 0.982 133 V CB 1.835 33.726 31.823 0.113 0.000 1.039 133 V HN 0.895 nan 8.190 nan 0.000 0.437 134 H N 1.192 120.409 119.070 0.245 0.000 2.966 134 H HA 0.496 5.052 4.556 -0.001 0.000 0.330 134 H C -1.625 173.785 175.328 0.138 0.000 1.292 134 H CA -0.846 55.327 56.048 0.207 0.000 1.127 134 H CB 1.587 31.520 29.762 0.285 0.000 1.863 134 H HN 0.741 nan 8.280 nan 0.000 0.543 135 Y N 2.492 122.875 120.300 0.138 0.000 2.610 135 Y HA 0.025 4.574 4.550 -0.001 0.000 0.332 135 Y C 1.783 177.621 175.900 -0.104 0.000 1.201 135 Y CA 0.092 58.141 58.100 -0.085 0.000 1.465 135 Y CB 0.456 38.728 38.460 -0.313 0.000 1.283 135 Y HN 0.628 nan 8.280 nan 0.000 0.563 136 I N 1.941 122.051 120.570 -0.767 0.000 2.830 136 I HA -0.159 4.011 4.170 -0.001 0.000 0.263 136 I C 0.854 176.437 176.117 -0.890 0.000 1.230 136 I CA 1.311 61.978 61.300 -1.056 0.000 1.480 136 I CB -0.206 36.944 38.000 -1.416 0.000 1.095 136 I HN 0.592 nan 8.210 nan 0.000 0.455 137 H N 1.674 120.196 119.070 -0.914 0.000 2.740 137 H HA 0.576 5.132 4.556 -0.001 0.000 0.265 137 H C 0.233 175.424 175.328 -0.228 0.000 0.978 137 H CA 0.576 56.304 56.048 -0.534 0.000 1.198 137 H CB 0.914 30.329 29.762 -0.578 0.000 1.467 137 H HN 0.477 nan 8.280 nan 0.000 0.511 138 A N 0.789 123.579 122.820 -0.050 0.000 2.522 138 A HA 0.261 4.580 4.320 -0.001 0.000 0.290 138 A C 1.023 178.657 177.584 0.084 0.000 1.047 138 A CA -0.006 52.091 52.037 0.100 0.000 0.935 138 A CB 0.265 19.360 19.000 0.159 0.000 1.451 138 A HN 0.152 nan 8.150 nan 0.000 0.398 139 S N 1.136 116.807 115.700 -0.047 0.000 2.419 139 S HA -0.197 4.273 4.470 -0.001 0.000 0.235 139 S C 1.211 175.655 174.600 -0.260 0.000 1.019 139 S CA 1.893 59.858 58.200 -0.390 0.000 0.982 139 S CB -0.619 62.234 63.200 -0.579 0.000 0.789 139 S HN 0.743 nan 8.310 nan 0.000 0.490 140 Y N 1.635 121.900 120.300 -0.058 0.000 2.529 140 Y HA 0.320 4.869 4.550 -0.001 0.000 0.290 140 Y C 0.741 176.576 175.900 -0.107 0.000 1.177 140 Y CA -0.388 57.729 58.100 0.029 0.000 1.305 140 Y CB -0.105 38.378 38.460 0.039 0.000 1.047 140 Y HN 0.067 nan 8.280 nan 0.000 0.522 141 V N 2.087 121.924 119.914 -0.129 0.000 2.434 141 V HA -0.102 4.018 4.120 -0.001 0.000 0.281 141 V C 1.553 177.372 176.094 -0.458 0.000 1.005 141 V CA 0.415 62.550 62.300 -0.274 0.000 1.089 141 V CB 0.658 32.197 31.823 -0.474 0.000 0.978 141 V HN 0.371 nan 8.190 nan 0.000 0.474 142 R N 3.551 123.922 120.500 -0.214 0.000 2.115 142 R HA -0.121 4.219 4.340 -0.001 0.000 0.230 142 R C 2.299 178.547 176.300 -0.086 0.000 1.111 142 R CA 1.625 57.660 56.100 -0.107 0.000 0.976 142 R CB -0.029 30.354 30.300 0.138 0.000 0.870 142 R HN 0.864 nan 8.270 nan 0.000 0.445 143 S N -0.810 114.865 115.700 -0.040 0.000 2.442 143 S HA -0.139 4.331 4.470 -0.001 0.000 0.236 143 S C 1.186 175.788 174.600 0.002 0.000 1.007 143 S CA 1.152 59.370 58.200 0.031 0.000 0.965 143 S CB -0.295 62.948 63.200 0.073 0.000 0.773 143 S HN 0.489 nan 8.310 nan 0.000 0.504 144 H N -0.095 118.816 119.070 -0.265 0.000 2.595 144 H HA 0.420 4.976 4.556 0.000 0.000 0.265 144 H C -0.295 174.982 175.328 -0.084 0.000 0.953 144 H CA -0.968 54.969 56.048 -0.184 0.000 1.197 144 H CB -0.234 29.415 29.762 -0.188 0.000 1.438 144 H HN 0.338 nan 8.280 nan 0.000 0.531 145 F N 1.647 121.697 119.950 0.166 0.000 2.608 145 F HA 0.121 4.647 4.527 -0.001 0.000 0.380 145 F C 1.026 176.872 175.800 0.077 0.000 1.083 145 F CA 0.575 58.652 58.000 0.129 0.000 1.266 145 F CB -0.049 39.008 39.000 0.095 0.000 1.076 145 F HN 0.169 nan 8.300 nan 0.000 0.574 146 N N -0.047 118.812 118.700 0.264 0.000 3.308 146 N HA 0.505 5.245 4.740 -0.001 0.000 0.276 146 N C -1.730 173.844 175.510 0.107 0.000 1.533 146 N CA -0.631 52.500 53.050 0.136 0.000 0.878 146 N CB 2.057 40.586 38.487 0.070 0.000 1.566 146 N HN 0.364 nan 8.380 nan 0.000 0.546 147 S N 0.226 115.962 115.700 0.060 0.000 2.550 147 S HA 0.663 5.133 4.470 -0.001 0.000 0.270 147 S C -1.233 173.380 174.600 0.021 0.000 1.145 147 S CA -0.565 57.661 58.200 0.044 0.000 0.852 147 S CB 1.715 64.936 63.200 0.035 0.000 1.119 147 S HN 0.495 nan 8.310 nan 0.000 0.465 148 I N 1.328 121.908 120.570 0.017 0.000 2.686 148 I HA 0.437 4.607 4.170 -0.001 0.000 0.295 148 I C -0.837 175.277 176.117 -0.005 0.000 1.114 148 I CA -0.498 60.803 61.300 0.002 0.000 1.038 148 I CB 1.802 39.804 38.000 0.004 0.000 1.238 148 I HN 0.689 nan 8.210 nan 0.000 0.420 149 E N 7.301 127.490 120.200 -0.019 0.000 2.283 149 E HA 0.456 4.806 4.350 -0.001 0.000 0.278 149 E C -1.039 175.541 176.600 -0.033 0.000 1.027 149 E CA -0.550 55.829 56.400 -0.035 0.000 0.843 149 E CB 1.244 30.913 29.700 -0.051 0.000 1.062 149 E HN 0.546 nan 8.360 nan 0.000 0.401 150 I N 0.112 120.659 120.570 -0.039 0.000 3.067 150 I HA 0.946 5.116 4.170 -0.001 0.000 0.312 150 I C -0.037 176.049 176.117 -0.052 0.000 1.073 150 I CA -0.729 60.552 61.300 -0.032 0.000 1.016 150 I CB 2.371 40.364 38.000 -0.012 0.000 1.227 150 I HN 0.613 nan 8.210 nan 0.000 0.456 151 G N 2.718 111.494 108.800 -0.040 0.000 2.352 151 G HA2 0.367 4.326 3.960 -0.001 0.000 0.303 151 G HA3 0.367 4.326 3.960 -0.001 0.000 0.303 151 G C -1.784 173.098 174.900 -0.030 0.000 1.593 151 G CA -0.899 44.178 45.100 -0.040 0.000 0.963 151 G HN 0.719 nan 8.290 nan 0.000 0.685 152 I N 1.572 122.128 120.570 -0.024 0.000 2.498 152 I HA 0.285 4.455 4.170 -0.001 0.000 0.290 152 I C 1.382 177.491 176.117 -0.015 0.000 1.032 152 I CA -0.872 60.416 61.300 -0.021 0.000 1.073 152 I CB 2.190 40.174 38.000 -0.025 0.000 1.251 152 I HN 0.677 nan 8.210 nan 0.000 0.426 153 Q N 4.099 123.891 119.800 -0.014 0.000 2.112 153 Q HA -0.211 4.129 4.340 -0.001 0.000 0.206 153 Q C 0.682 176.679 176.000 -0.005 0.000 0.987 153 Q CA 2.143 57.941 55.803 -0.009 0.000 0.858 153 Q CB 0.131 28.864 28.738 -0.009 0.000 0.905 153 Q HN 0.824 nan 8.270 nan 0.000 0.420 154 D N -1.222 119.172 120.400 -0.009 0.000 2.559 154 D HA 0.366 5.006 4.640 -0.001 0.000 0.234 154 D C -0.545 175.745 176.300 -0.016 0.000 1.226 154 D CA -0.000 53.993 54.000 -0.010 0.000 0.830 154 D CB 0.216 41.009 40.800 -0.012 0.000 1.028 154 D HN 0.194 nan 8.370 nan 0.000 0.492 155 A N 0.840 123.650 122.820 -0.017 0.000 2.587 155 A HA 0.667 4.986 4.320 -0.001 0.000 0.293 155 A C -3.057 174.512 177.584 -0.024 0.000 1.087 155 A CA -1.429 50.590 52.037 -0.030 0.000 0.692 155 A CB 1.896 20.870 19.000 -0.043 0.000 1.291 155 A HN -0.029 nan 8.150 nan 0.000 0.407 156 P HA 0.348 nan 4.420 nan 0.000 0.280 156 P C -0.544 176.729 177.300 -0.046 0.000 1.244 156 P CA -0.153 62.908 63.100 -0.065 0.000 0.784 156 P CB 0.798 32.439 31.700 -0.100 0.000 0.913 157 R N 3.519 123.993 120.500 -0.044 0.000 2.726 157 R HA 0.153 4.493 4.340 -0.001 0.000 0.272 157 R C -1.329 174.948 176.300 -0.038 0.000 1.097 157 R CA -1.381 54.698 56.100 -0.034 0.000 1.198 157 R CB -0.710 29.571 30.300 -0.031 0.000 1.114 157 R HN 0.318 nan 8.270 nan 0.000 0.550 158 P HA -0.169 nan 4.420 nan 0.000 0.217 158 P C 0.149 177.433 177.300 -0.027 0.000 1.151 158 P CA 1.617 64.701 63.100 -0.027 0.000 0.849 158 P CB 0.221 31.908 31.700 -0.021 0.000 0.787 159 R N -0.843 119.635 120.500 -0.037 0.000 2.609 159 R HA 0.238 4.578 4.340 -0.001 0.000 0.326 159 R C 0.291 176.552 176.300 -0.065 0.000 1.090 159 R CA 0.027 56.098 56.100 -0.048 0.000 1.072 159 R CB 0.325 30.594 30.300 -0.052 0.000 1.330 159 R HN 0.369 nan 8.270 nan 0.000 0.572 160 E N 0.590 120.752 120.200 -0.064 0.000 2.339 160 E HA 0.547 4.897 4.350 -0.001 0.000 0.262 160 E C -0.691 175.839 176.600 -0.116 0.000 0.934 160 E CA -0.936 55.415 56.400 -0.082 0.000 0.802 160 E CB 2.460 32.113 29.700 -0.078 0.000 1.275 160 E HN -0.033 nan 8.360 nan 0.000 0.427 161 I N 1.466 121.928 120.570 -0.180 0.000 2.619 161 I HA 0.318 4.488 4.170 -0.001 0.000 0.292 161 I C -1.126 174.697 176.117 -0.489 0.000 1.100 161 I CA -0.746 60.326 61.300 -0.380 0.000 1.043 161 I CB 2.035 39.691 38.000 -0.574 0.000 1.239 161 I HN 0.255 nan 8.210 nan 0.000 0.420 162 L N 5.722 126.631 121.223 -0.523 0.000 2.280 162 L HA 0.595 4.935 4.340 -0.001 0.000 0.287 162 L C -1.530 174.958 176.870 -0.636 0.000 1.023 162 L CA -0.275 54.311 54.840 -0.423 0.000 0.819 162 L CB 0.686 42.610 42.059 -0.224 0.000 1.212 162 L HN 0.378 nan 8.230 nan 0.000 0.420 163 F N 3.986 123.663 119.950 -0.456 0.000 2.480 163 F HA 0.791 5.317 4.527 -0.001 0.000 0.329 163 F C 0.369 175.838 175.800 -0.551 0.000 1.091 163 F CA -0.491 56.974 58.000 -0.891 0.000 0.972 163 F CB 2.029 40.058 39.000 -1.617 0.000 1.150 163 F HN 0.499 nan 8.300 nan 0.000 0.467 164 A N 3.680 126.401 122.820 -0.164 0.000 2.515 164 A HA 0.897 5.217 4.320 -0.001 0.000 0.298 164 A C -1.710 176.103 177.584 0.381 0.000 1.059 164 A CA -0.639 51.469 52.037 0.117 0.000 0.698 164 A CB 1.466 20.496 19.000 0.051 0.000 1.289 164 A HN 0.731 nan 8.150 nan 0.000 0.404 165 L N 1.312 122.701 121.223 0.276 0.000 2.354 165 L HA 0.804 5.144 4.340 -0.001 0.000 0.264 165 L C -0.592 176.353 176.870 0.124 0.000 1.008 165 L CA -0.950 54.016 54.840 0.210 0.000 0.819 165 L CB 2.104 44.266 42.059 0.171 0.000 1.339 165 L HN 0.537 nan 8.230 nan 0.000 0.420 169 T N -2.765 111.787 114.554 -0.004 0.000 3.040 169 T HA 0.576 4.926 4.350 -0.001 0.000 0.250 169 T C 1.127 175.830 174.700 0.005 0.000 1.058 169 T CA 1.312 63.414 62.100 0.004 0.000 0.988 169 T CB 0.448 69.308 68.868 -0.014 0.000 0.993 169 T HN 2.032 nan 8.240 nan 0.000 0.519 170 G N 0.501 109.272 108.800 -0.048 0.000 2.435 170 G HA2 0.568 4.527 3.960 -0.001 0.000 0.296 170 G HA3 0.568 4.527 3.960 -0.001 0.000 0.296 170 G C -1.240 173.356 174.900 -0.508 0.000 1.240 170 G CA -0.414 44.585 45.100 -0.168 0.000 0.872 170 G HN 0.478 nan 8.290 nan 0.000 0.480 171 A N -0.344 122.045 122.820 -0.718 0.000 2.272 171 A HA 0.724 5.044 4.320 -0.001 0.000 0.275 171 A C 0.793 178.186 177.584 -0.319 0.000 1.096 171 A CA -0.272 51.322 52.037 -0.738 0.000 0.822 171 A CB 0.182 18.864 19.000 -0.530 0.000 1.088 171 A HN 0.699 nan 8.150 nan 0.000 0.495 172 R N -0.298 120.077 120.500 -0.208 0.000 2.697 172 R HA 0.065 4.404 4.340 -0.001 0.000 0.265 172 R C 1.462 177.673 176.300 -0.149 0.000 1.009 172 R CA 0.487 56.512 56.100 -0.125 0.000 1.099 172 R CB 0.192 30.465 30.300 -0.046 0.000 0.965 172 R HN 0.693 nan 8.270 nan 0.000 0.428 173 V N -0.248 119.539 119.914 -0.211 0.000 2.594 173 V HA -0.164 3.956 4.120 -0.001 0.000 0.253 173 V C 0.823 176.698 176.094 -0.365 0.000 1.069 173 V CA 1.378 63.484 62.300 -0.324 0.000 1.082 173 V CB -0.470 31.083 31.823 -0.450 0.000 0.680 173 V HN 0.701 nan 8.190 nan 0.000 0.469 174 H N 0.386 119.462 119.070 0.011 0.000 2.549 174 H HA 0.685 5.240 4.556 -0.001 0.000 0.253 174 H C 0.865 176.201 175.328 0.014 0.000 1.170 174 H CA -0.460 55.600 56.048 0.019 0.000 0.943 174 H CB 0.035 29.816 29.762 0.032 0.000 1.849 174 H HN 0.563 nan 8.280 nan 0.000 0.603 175 A N 2.254 125.119 122.820 0.073 0.000 2.566 175 A HA 0.184 4.503 4.320 -0.001 0.000 0.245 175 A C 1.149 178.770 177.584 0.063 0.000 1.056 175 A CA 0.207 52.276 52.037 0.054 0.000 0.757 175 A CB -0.103 18.902 19.000 0.008 0.000 0.979 175 A HN 0.735 nan 8.150 nan 0.000 0.508 176 R N 2.255 122.793 120.500 0.064 0.000 2.481 176 R HA 0.247 4.587 4.340 -0.001 0.000 0.396 176 R C -1.146 175.183 176.300 0.049 0.000 0.950 176 R CA -0.228 55.904 56.100 0.052 0.000 1.095 176 R CB -0.683 29.648 30.300 0.051 0.000 1.472 176 R HN 0.495 nan 8.270 nan 0.000 0.628 177 L N 0.903 122.160 121.223 0.056 0.000 2.910 177 L HA 0.394 4.734 4.340 -0.001 0.000 0.252 177 L C 0.996 177.900 176.870 0.056 0.000 1.195 177 L CA 0.270 55.146 54.840 0.060 0.000 1.003 177 L CB 0.789 42.895 42.059 0.079 0.000 1.328 177 L HN 0.635 nan 8.230 nan 0.000 0.540 178 G N 0.720 109.546 108.800 0.043 0.000 2.550 178 G HA2 -0.038 3.922 3.960 -0.001 0.000 0.277 178 G HA3 -0.038 3.922 3.960 -0.001 0.000 0.277 178 G C 0.498 175.423 174.900 0.041 0.000 1.190 178 G CA -0.116 45.004 45.100 0.034 0.000 0.971 178 G HN 0.932 nan 8.290 nan 0.000 0.559 179 G N -1.784 107.040 108.800 0.040 0.000 2.693 179 G HA2 0.227 4.187 3.960 -0.001 0.000 0.226 179 G HA3 0.227 4.187 3.960 -0.001 0.000 0.226 179 G C 0.071 174.983 174.900 0.019 0.000 1.354 179 G CA 0.323 45.453 45.100 0.050 0.000 0.873 179 G HN 2.218 nan 8.290 nan 0.000 0.562 180 L N 1.361 122.597 121.223 0.022 0.000 2.499 180 L HA 0.560 4.899 4.340 -0.001 0.000 0.273 180 L C 1.524 178.357 176.870 -0.063 0.000 1.195 180 L CA 1.156 55.985 54.840 -0.017 0.000 0.882 180 L CB 0.499 42.560 42.059 0.002 0.000 1.133 180 L HN 1.336 nan 8.230 nan 0.000 0.483 181 T N 0.760 115.267 114.554 -0.078 0.000 2.948 181 T HA 0.399 4.749 4.350 -0.001 0.000 0.285 181 T C 0.988 175.592 174.700 -0.161 0.000 1.019 181 T CA -0.764 61.266 62.100 -0.118 0.000 1.013 181 T CB 1.193 70.019 68.868 -0.071 0.000 1.117 181 T HN 0.633 nan 8.240 nan 0.000 0.533 182 K N 0.423 120.681 120.400 -0.237 0.000 2.063 182 K HA -0.142 4.177 4.320 -0.001 0.000 0.208 182 K C 2.110 178.668 176.600 -0.070 0.000 1.048 182 K CA 1.806 57.958 56.287 -0.225 0.000 0.928 182 K CB -0.120 32.225 32.500 -0.258 0.000 0.713 182 K HN 0.704 nan 8.250 nan 0.000 0.442 183 E N 0.102 120.267 120.200 -0.057 0.000 2.268 183 E HA -0.108 4.242 4.350 -0.001 0.000 0.195 183 E C 1.653 178.239 176.600 -0.023 0.000 0.995 183 E CA 0.754 57.140 56.400 -0.024 0.000 0.836 183 E CB 0.076 29.764 29.700 -0.019 0.000 0.763 183 E HN 0.319 nan 8.360 nan 0.000 0.491 184 A N 0.809 123.603 122.820 -0.042 0.000 2.218 184 A HA 0.074 4.393 4.320 -0.001 0.000 0.209 184 A C 0.969 178.514 177.584 -0.066 0.000 1.168 184 A CA -0.126 51.885 52.037 -0.044 0.000 0.804 184 A CB 0.292 19.265 19.000 -0.045 0.000 0.834 184 A HN 0.001 nan 8.150 nan 0.000 0.482 185 V N 2.038 121.902 119.914 -0.082 0.000 2.493 185 V HA 0.131 4.250 4.120 -0.001 0.000 0.292 185 V C 1.357 177.286 176.094 -0.275 0.000 1.016 185 V CA 1.231 63.427 62.300 -0.174 0.000 1.097 185 V CB 0.714 32.448 31.823 -0.148 0.000 0.947 185 V HN 0.662 nan 8.190 nan 0.000 0.479 186 S N 2.573 118.094 115.700 -0.298 0.000 2.648 186 S HA 0.069 4.538 4.470 -0.001 0.000 0.270 186 S C 1.049 175.602 174.600 -0.080 0.000 1.080 186 S CA 0.399 58.509 58.200 -0.150 0.000 1.159 186 S CB 0.465 63.643 63.200 -0.037 0.000 1.091 186 S HN 0.328 nan 8.310 nan 0.000 0.605 187 V N 1.658 121.477 119.914 -0.159 0.000 2.535 187 V HA 0.112 4.231 4.120 -0.001 0.000 0.246 187 V C 0.848 176.978 176.094 0.060 0.000 1.045 187 V CA 1.175 63.459 62.300 -0.026 0.000 1.058 187 V CB -1.213 30.588 31.823 -0.037 0.000 0.689 187 V HN 0.713 nan 8.190 nan 0.000 0.461 188 H N 0.937 120.013 119.070 0.011 0.000 2.791 188 H HA -0.155 4.400 4.556 -0.001 0.000 0.302 188 H C 0.701 176.038 175.328 0.014 0.000 1.198 188 H CA 0.959 57.013 56.048 0.010 0.000 1.145 188 H CB -1.342 28.414 29.762 -0.009 0.000 1.385 188 H HN 0.792 nan 8.280 nan 0.000 0.409 189 D N -0.733 119.711 120.400 0.073 0.000 2.349 189 D HA 0.206 4.845 4.640 -0.001 0.000 0.214 189 D C 1.820 178.158 176.300 0.064 0.000 1.063 189 D CA 0.798 54.835 54.000 0.061 0.000 0.847 189 D CB 0.352 41.179 40.800 0.045 0.000 0.933 189 D HN 0.569 nan 8.370 nan 0.000 0.513 190 G N 0.246 109.087 108.800 0.068 0.000 2.195 190 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.224 190 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.224 190 G C 0.986 175.936 174.900 0.083 0.000 0.990 190 G CA 0.374 45.518 45.100 0.073 0.000 0.639 190 G HN 0.423 nan 8.290 nan 0.000 0.514 191 Q N -0.802 119.061 119.800 0.106 0.000 2.581 191 Q HA 0.342 4.682 4.340 -0.001 0.000 0.222 191 Q C 1.433 177.563 176.000 0.217 0.000 0.904 191 Q CA 0.417 56.352 55.803 0.221 0.000 0.923 191 Q CB 0.756 29.659 28.738 0.275 0.000 1.117 191 Q HN 0.515 nan 8.270 nan 0.000 0.618 192 R N 0.000 120.534 120.500 0.057 0.000 2.786 192 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 192 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 192 R CB 0.000 30.233 30.300 -0.111 0.000 0.687 192 R HN 0.000 nan 8.270 nan 0.000 0.535