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 3njo_1_C DATA FIRST_RESID 3 DATA SEQUENCE SELTPEERSE LKNSIAEFHT YQLDPGSCSS LHAQRIHAPP ELVWSIVRRF DATA SEQUENCE DKPQTYKHFI KSCSVEQNFE MRVGCTRDVI VISGLSANTS TERLDILDDE DATA SEQUENCE RRVTGFSIIG GEHRLTNYKS VTTVHRFEKE NRIWTVVLES YVVDMXXXXX DATA SEQUENCE XXDTRMFADT VVKLNLQKLA TVAEAMAR 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.588 174.600 -0.021 0.000 1.055 3 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 3 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 4 E N 2.762 122.951 120.200 -0.019 0.000 2.435 4 E HA 0.529 4.880 4.350 0.002 0.000 0.254 4 E C -0.444 176.133 176.600 -0.038 0.000 1.289 4 E CA -0.766 55.623 56.400 -0.017 0.000 0.983 4 E CB 0.382 30.075 29.700 -0.012 0.000 1.010 4 E HN 0.516 nan 8.360 nan 0.000 0.509 5 L N 1.353 122.554 121.223 -0.037 0.000 2.350 5 L HA 0.194 4.535 4.340 0.002 0.000 0.275 5 L C 0.805 177.646 176.870 -0.047 0.000 1.099 5 L CA -0.683 54.124 54.840 -0.056 0.000 0.808 5 L CB 1.224 43.252 42.059 -0.051 0.000 1.149 5 L HN 0.756 nan 8.230 nan 0.000 0.442 6 T N -0.694 113.826 114.554 -0.058 0.000 2.868 6 T HA 0.179 4.530 4.350 0.002 0.000 0.292 6 T C -1.851 172.841 174.700 -0.012 0.000 1.028 6 T CA -1.516 60.564 62.100 -0.033 0.000 1.059 6 T CB 1.175 70.027 68.868 -0.027 0.000 0.991 6 T HN 0.352 nan 8.240 nan 0.000 0.531 7 P HA -0.071 nan 4.420 nan 0.000 0.218 7 P C 1.343 178.661 177.300 0.029 0.000 1.148 7 P CA 1.126 64.232 63.100 0.011 0.000 0.822 7 P CB 0.089 31.796 31.700 0.012 0.000 0.784 8 E N -0.206 120.021 120.200 0.044 0.000 2.047 8 E HA -0.186 4.165 4.350 0.002 0.000 0.191 8 E C 1.991 178.662 176.600 0.118 0.000 0.987 8 E CA 1.045 57.496 56.400 0.085 0.000 0.799 8 E CB -0.391 29.377 29.700 0.112 0.000 0.752 8 E HN 0.410 nan 8.360 nan 0.000 0.449 9 E N 0.653 120.893 120.200 0.067 0.000 2.077 9 E HA -0.166 4.185 4.350 0.002 0.000 0.193 9 E C 2.132 178.777 176.600 0.075 0.000 0.989 9 E CA 0.753 57.171 56.400 0.030 0.000 0.800 9 E CB -0.049 29.519 29.700 -0.220 0.000 0.746 9 E HN 0.130 nan 8.360 nan 0.000 0.452 10 R N 0.222 120.737 120.500 0.026 0.000 2.148 10 R HA -0.062 4.279 4.340 0.002 0.000 0.227 10 R C 2.497 178.814 176.300 0.027 0.000 1.103 10 R CA 1.044 57.152 56.100 0.013 0.000 0.983 10 R CB -0.171 30.128 30.300 -0.003 0.000 0.874 10 R HN 0.017 nan 8.270 nan 0.000 0.451 11 S N 0.491 116.219 115.700 0.047 0.000 2.362 11 S HA -0.080 4.391 4.470 0.002 0.000 0.221 11 S C 1.663 176.292 174.600 0.048 0.000 1.032 11 S CA 0.702 58.926 58.200 0.040 0.000 0.973 11 S CB 0.116 63.340 63.200 0.041 0.000 0.849 11 S HN 0.200 nan 8.310 nan 0.000 0.465 12 E N 1.433 121.691 120.200 0.097 0.000 2.070 12 E HA -0.130 4.221 4.350 0.002 0.000 0.197 12 E C 1.970 178.588 176.600 0.029 0.000 1.004 12 E CA 1.097 57.544 56.400 0.080 0.000 0.805 12 E CB -0.549 29.267 29.700 0.193 0.000 0.744 12 E HN 0.533 nan 8.360 nan 0.000 0.451 13 L N 0.736 121.985 121.223 0.043 0.000 2.552 13 L HA -0.009 4.333 4.340 0.002 0.000 0.227 13 L C 2.429 179.287 176.870 -0.020 0.000 1.146 13 L CA 0.255 55.061 54.840 -0.056 0.000 0.858 13 L CB -0.237 41.754 42.059 -0.113 0.000 0.969 13 L HN 0.045 nan 8.230 nan 0.000 0.451 14 K N 0.790 121.189 120.400 -0.002 0.000 2.044 14 K HA -0.234 4.087 4.320 0.002 0.000 0.210 14 K C 1.916 178.513 176.600 -0.004 0.000 1.049 14 K CA 1.795 58.080 56.287 -0.003 0.000 0.927 14 K CB 0.066 32.564 32.500 -0.003 0.000 0.713 14 K HN 0.230 nan 8.250 nan 0.000 0.443 15 N N 0.151 118.847 118.700 -0.007 0.000 2.043 15 N HA -0.119 4.623 4.740 0.002 0.000 0.193 15 N C 1.792 177.294 175.510 -0.014 0.000 1.037 15 N CA 1.754 54.791 53.050 -0.022 0.000 0.851 15 N CB -0.551 37.922 38.487 -0.023 0.000 1.027 15 N HN 0.128 nan 8.380 nan 0.000 0.422 16 S N 0.703 116.448 115.700 0.075 0.000 2.419 16 S HA 0.021 4.492 4.470 0.002 0.000 0.233 16 S C 2.029 176.791 174.600 0.269 0.000 1.016 16 S CA 0.526 58.871 58.200 0.241 0.000 0.974 16 S CB -0.142 63.348 63.200 0.484 0.000 0.786 16 S HN 0.296 nan 8.310 nan 0.000 0.492 17 I N 1.395 122.073 120.570 0.181 0.000 2.353 17 I HA -0.129 4.043 4.170 0.002 0.000 0.248 17 I C 2.575 178.730 176.117 0.063 0.000 1.119 17 I CA 0.979 62.394 61.300 0.192 0.000 1.417 17 I CB -0.387 37.654 38.000 0.068 0.000 1.078 17 I HN 0.268 nan 8.210 nan 0.000 0.421 18 A N -0.140 122.667 122.820 -0.022 0.000 2.066 18 A HA -0.189 4.132 4.320 0.002 0.000 0.218 18 A C 2.250 179.729 177.584 -0.176 0.000 1.157 18 A CA 1.504 53.490 52.037 -0.084 0.000 0.670 18 A CB -0.352 18.600 19.000 -0.081 0.000 0.804 18 A HN 0.507 nan 8.150 nan 0.000 0.453 19 E N -2.209 117.833 120.200 -0.263 0.000 2.290 19 E HA 0.088 4.439 4.350 0.002 0.000 0.197 19 E C 0.725 176.885 176.600 -0.733 0.000 0.948 19 E CA 0.368 56.445 56.400 -0.539 0.000 0.895 19 E CB 0.153 29.427 29.700 -0.709 0.000 0.865 19 E HN 0.539 nan 8.360 nan 0.000 0.486 20 F N -1.238 118.598 119.950 -0.190 0.000 2.752 20 F HA 0.256 4.784 4.527 0.002 0.000 0.310 20 F C 1.436 176.838 175.800 -0.663 0.000 1.097 20 F CA 0.032 57.785 58.000 -0.412 0.000 1.238 20 F CB 0.623 39.338 39.000 -0.475 0.000 1.061 20 F HN 0.059 nan 8.300 nan 0.000 0.591 21 H N -1.085 117.934 119.070 -0.084 0.000 2.674 21 H HA 0.318 4.875 4.556 0.002 0.000 0.274 21 H C -0.169 174.952 175.328 -0.344 0.000 1.121 21 H CA 0.213 56.143 56.048 -0.196 0.000 1.132 21 H CB 0.378 30.148 29.762 0.014 0.000 1.606 21 H HN -0.089 nan 8.280 nan 0.000 0.558 22 T N 1.882 116.247 114.554 -0.316 0.000 2.756 22 T HA 0.329 4.680 4.350 0.002 0.000 0.290 22 T C -0.397 174.110 174.700 -0.322 0.000 0.985 22 T CA -0.367 61.603 62.100 -0.217 0.000 0.955 22 T CB 0.644 69.443 68.868 -0.114 0.000 0.930 22 T HN 0.063 nan 8.240 nan 0.000 0.451 23 Y N 1.275 121.563 120.300 -0.020 0.000 2.419 23 Y HA 0.404 4.955 4.550 0.002 0.000 0.328 23 Y C 0.785 176.670 175.900 -0.025 0.000 1.162 23 Y CA -1.285 56.799 58.100 -0.027 0.000 1.174 23 Y CB 1.030 39.467 38.460 -0.038 0.000 1.228 23 Y HN 0.298 nan 8.280 nan 0.000 0.473 24 Q N 3.194 123.078 119.800 0.139 0.000 2.361 24 Q HA 0.284 4.626 4.340 0.002 0.000 0.250 24 Q C -0.669 175.375 176.000 0.074 0.000 1.023 24 Q CA -0.081 55.768 55.803 0.076 0.000 0.915 24 Q CB 0.550 29.316 28.738 0.046 0.000 1.238 24 Q HN 0.617 nan 8.270 nan 0.000 0.451 25 L N 1.950 123.207 121.223 0.056 0.000 2.436 25 L HA 0.259 4.601 4.340 0.002 0.000 0.265 25 L C 0.343 177.228 176.870 0.024 0.000 1.168 25 L CA -0.203 54.657 54.840 0.033 0.000 0.815 25 L CB 0.529 42.602 42.059 0.024 0.000 1.109 25 L HN 0.345 nan 8.230 nan 0.000 0.462 26 D N 1.304 121.714 120.400 0.018 0.000 2.269 26 D HA 0.348 4.990 4.640 0.002 0.000 0.244 26 D C -2.359 173.951 176.300 0.016 0.000 0.992 26 D CA -1.522 52.489 54.000 0.018 0.000 0.894 26 D CB 1.431 42.243 40.800 0.019 0.000 1.248 26 D HN 0.187 nan 8.370 nan 0.000 0.468 27 P HA 0.185 nan 4.420 nan 0.000 0.258 27 P C 0.686 177.997 177.300 0.019 0.000 1.187 27 P CA 0.581 63.690 63.100 0.016 0.000 0.767 27 P CB 0.364 32.073 31.700 0.015 0.000 0.770 28 G N 1.830 110.641 108.800 0.019 0.000 2.192 28 G HA2 -0.153 3.808 3.960 0.002 0.000 0.193 28 G HA3 -0.153 3.808 3.960 0.002 0.000 0.193 28 G C 0.209 175.126 174.900 0.028 0.000 0.999 28 G CA 0.122 45.236 45.100 0.024 0.000 0.659 28 G HN 0.764 nan 8.290 nan 0.000 0.503 29 S N -0.730 114.983 115.700 0.021 0.000 2.664 29 S HA 0.850 5.322 4.470 0.002 0.000 0.304 29 S C 0.261 174.867 174.600 0.010 0.000 1.099 29 S CA -0.142 58.069 58.200 0.018 0.000 1.003 29 S CB 2.544 65.745 63.200 0.002 0.000 1.092 29 S HN 1.803 nan 8.310 nan 0.000 0.525 30 C N -0.351 118.952 119.300 0.006 0.000 3.080 30 C HA 0.949 5.411 4.460 0.002 0.000 0.307 30 C C -0.295 174.646 174.990 -0.082 0.000 1.311 30 C CA -0.651 58.359 59.018 -0.013 0.000 1.533 30 C CB 0.907 28.661 27.740 0.023 0.000 1.970 30 C HN 1.000 nan 8.230 nan 0.000 0.467 31 S N 0.752 116.373 115.700 -0.132 0.000 2.541 31 S HA 0.841 5.312 4.470 0.002 0.000 0.280 31 S C -0.941 173.463 174.600 -0.327 0.000 1.112 31 S CA -0.043 57.989 58.200 -0.279 0.000 0.925 31 S CB 1.787 64.900 63.200 -0.145 0.000 1.067 31 S HN 1.436 nan 8.310 nan 0.000 0.479 32 S N 2.257 117.580 115.700 -0.628 0.000 2.569 32 S HA 0.823 5.294 4.470 0.002 0.000 0.280 32 S C -1.852 172.500 174.600 -0.414 0.000 1.111 32 S CA -0.609 57.296 58.200 -0.492 0.000 0.887 32 S CB 1.386 64.339 63.200 -0.411 0.000 1.095 32 S HN 0.811 nan 8.310 nan 0.000 0.476 33 L N 3.963 124.962 121.223 -0.373 0.000 2.381 33 L HA 0.717 5.058 4.340 0.002 0.000 0.268 33 L C -1.384 175.201 176.870 -0.475 0.000 0.997 33 L CA -0.122 54.559 54.840 -0.265 0.000 0.818 33 L CB 1.804 43.765 42.059 -0.164 0.000 1.310 33 L HN 0.811 nan 8.230 nan 0.000 0.416 34 H N 2.935 122.018 119.070 0.022 0.000 2.895 34 H HA 0.859 5.416 4.556 0.002 0.000 0.373 34 H C -1.181 174.160 175.328 0.022 0.000 1.174 34 H CA -0.617 55.456 56.048 0.042 0.000 1.144 34 H CB 2.102 31.923 29.762 0.099 0.000 1.793 34 H HN 0.837 nan 8.280 nan 0.000 0.551 35 A N 1.425 124.333 122.820 0.147 0.000 2.423 35 A HA 0.545 4.866 4.320 0.002 0.000 0.304 35 A C -0.998 176.640 177.584 0.089 0.000 1.104 35 A CA -0.633 51.456 52.037 0.086 0.000 0.757 35 A CB 2.359 21.376 19.000 0.028 0.000 1.313 35 A HN 0.543 nan 8.150 nan 0.000 0.423 36 Q N 0.677 120.522 119.800 0.076 0.000 2.334 36 Q HA 0.357 4.698 4.340 0.002 0.000 0.249 36 Q C -1.023 174.995 176.000 0.031 0.000 0.909 36 Q CA -0.202 55.633 55.803 0.053 0.000 0.823 36 Q CB 1.191 29.970 28.738 0.069 0.000 1.353 36 Q HN 0.767 nan 8.270 nan 0.000 0.433 37 R N 4.632 125.114 120.500 -0.030 0.000 2.267 37 R HA 0.461 4.802 4.340 0.002 0.000 0.319 37 R C -0.798 175.406 176.300 -0.159 0.000 1.067 37 R CA -0.021 56.019 56.100 -0.100 0.000 0.936 37 R CB 0.413 30.578 30.300 -0.225 0.000 1.006 37 R HN 0.723 nan 8.270 nan 0.000 0.452 38 I N 5.236 125.750 120.570 -0.093 0.000 2.411 38 I HA 0.167 4.339 4.170 0.002 0.000 0.284 38 I C -0.061 176.027 176.117 -0.049 0.000 1.012 38 I CA -0.855 60.407 61.300 -0.064 0.000 1.119 38 I CB 1.569 39.594 38.000 0.042 0.000 1.261 38 I HN 0.561 nan 8.210 nan 0.000 0.448 39 H N 6.457 125.596 119.070 0.115 0.000 3.198 39 H HA 0.525 5.082 4.556 0.002 0.000 0.255 39 H C -0.023 175.383 175.328 0.129 0.000 1.729 39 H CA -0.043 56.087 56.048 0.137 0.000 1.495 39 H CB -0.041 29.758 29.762 0.061 0.000 1.807 39 H HN 0.707 nan 8.280 nan 0.000 0.554 40 A N 3.109 126.058 122.820 0.215 0.000 2.601 40 A HA 0.484 4.805 4.320 0.002 0.000 0.291 40 A C -2.949 174.720 177.584 0.140 0.000 1.075 40 A CA -1.654 50.476 52.037 0.155 0.000 0.671 40 A CB 1.244 20.312 19.000 0.114 0.000 1.277 40 A HN 0.090 nan 8.150 nan 0.000 0.417 41 P HA 0.268 nan 4.420 nan 0.000 0.271 41 P C -2.028 175.320 177.300 0.081 0.000 1.220 41 P CA -0.913 62.237 63.100 0.084 0.000 0.768 41 P CB 0.455 32.195 31.700 0.067 0.000 0.848 42 P HA -0.261 nan 4.420 nan 0.000 0.216 42 P C 1.546 178.907 177.300 0.101 0.000 1.157 42 P CA 1.705 64.840 63.100 0.058 0.000 0.880 42 P CB -0.205 31.490 31.700 -0.009 0.000 0.791 43 E N 0.084 120.336 120.200 0.086 0.000 2.070 43 E HA -0.213 4.139 4.350 0.002 0.000 0.197 43 E C 2.201 178.894 176.600 0.155 0.000 1.004 43 E CA 1.243 57.727 56.400 0.141 0.000 0.805 43 E CB -1.568 28.185 29.700 0.089 0.000 0.744 43 E HN 0.272 nan 8.360 nan 0.000 0.451 44 L N 1.057 122.339 121.223 0.098 0.000 1.994 44 L HA -0.167 4.174 4.340 0.002 0.000 0.208 44 L C 2.680 179.586 176.870 0.061 0.000 1.071 44 L CA 1.252 56.133 54.840 0.068 0.000 0.745 44 L CB -0.186 41.906 42.059 0.057 0.000 0.892 44 L HN -0.047 nan 8.230 nan 0.000 0.431 45 V N -0.478 119.484 119.914 0.081 0.000 2.392 45 V HA -0.357 3.764 4.120 0.002 0.000 0.249 45 V C 2.078 178.219 176.094 0.078 0.000 1.059 45 V CA 2.361 64.699 62.300 0.063 0.000 1.051 45 V CB -0.920 30.953 31.823 0.084 0.000 0.658 45 V HN 0.747 nan 8.190 nan 0.000 0.455 46 W N 1.310 122.572 121.300 -0.063 0.000 2.388 46 W HA -0.206 4.455 4.660 0.002 0.000 0.294 46 W C 2.591 179.071 176.519 -0.064 0.000 1.212 46 W CA 1.552 58.850 57.345 -0.077 0.000 1.271 46 W CB -0.110 29.308 29.460 -0.071 0.000 1.126 46 W HN 0.502 nan 8.180 nan 0.000 0.535 47 S N 0.467 116.055 115.700 -0.187 0.000 2.447 47 S HA -0.182 4.289 4.470 0.002 0.000 0.233 47 S C 1.660 176.096 174.600 -0.274 0.000 1.006 47 S CA 1.296 59.324 58.200 -0.287 0.000 0.957 47 S CB -0.812 62.330 63.200 -0.096 0.000 0.773 47 S HN 0.362 nan 8.310 nan 0.000 0.507 48 I N 0.855 121.291 120.570 -0.225 0.000 2.339 48 I HA -0.036 4.135 4.170 0.002 0.000 0.245 48 I C 2.388 178.287 176.117 -0.364 0.000 1.096 48 I CA 0.610 61.789 61.300 -0.202 0.000 1.408 48 I CB -0.434 37.476 38.000 -0.150 0.000 1.092 48 I HN 0.183 nan 8.210 nan 0.000 0.423 49 V N 2.293 121.909 119.914 -0.496 0.000 2.407 49 V HA -0.262 3.859 4.120 0.002 0.000 0.248 49 V C 2.666 178.479 176.094 -0.469 0.000 1.055 49 V CA 2.235 64.189 62.300 -0.577 0.000 1.049 49 V CB -0.889 30.761 31.823 -0.287 0.000 0.662 49 V HN 0.529 nan 8.190 nan 0.000 0.455 50 R N 0.252 120.284 120.500 -0.780 0.000 2.189 50 R HA -0.070 4.272 4.340 0.002 0.000 0.223 50 R C 0.993 177.163 176.300 -0.216 0.000 1.092 50 R CA 0.575 56.246 56.100 -0.715 0.000 0.989 50 R CB -0.327 29.286 30.300 -1.145 0.000 0.876 50 R HN 0.223 nan 8.270 nan 0.000 0.457 51 R N 1.791 122.208 120.500 -0.138 0.000 2.824 51 R HA -0.038 4.304 4.340 0.002 0.000 0.240 51 R C 0.276 176.644 176.300 0.113 0.000 1.548 51 R CA -0.168 55.942 56.100 0.016 0.000 1.119 51 R CB -0.691 29.610 30.300 0.003 0.000 1.189 51 R HN 0.280 nan 8.270 nan 0.000 0.596 52 F N 2.436 122.404 119.950 0.029 0.000 2.333 52 F HA -0.194 4.334 4.527 0.002 0.000 0.300 52 F C 1.549 177.320 175.800 -0.048 0.000 1.083 52 F CA 1.675 59.697 58.000 0.035 0.000 1.395 52 F CB 0.285 39.350 39.000 0.108 0.000 1.056 52 F HN 0.406 nan 8.300 nan 0.000 0.529 53 D N -0.642 119.706 120.400 -0.086 0.000 2.333 53 D HA -0.074 4.567 4.640 0.002 0.000 0.208 53 D C 0.348 176.480 176.300 -0.280 0.000 0.984 53 D CA 0.514 54.313 54.000 -0.335 0.000 0.873 53 D CB -0.418 40.142 40.800 -0.400 0.000 0.935 53 D HN 0.274 nan 8.370 nan 0.000 0.521 54 K N 1.254 121.548 120.400 -0.177 0.000 2.877 54 K HA 0.209 4.531 4.320 0.002 0.000 0.176 54 K C -2.049 174.438 176.600 -0.189 0.000 1.075 54 K CA -1.402 54.787 56.287 -0.162 0.000 0.939 54 K CB 2.299 34.748 32.500 -0.085 0.000 1.237 54 K HN -0.036 nan 8.250 nan 0.000 0.607 55 P HA -0.231 nan 4.420 nan 0.000 0.219 55 P C 1.243 178.121 177.300 -0.704 0.000 1.150 55 P CA 1.091 63.795 63.100 -0.660 0.000 0.814 55 P CB 0.263 31.623 31.700 -0.568 0.000 0.787 56 Q N -0.076 119.481 119.800 -0.405 0.000 2.368 56 Q HA -0.117 4.224 4.340 0.002 0.000 0.210 56 Q C 1.322 177.161 176.000 -0.269 0.000 0.982 56 Q CA 1.614 57.232 55.803 -0.309 0.000 0.884 56 Q CB -1.920 26.696 28.738 -0.203 0.000 0.933 56 Q HN 0.153 nan 8.270 nan 0.000 0.460 57 T N 0.983 115.400 114.554 -0.229 0.000 2.788 57 T HA -0.133 4.218 4.350 0.002 0.000 0.268 57 T C 1.049 175.730 174.700 -0.030 0.000 1.044 57 T CA 1.798 63.855 62.100 -0.073 0.000 1.139 57 T CB -0.273 68.633 68.868 0.063 0.000 0.867 57 T HN 0.774 nan 8.240 nan 0.000 0.454 58 Y N -0.569 119.647 120.300 -0.141 0.000 2.471 58 Y HA 0.577 5.128 4.550 0.002 0.000 0.249 58 Y C 0.356 176.120 175.900 -0.226 0.000 1.116 58 Y CA -1.077 56.930 58.100 -0.155 0.000 1.240 58 Y CB 0.218 38.621 38.460 -0.093 0.000 1.251 58 Y HN -0.120 nan 8.280 nan 0.000 0.527 59 K N 0.885 120.966 120.400 -0.531 0.000 2.166 59 K HA 0.344 4.665 4.320 0.002 0.000 0.245 59 K C -0.823 175.522 176.600 -0.425 0.000 0.967 59 K CA -0.935 55.093 56.287 -0.431 0.000 0.863 59 K CB 1.231 33.484 32.500 -0.411 0.000 1.107 59 K HN 0.100 nan 8.250 nan 0.000 0.436 60 H N 0.477 119.415 119.070 -0.219 0.000 2.508 60 H HA 0.230 4.787 4.556 0.002 0.000 0.344 60 H C 0.132 175.303 175.328 -0.262 0.000 1.192 60 H CA -0.439 55.359 56.048 -0.417 0.000 1.290 60 H CB 0.647 29.928 29.762 -0.801 0.000 1.571 60 H HN 0.607 nan 8.280 nan 0.000 0.555 61 F N -1.756 118.241 119.950 0.079 0.000 2.914 61 F HA -0.211 4.317 4.527 0.002 0.000 0.304 61 F C 0.136 175.918 175.800 -0.029 0.000 0.712 61 F CA 0.040 58.050 58.000 0.016 0.000 1.211 61 F CB -1.639 37.377 39.000 0.026 0.000 1.515 61 F HN 0.301 nan 8.300 nan 0.000 0.350 62 I N 1.480 122.069 120.570 0.033 0.000 2.337 62 I HA 0.081 4.252 4.170 0.002 0.000 0.291 62 I C 1.444 177.540 176.117 -0.037 0.000 1.046 62 I CA -0.016 61.263 61.300 -0.035 0.000 1.324 62 I CB 1.170 39.092 38.000 -0.129 0.000 1.409 62 I HN 0.219 nan 8.210 nan 0.000 0.494 63 K N 4.595 124.981 120.400 -0.023 0.000 2.044 63 K HA -0.027 4.295 4.320 0.002 0.000 0.204 63 K C 0.497 177.065 176.600 -0.054 0.000 1.049 63 K CA 0.889 57.160 56.287 -0.027 0.000 0.945 63 K CB 0.411 32.901 32.500 -0.015 0.000 0.724 63 K HN 0.819 nan 8.250 nan 0.000 0.440 64 S N -1.993 113.663 115.700 -0.072 0.000 2.595 64 S HA 0.289 4.760 4.470 0.002 0.000 0.270 64 S C -1.585 172.940 174.600 -0.124 0.000 1.145 64 S CA -1.210 56.934 58.200 -0.093 0.000 0.825 64 S CB 1.515 64.670 63.200 -0.075 0.000 1.107 64 S HN 0.173 nan 8.310 nan 0.000 0.461 65 C N 3.258 122.466 119.300 -0.153 0.000 2.407 65 C HA 0.829 5.290 4.460 0.002 0.000 0.328 65 C C -0.105 174.767 174.990 -0.197 0.000 1.137 65 C CA 0.144 59.042 59.018 -0.200 0.000 1.390 65 C CB -0.200 27.378 27.740 -0.270 0.000 1.989 65 C HN 1.103 nan 8.230 nan 0.000 0.432 66 S N 5.552 121.151 115.700 -0.168 0.000 2.442 66 S HA 0.799 5.270 4.470 0.002 0.000 0.297 66 S C -0.134 174.364 174.600 -0.170 0.000 1.131 66 S CA -0.420 57.692 58.200 -0.147 0.000 1.092 66 S CB 1.210 64.356 63.200 -0.090 0.000 0.998 66 S HN 1.467 nan 8.310 nan 0.000 0.478 67 V N 0.218 120.005 119.914 -0.212 0.000 3.182 67 V HA 0.646 4.767 4.120 0.002 0.000 0.311 67 V C 0.122 176.185 176.094 -0.052 0.000 1.221 67 V CA -1.371 60.799 62.300 -0.217 0.000 1.060 67 V CB 0.476 31.882 31.823 -0.695 0.000 1.164 67 V HN 0.886 nan 8.190 nan 0.000 0.466 68 E N 0.704 120.969 120.200 0.107 0.000 2.428 68 E HA 0.192 4.543 4.350 0.002 0.000 0.257 68 E C -0.150 176.544 176.600 0.158 0.000 1.197 68 E CA -0.010 56.485 56.400 0.158 0.000 0.974 68 E CB 0.367 30.203 29.700 0.226 0.000 0.976 68 E HN 0.817 nan 8.360 nan 0.000 0.463 69 Q N 1.433 121.302 119.800 0.115 0.000 2.227 69 Q HA 0.215 4.556 4.340 0.002 0.000 0.245 69 Q C -0.345 175.724 176.000 0.114 0.000 0.926 69 Q CA -0.754 55.108 55.803 0.097 0.000 0.895 69 Q CB 0.968 29.739 28.738 0.055 0.000 1.230 69 Q HN 0.467 nan 8.270 nan 0.000 0.450 70 N N -0.118 118.644 118.700 0.104 0.000 2.713 70 N HA -0.247 4.494 4.740 0.002 0.000 0.251 70 N C -0.627 174.949 175.510 0.110 0.000 1.117 70 N CA 1.017 54.118 53.050 0.085 0.000 0.770 70 N CB -1.735 36.780 38.487 0.047 0.000 1.137 70 N HN 0.769 nan 8.380 nan 0.000 0.566 71 F N 2.081 122.042 119.950 0.017 0.000 2.568 71 F HA -0.001 4.528 4.527 0.002 0.000 0.394 71 F C 0.813 176.630 175.800 0.028 0.000 1.032 71 F CA 0.399 58.416 58.000 0.027 0.000 1.242 71 F CB 0.446 39.465 39.000 0.032 0.000 0.966 71 F HN 0.080 nan 8.300 nan 0.000 0.560 72 E N 6.814 126.486 120.200 -0.881 0.000 2.199 72 E HA 0.297 4.648 4.350 0.002 0.000 0.265 72 E C -0.983 175.046 176.600 -0.951 0.000 0.882 72 E CA -0.877 55.097 56.400 -0.709 0.000 0.759 72 E CB 1.375 30.889 29.700 -0.311 0.000 1.148 72 E HN 0.735 nan 8.360 nan 0.000 0.412 73 M N 6.070 125.278 119.600 -0.654 0.000 2.220 73 M HA 0.275 4.757 4.480 0.002 0.000 0.343 73 M C -0.763 175.423 176.300 -0.191 0.000 1.470 73 M CA 0.223 55.319 55.300 -0.340 0.000 1.161 73 M CB -0.041 32.522 32.600 -0.062 0.000 1.737 73 M HN 0.537 nan 8.290 nan 0.000 0.464 74 R N 3.638 124.043 120.500 -0.158 0.000 2.668 74 R HA 0.501 4.843 4.340 0.002 0.000 0.272 74 R C -1.786 174.455 176.300 -0.098 0.000 1.019 74 R CA -1.044 54.993 56.100 -0.105 0.000 0.894 74 R CB 0.891 31.134 30.300 -0.096 0.000 1.228 74 R HN 0.406 nan 8.270 nan 0.000 0.460 75 V N 2.402 122.271 119.914 -0.075 0.000 2.584 75 V HA 0.207 4.328 4.120 0.002 0.000 0.303 75 V C 1.437 177.502 176.094 -0.049 0.000 1.035 75 V CA 2.324 64.582 62.300 -0.071 0.000 1.172 75 V CB 0.579 32.380 31.823 -0.035 0.000 0.896 75 V HN 1.151 nan 8.190 nan 0.000 0.486 76 G N 3.130 111.901 108.800 -0.048 0.000 2.316 76 G HA2 -0.220 3.741 3.960 0.002 0.000 0.203 76 G HA3 -0.220 3.741 3.960 0.002 0.000 0.203 76 G C 0.498 175.412 174.900 0.024 0.000 0.999 76 G CA -0.083 45.016 45.100 -0.002 0.000 0.649 76 G HN 1.296 nan 8.290 nan 0.000 0.489 77 C N 2.224 121.531 119.300 0.012 0.000 2.727 77 C HA 0.745 5.206 4.460 0.002 0.000 0.401 77 C C 1.196 176.305 174.990 0.199 0.000 1.294 77 C CA 0.705 59.791 59.018 0.114 0.000 2.134 77 C CB 0.297 28.141 27.740 0.174 0.000 2.724 77 C HN 1.371 nan 8.230 nan 0.000 0.677 78 T N -0.078 114.647 114.554 0.286 0.000 2.927 78 T HA 0.871 5.222 4.350 0.002 0.000 0.286 78 T C -0.638 174.260 174.700 0.330 0.000 1.040 78 T CA -0.862 61.431 62.100 0.320 0.000 1.010 78 T CB 1.459 70.443 68.868 0.193 0.000 1.177 78 T HN 1.228 nan 8.240 nan 0.000 0.546 79 R N -0.330 120.279 120.500 0.181 0.000 2.739 79 R HA 0.685 5.026 4.340 0.002 0.000 0.271 79 R C -2.046 174.203 176.300 -0.084 0.000 1.010 79 R CA -0.936 55.124 56.100 -0.066 0.000 0.897 79 R CB 1.635 31.681 30.300 -0.423 0.000 1.236 79 R HN 0.596 nan 8.270 nan 0.000 0.466 80 D N 1.700 122.022 120.400 -0.130 0.000 2.620 80 D HA 0.319 4.960 4.640 0.002 0.000 0.252 80 D C -1.155 175.072 176.300 -0.122 0.000 1.207 80 D CA -0.385 53.562 54.000 -0.089 0.000 0.884 80 D CB 2.677 43.445 40.800 -0.053 0.000 1.262 80 D HN 0.256 nan 8.370 nan 0.000 0.552 81 V N 4.071 123.919 119.914 -0.110 0.000 2.378 81 V HA 0.370 4.492 4.120 0.002 0.000 0.288 81 V C 0.109 176.161 176.094 -0.070 0.000 1.016 81 V CA -0.724 61.505 62.300 -0.119 0.000 0.840 81 V CB 1.400 33.131 31.823 -0.154 0.000 0.994 81 V HN 0.375 nan 8.190 nan 0.000 0.431 82 I N 6.018 126.550 120.570 -0.063 0.000 2.325 82 I HA 0.325 4.496 4.170 0.002 0.000 0.291 82 I C 0.464 176.566 176.117 -0.024 0.000 1.019 82 I CA 0.031 61.309 61.300 -0.038 0.000 1.302 82 I CB 1.511 39.489 38.000 -0.036 0.000 1.401 82 I HN 0.568 nan 8.210 nan 0.000 0.485 83 V N 5.041 124.952 119.914 -0.005 0.000 3.264 83 V HA 0.378 4.499 4.120 0.002 0.000 0.304 83 V C 0.652 176.767 176.094 0.036 0.000 1.086 83 V CA -0.812 61.505 62.300 0.028 0.000 1.090 83 V CB 0.848 32.686 31.823 0.026 0.000 1.112 83 V HN 0.681 nan 8.190 nan 0.000 0.472 84 I N 1.064 121.685 120.570 0.086 0.000 2.993 84 I HA 0.145 4.316 4.170 0.002 0.000 0.286 84 I C 0.865 177.006 176.117 0.041 0.000 1.215 84 I CA 0.670 62.022 61.300 0.086 0.000 1.393 84 I CB 1.246 39.358 38.000 0.187 0.000 1.371 84 I HN 0.922 nan 8.210 nan 0.000 0.602 85 S N 3.508 119.223 115.700 0.025 0.000 2.525 85 S HA 0.614 5.086 4.470 0.002 0.000 0.278 85 S C 0.330 174.928 174.600 -0.004 0.000 1.234 85 S CA 0.362 58.562 58.200 0.001 0.000 1.058 85 S CB 0.911 64.110 63.200 -0.002 0.000 0.983 85 S HN 1.063 nan 8.310 nan 0.000 0.495 86 G N 3.377 112.159 108.800 -0.030 0.000 2.200 86 G HA2 -0.064 3.897 3.960 0.002 0.000 0.145 86 G HA3 -0.064 3.897 3.960 0.002 0.000 0.145 86 G C -0.518 174.330 174.900 -0.087 0.000 1.021 86 G CA -0.432 44.643 45.100 -0.042 0.000 0.720 86 G HN 0.626 nan 8.290 nan 0.000 0.494 87 L N 0.293 121.458 121.223 -0.096 0.000 2.323 87 L HA 0.592 4.933 4.340 0.002 0.000 0.265 87 L C 1.757 178.548 176.870 -0.132 0.000 1.012 87 L CA -0.767 53.987 54.840 -0.143 0.000 0.820 87 L CB 1.654 43.630 42.059 -0.137 0.000 1.334 87 L HN 0.052 nan 8.230 nan 0.000 0.427 88 S N 1.035 116.626 115.700 -0.182 0.000 2.414 88 S HA -0.158 4.313 4.470 0.002 0.000 0.225 88 S C 0.927 175.457 174.600 -0.116 0.000 1.041 88 S CA 1.435 59.541 58.200 -0.156 0.000 1.114 88 S CB -0.267 62.806 63.200 -0.212 0.000 1.064 88 S HN 0.743 nan 8.310 nan 0.000 0.420 89 A N 1.478 124.226 122.820 -0.121 0.000 2.536 89 A HA 0.171 4.493 4.320 0.002 0.000 0.234 89 A C 1.002 178.559 177.584 -0.044 0.000 1.076 89 A CA 0.148 52.147 52.037 -0.063 0.000 0.769 89 A CB -0.013 18.965 19.000 -0.037 0.000 1.020 89 A HN 0.507 nan 8.150 nan 0.000 0.508 90 N N -1.665 117.021 118.700 -0.024 0.000 2.559 90 N HA 0.136 4.877 4.740 0.002 0.000 0.247 90 N C 0.138 175.642 175.510 -0.010 0.000 1.063 90 N CA 1.377 54.415 53.050 -0.020 0.000 0.876 90 N CB 0.521 38.995 38.487 -0.023 0.000 1.608 90 N HN 0.952 nan 8.380 nan 0.000 0.467 91 T N -2.528 112.026 114.554 0.000 0.000 2.864 91 T HA 0.709 5.061 4.350 0.002 0.000 0.299 91 T C -1.158 173.564 174.700 0.037 0.000 1.166 91 T CA -0.642 61.461 62.100 0.006 0.000 1.007 91 T CB 2.277 71.145 68.868 0.000 0.000 1.219 91 T HN -0.137 nan 8.240 nan 0.000 0.506 92 S N 0.468 116.185 115.700 0.029 0.000 2.649 92 S HA 0.608 5.079 4.470 0.002 0.000 0.274 92 S C -0.958 173.664 174.600 0.037 0.000 1.176 92 S CA -0.586 57.647 58.200 0.054 0.000 0.988 92 S CB 1.384 64.588 63.200 0.007 0.000 1.071 92 S HN 0.948 nan 8.310 nan 0.000 0.478 93 T N 4.122 118.727 114.554 0.084 0.000 2.799 93 T HA 0.506 4.857 4.350 0.002 0.000 0.286 93 T C -0.589 174.184 174.700 0.122 0.000 0.973 93 T CA -0.610 61.540 62.100 0.083 0.000 1.035 93 T CB 1.053 69.980 68.868 0.098 0.000 0.932 93 T HN 0.578 nan 8.240 nan 0.000 0.469 94 E N 1.629 121.911 120.200 0.135 0.000 2.248 94 E HA 0.447 4.799 4.350 0.002 0.000 0.267 94 E C -0.499 176.333 176.600 0.387 0.000 0.877 94 E CA -0.863 55.689 56.400 0.254 0.000 0.759 94 E CB 2.472 32.238 29.700 0.110 0.000 1.182 94 E HN 0.364 nan 8.360 nan 0.000 0.418 95 R N 2.700 123.433 120.500 0.389 0.000 2.532 95 R HA 0.383 4.724 4.340 0.002 0.000 0.295 95 R C -1.134 175.294 176.300 0.213 0.000 0.968 95 R CA -0.863 55.404 56.100 0.278 0.000 0.916 95 R CB 0.859 31.266 30.300 0.178 0.000 1.124 95 R HN 0.354 nan 8.270 nan 0.000 0.463 96 L N 3.797 124.943 121.223 -0.128 0.000 2.290 96 L HA 0.240 4.581 4.340 0.002 0.000 0.284 96 L C -0.228 176.584 176.870 -0.098 0.000 1.078 96 L CA 0.550 55.175 54.840 -0.357 0.000 0.815 96 L CB 1.326 42.836 42.059 -0.915 0.000 1.162 96 L HN 0.752 nan 8.230 nan 0.000 0.435 97 D N 4.280 124.679 120.400 -0.003 0.000 2.431 97 D HA 0.250 4.892 4.640 0.002 0.000 0.227 97 D C 0.097 176.409 176.300 0.020 0.000 1.030 97 D CA 0.754 54.771 54.000 0.028 0.000 0.897 97 D CB 0.895 41.734 40.800 0.065 0.000 1.058 97 D HN 0.482 nan 8.370 nan 0.000 0.500 98 I N -0.438 120.148 120.570 0.026 0.000 2.913 98 I HA 0.481 4.653 4.170 0.002 0.000 0.302 98 I C -2.245 173.899 176.117 0.046 0.000 1.246 98 I CA -1.017 60.303 61.300 0.033 0.000 1.010 98 I CB 2.695 40.723 38.000 0.047 0.000 1.259 98 I HN -0.228 nan 8.210 nan 0.000 0.434 99 L N 6.123 127.378 121.223 0.054 0.000 2.710 99 L HA 0.533 4.874 4.340 0.002 0.000 0.262 99 L C -2.190 174.745 176.870 0.109 0.000 0.940 99 L CA -0.077 54.831 54.840 0.114 0.000 0.944 99 L CB 1.546 43.655 42.059 0.083 0.000 1.348 99 L HN 0.623 nan 8.230 nan 0.000 0.425 100 D N 3.381 123.853 120.400 0.120 0.000 2.473 100 D HA 0.266 4.907 4.640 0.002 0.000 0.253 100 D C -0.150 176.146 176.300 -0.008 0.000 1.233 100 D CA -0.154 53.858 54.000 0.020 0.000 0.908 100 D CB 1.565 42.311 40.800 -0.090 0.000 1.170 100 D HN 0.627 nan 8.370 nan 0.000 0.558 101 D N 2.151 122.628 120.400 0.129 0.000 2.312 101 D HA -0.135 4.506 4.640 0.002 0.000 0.211 101 D C 1.339 177.545 176.300 -0.157 0.000 0.964 101 D CA 0.709 54.810 54.000 0.169 0.000 0.877 101 D CB 0.842 41.824 40.800 0.304 0.000 0.924 101 D HN 0.532 nan 8.370 nan 0.000 0.515 102 E N 1.288 121.400 120.200 -0.146 0.000 2.021 102 E HA -0.132 4.219 4.350 0.002 0.000 0.189 102 E C 2.044 178.485 176.600 -0.264 0.000 0.980 102 E CA 0.759 57.061 56.400 -0.164 0.000 0.803 102 E CB 0.050 29.698 29.700 -0.088 0.000 0.766 102 E HN -0.127 nan 8.360 nan 0.000 0.449 103 R N 0.707 121.047 120.500 -0.267 0.000 2.235 103 R HA 0.149 4.490 4.340 0.002 0.000 0.213 103 R C -0.075 175.871 176.300 -0.589 0.000 1.059 103 R CA 0.728 56.640 56.100 -0.313 0.000 0.997 103 R CB -0.123 30.062 30.300 -0.193 0.000 0.884 103 R HN 0.161 nan 8.270 nan 0.000 0.462 104 R N -0.775 119.177 120.500 -0.914 0.000 3.184 104 R HA -0.099 4.243 4.340 0.002 0.000 0.257 104 R C -1.528 174.096 176.300 -1.127 0.000 0.999 104 R CA 0.683 55.792 56.100 -1.651 0.000 0.670 104 R CB -2.021 27.512 30.300 -1.277 0.000 1.197 104 R HN 0.056 nan 8.270 nan 0.000 0.419 105 V N -0.238 119.248 119.914 -0.713 0.000 2.686 105 V HA 0.605 4.727 4.120 0.002 0.000 0.306 105 V C 0.166 176.311 176.094 0.084 0.000 1.065 105 V CA -0.577 61.510 62.300 -0.355 0.000 0.894 105 V CB 2.233 33.631 31.823 -0.709 0.000 1.004 105 V HN 0.313 nan 8.190 nan 0.000 0.424 106 T N 2.330 116.990 114.554 0.176 0.000 2.903 106 T HA 0.883 5.234 4.350 0.002 0.000 0.299 106 T C -0.398 174.425 174.700 0.205 0.000 1.093 106 T CA 0.151 62.387 62.100 0.227 0.000 1.002 106 T CB 1.908 70.948 68.868 0.287 0.000 1.127 106 T HN 1.313 nan 8.240 nan 0.000 0.488 107 G N 2.250 111.182 108.800 0.221 0.000 2.703 107 G HA2 0.687 4.649 3.960 0.002 0.000 0.294 107 G HA3 0.687 4.649 3.960 0.002 0.000 0.294 107 G C -1.693 173.389 174.900 0.304 0.000 1.451 107 G CA -0.722 44.514 45.100 0.227 0.000 0.869 107 G HN 0.884 nan 8.290 nan 0.000 0.516 108 F N -0.691 119.380 119.950 0.201 0.000 2.662 108 F HA 0.895 5.424 4.527 0.002 0.000 0.312 108 F C -0.543 175.376 175.800 0.199 0.000 1.113 108 F CA -1.339 56.788 58.000 0.213 0.000 0.951 108 F CB 1.679 40.907 39.000 0.379 0.000 1.344 108 F HN 0.471 nan 8.300 nan 0.000 0.462 109 S N 1.394 117.274 115.700 0.299 0.000 2.542 109 S HA 0.613 5.085 4.470 0.002 0.000 0.293 109 S C -0.712 174.102 174.600 0.356 0.000 1.089 109 S CA -0.735 57.579 58.200 0.189 0.000 0.961 109 S CB 1.656 64.927 63.200 0.117 0.000 1.062 109 S HN 0.598 nan 8.310 nan 0.000 0.483 110 I N 3.678 124.417 120.570 0.281 0.000 2.278 110 I HA 0.130 4.302 4.170 0.002 0.000 0.296 110 I C 0.636 176.820 176.117 0.111 0.000 1.121 110 I CA -0.151 61.262 61.300 0.188 0.000 1.267 110 I CB 0.181 38.196 38.000 0.025 0.000 1.447 110 I HN 0.651 nan 8.210 nan 0.000 0.509 111 I N 2.175 122.841 120.570 0.160 0.000 3.793 111 I HA 0.457 4.629 4.170 0.002 0.000 0.315 111 I C 0.848 177.080 176.117 0.192 0.000 1.275 111 I CA 0.027 61.423 61.300 0.160 0.000 1.214 111 I CB -0.038 38.048 38.000 0.144 0.000 1.018 111 I HN 0.387 nan 8.210 nan 0.000 0.439 112 G N -0.742 108.192 108.800 0.224 0.000 2.677 112 G HA2 0.694 4.655 3.960 0.002 0.000 0.291 112 G HA3 0.694 4.655 3.960 0.002 0.000 0.291 112 G C -0.732 174.388 174.900 0.366 0.000 1.435 112 G CA -0.411 44.837 45.100 0.246 0.000 0.826 112 G HN 0.657 nan 8.290 nan 0.000 0.491 113 G N -0.963 107.970 108.800 0.222 0.000 2.340 113 G HA2 0.186 4.147 3.960 0.002 0.000 0.527 113 G HA3 0.186 4.147 3.960 0.002 0.000 0.527 113 G C -0.226 174.613 174.900 -0.102 0.000 1.381 113 G CA -0.308 44.889 45.100 0.163 0.000 1.001 113 G HN 0.655 nan 8.290 nan 0.000 0.626 114 E N 0.071 120.225 120.200 -0.077 0.000 2.359 114 E HA 0.121 4.472 4.350 0.002 0.000 0.187 114 E C 0.728 177.245 176.600 -0.138 0.000 1.081 114 E CA 0.025 56.346 56.400 -0.131 0.000 0.929 114 E CB -0.274 29.386 29.700 -0.067 0.000 1.086 114 E HN 0.673 nan 8.360 nan 0.000 0.462 115 H N -1.381 117.678 119.070 -0.017 0.000 2.679 115 H HA 0.215 4.772 4.556 0.002 0.000 0.369 115 H C 0.544 175.858 175.328 -0.024 0.000 1.178 115 H CA -0.381 55.650 56.048 -0.028 0.000 1.419 115 H CB 0.647 30.404 29.762 -0.009 0.000 1.458 115 H HN -0.144 nan 8.280 nan 0.000 0.605 116 R N 1.379 121.937 120.500 0.097 0.000 2.507 116 R HA 0.159 4.500 4.340 0.002 0.000 0.298 116 R C -0.417 175.992 176.300 0.182 0.000 0.999 116 R CA -0.319 55.812 56.100 0.052 0.000 1.082 116 R CB 0.287 30.576 30.300 -0.018 0.000 1.246 116 R HN 0.427 nan 8.270 nan 0.000 0.553 117 L N 2.059 123.543 121.223 0.434 0.000 2.494 117 L HA 0.188 4.530 4.340 0.002 0.000 0.251 117 L C 0.014 177.036 176.870 0.253 0.000 1.119 117 L CA -0.194 54.794 54.840 0.247 0.000 1.026 117 L CB 0.584 42.671 42.059 0.047 0.000 1.370 117 L HN 0.026 nan 8.230 nan 0.000 0.426 118 T N -0.588 114.127 114.554 0.267 0.000 2.897 118 T HA 0.289 4.641 4.350 0.002 0.000 0.294 118 T C 0.660 175.456 174.700 0.161 0.000 1.004 118 T CA -0.475 61.788 62.100 0.272 0.000 1.106 118 T CB 0.644 69.636 68.868 0.207 0.000 0.949 118 T HN 0.542 nan 8.240 nan 0.000 0.520 119 N N 0.166 118.948 118.700 0.136 0.000 2.754 119 N HA -0.195 4.547 4.740 0.002 0.000 0.248 119 N C -0.803 174.748 175.510 0.068 0.000 1.093 119 N CA 0.500 53.603 53.050 0.089 0.000 0.699 119 N CB -1.859 36.669 38.487 0.069 0.000 1.016 119 N HN 0.887 nan 8.380 nan 0.000 0.552 120 Y N 1.191 121.463 120.300 -0.047 0.000 2.359 120 Y HA 0.349 4.900 4.550 0.002 0.000 0.330 120 Y C 0.548 176.388 175.900 -0.100 0.000 1.143 120 Y CA 0.241 58.302 58.100 -0.065 0.000 1.318 120 Y CB 0.686 39.098 38.460 -0.080 0.000 1.234 120 Y HN 0.061 nan 8.280 nan 0.000 0.522 121 K N 3.920 123.931 120.400 -0.648 0.000 2.498 121 K HA 0.583 4.905 4.320 0.002 0.000 0.254 121 K C -1.702 174.502 176.600 -0.660 0.000 0.933 121 K CA -0.717 55.280 56.287 -0.484 0.000 0.806 121 K CB 1.872 34.220 32.500 -0.253 0.000 1.301 121 K HN 0.645 nan 8.250 nan 0.000 0.432 122 S N 2.001 117.398 115.700 -0.505 0.000 2.564 122 S HA 0.737 5.209 4.470 0.002 0.000 0.274 122 S C -1.816 172.777 174.600 -0.011 0.000 1.124 122 S CA -0.557 57.481 58.200 -0.270 0.000 0.869 122 S CB 1.760 64.758 63.200 -0.337 0.000 1.105 122 S HN 0.297 nan 8.310 nan 0.000 0.472 123 V N 2.489 122.524 119.914 0.201 0.000 2.808 123 V HA 0.657 4.779 4.120 0.002 0.000 0.308 123 V C -0.754 175.513 176.094 0.288 0.000 1.099 123 V CA -0.566 61.849 62.300 0.192 0.000 0.920 123 V CB 2.282 34.151 31.823 0.077 0.000 1.014 123 V HN 0.971 nan 8.190 nan 0.000 0.425 124 T N 2.515 117.211 114.554 0.236 0.000 2.886 124 T HA 0.765 5.116 4.350 0.002 0.000 0.292 124 T C -0.434 174.361 174.700 0.158 0.000 1.012 124 T CA -0.614 61.655 62.100 0.282 0.000 0.982 124 T CB 1.886 70.918 68.868 0.274 0.000 1.018 124 T HN 0.950 nan 8.240 nan 0.000 0.451 125 T N -0.698 113.969 114.554 0.188 0.000 2.912 125 T HA 0.751 5.102 4.350 0.002 0.000 0.299 125 T C -0.814 173.792 174.700 -0.156 0.000 1.052 125 T CA -0.725 61.335 62.100 -0.067 0.000 0.996 125 T CB 1.252 70.115 68.868 -0.008 0.000 1.070 125 T HN 0.343 nan 8.240 nan 0.000 0.465 126 V N 3.462 123.118 119.914 -0.429 0.000 2.581 126 V HA 0.590 4.712 4.120 0.002 0.000 0.303 126 V C -0.497 175.214 176.094 -0.638 0.000 1.041 126 V CA -0.742 61.370 62.300 -0.312 0.000 0.907 126 V CB 1.475 33.249 31.823 -0.082 0.000 0.994 126 V HN 0.963 nan 8.190 nan 0.000 0.442 127 H N 3.214 122.302 119.070 0.031 0.000 2.851 127 H HA 0.495 5.053 4.556 0.002 0.000 0.372 127 H C -0.712 174.592 175.328 -0.039 0.000 1.158 127 H CA -0.778 55.259 56.048 -0.018 0.000 1.159 127 H CB 2.594 32.409 29.762 0.087 0.000 1.757 127 H HN 0.535 nan 8.280 nan 0.000 0.546 128 R N 2.126 122.542 120.500 -0.140 0.000 2.474 128 R HA 0.417 4.758 4.340 0.002 0.000 0.295 128 R C -1.520 174.425 176.300 -0.592 0.000 0.980 128 R CA -0.472 55.487 56.100 -0.236 0.000 0.934 128 R CB 0.669 30.838 30.300 -0.218 0.000 1.101 128 R HN 0.377 nan 8.270 nan 0.000 0.469 129 F N 2.940 122.566 119.950 -0.539 0.000 2.579 129 F HA 0.228 4.756 4.527 0.002 0.000 0.325 129 F C -0.500 174.656 175.800 -1.073 0.000 1.162 129 F CA -0.602 56.855 58.000 -0.904 0.000 0.946 129 F CB 1.963 40.119 39.000 -1.406 0.000 1.211 129 F HN 0.516 nan 8.300 nan 0.000 0.447 130 E N 3.497 123.398 120.200 -0.499 0.000 2.222 130 E HA 0.790 5.141 4.350 0.002 0.000 0.267 130 E C -1.630 174.914 176.600 -0.093 0.000 0.884 130 E CA -1.071 55.148 56.400 -0.302 0.000 0.764 130 E CB 2.899 32.511 29.700 -0.148 0.000 1.169 130 E HN 0.532 nan 8.360 nan 0.000 0.413 131 K N 2.156 122.606 120.400 0.083 0.000 2.555 131 K HA 0.289 4.611 4.320 0.002 0.000 0.279 131 K C -0.673 176.033 176.600 0.177 0.000 0.986 131 K CA -0.848 55.538 56.287 0.165 0.000 0.880 131 K CB 2.243 34.913 32.500 0.283 0.000 1.474 131 K HN 0.787 nan 8.250 nan 0.000 0.433 132 E N -0.045 120.231 120.200 0.126 0.000 3.228 132 E HA -0.273 4.079 4.350 0.002 0.000 0.299 132 E C -0.339 176.310 176.600 0.083 0.000 1.446 132 E CA 1.309 57.770 56.400 0.102 0.000 1.835 132 E CB -0.680 29.095 29.700 0.125 0.000 1.933 132 E HN 0.670 nan 8.360 nan 0.000 0.511 133 N N 0.916 119.665 118.700 0.082 0.000 2.275 133 N HA 0.160 4.901 4.740 0.002 0.000 0.236 133 N C -0.621 174.942 175.510 0.088 0.000 1.154 133 N CA 0.083 53.172 53.050 0.066 0.000 0.866 133 N CB 0.474 38.991 38.487 0.050 0.000 1.093 133 N HN 0.178 nan 8.380 nan 0.000 0.515 134 R N 1.269 121.852 120.500 0.140 0.000 2.393 134 R HA 0.430 4.772 4.340 0.002 0.000 0.310 134 R C -0.912 175.531 176.300 0.238 0.000 0.968 134 R CA -0.423 55.801 56.100 0.206 0.000 0.867 134 R CB 0.805 31.261 30.300 0.261 0.000 1.124 134 R HN -0.104 nan 8.270 nan 0.000 0.450 135 I N 4.981 125.680 120.570 0.215 0.000 2.404 135 I HA 0.440 4.611 4.170 0.002 0.000 0.293 135 I C -0.530 175.780 176.117 0.322 0.000 0.992 135 I CA -0.743 60.638 61.300 0.136 0.000 1.149 135 I CB 0.914 38.947 38.000 0.055 0.000 1.315 135 I HN 0.774 nan 8.210 nan 0.000 0.446 136 W N 4.538 125.929 121.300 0.152 0.000 3.040 136 W HA 0.784 5.445 4.660 0.002 0.000 0.344 136 W C -1.474 175.140 176.519 0.158 0.000 1.201 136 W CA -0.799 56.627 57.345 0.134 0.000 1.119 136 W CB 0.795 30.322 29.460 0.112 0.000 1.478 136 W HN 0.316 nan 8.180 nan 0.000 0.586 137 T N 1.430 116.211 114.554 0.378 0.000 2.893 137 T HA 0.637 4.988 4.350 0.002 0.000 0.291 137 T C -1.398 173.495 174.700 0.321 0.000 1.028 137 T CA -0.622 61.645 62.100 0.279 0.000 0.995 137 T CB 1.863 70.837 68.868 0.177 0.000 1.051 137 T HN 0.418 nan 8.240 nan 0.000 0.470 138 V N 2.599 122.726 119.914 0.355 0.000 2.531 138 V HA 0.506 4.627 4.120 0.002 0.000 0.301 138 V C -0.527 175.765 176.094 0.329 0.000 1.034 138 V CA -0.730 61.740 62.300 0.283 0.000 0.865 138 V CB 1.978 33.946 31.823 0.241 0.000 0.995 138 V HN 0.731 nan 8.190 nan 0.000 0.424 139 V N 6.314 126.365 119.914 0.228 0.000 2.435 139 V HA 0.522 4.643 4.120 0.002 0.000 0.290 139 V C -0.209 176.014 176.094 0.215 0.000 1.030 139 V CA -0.535 61.902 62.300 0.229 0.000 0.881 139 V CB 1.688 33.601 31.823 0.150 0.000 0.983 139 V HN 0.612 nan 8.190 nan 0.000 0.445 140 L N 4.248 125.623 121.223 0.254 0.000 2.322 140 L HA 0.668 5.010 4.340 0.002 0.000 0.281 140 L C -0.206 176.779 176.870 0.191 0.000 1.014 140 L CA -0.306 54.602 54.840 0.114 0.000 0.815 140 L CB 1.900 43.901 42.059 -0.097 0.000 1.247 140 L HN 0.710 nan 8.230 nan 0.000 0.421 141 E N 2.297 122.605 120.200 0.179 0.000 2.246 141 E HA 0.480 4.831 4.350 0.002 0.000 0.266 141 E C -1.156 175.645 176.600 0.336 0.000 0.880 141 E CA -0.441 56.151 56.400 0.319 0.000 0.762 141 E CB 1.822 31.715 29.700 0.321 0.000 1.180 141 E HN 0.636 nan 8.360 nan 0.000 0.416 142 S N 2.937 118.908 115.700 0.453 0.000 2.689 142 S HA 0.809 5.280 4.470 0.002 0.000 0.306 142 S C -0.933 173.890 174.600 0.371 0.000 1.104 142 S CA -0.619 57.828 58.200 0.412 0.000 0.973 142 S CB 1.171 64.766 63.200 0.657 0.000 1.121 142 S HN 0.609 nan 8.310 nan 0.000 0.523 143 Y N -2.474 117.852 120.300 0.045 0.000 2.662 143 Y HA 0.771 5.322 4.550 0.002 0.000 0.334 143 Y C -1.750 173.765 175.900 -0.642 0.000 1.185 143 Y CA -1.347 56.523 58.100 -0.384 0.000 1.074 143 Y CB 0.664 38.923 38.460 -0.335 0.000 1.330 143 Y HN 0.793 nan 8.280 nan 0.000 0.458 144 V N 2.974 122.485 119.914 -0.672 0.000 2.876 144 V HA 0.940 5.062 4.120 0.002 0.000 0.312 144 V C -1.765 174.190 176.094 -0.231 0.000 1.085 144 V CA -0.475 61.526 62.300 -0.499 0.000 0.945 144 V CB 1.754 33.164 31.823 -0.689 0.000 1.017 144 V HN 1.267 nan 8.190 nan 0.000 0.428 145 V N 4.489 124.386 119.914 -0.029 0.000 3.077 145 V HA 0.571 4.692 4.120 0.002 0.000 0.299 145 V C -1.294 174.847 176.094 0.079 0.000 1.276 145 V CA -0.603 61.747 62.300 0.082 0.000 0.993 145 V CB 2.529 34.509 31.823 0.261 0.000 1.076 145 V HN 1.038 nan 8.190 nan 0.000 0.434 146 D N 4.569 125.020 120.400 0.084 0.000 2.358 146 D HA 0.467 5.108 4.640 0.002 0.000 0.244 146 D C 0.097 176.447 176.300 0.084 0.000 1.163 146 D CA -0.184 53.859 54.000 0.072 0.000 0.945 146 D CB 0.688 41.530 40.800 0.069 0.000 1.152 146 D HN 0.395 nan 8.370 nan 0.000 0.451 156 T N 0.636 115.255 114.554 0.110 0.000 3.042 156 T HA 0.044 4.395 4.350 0.002 0.000 0.245 156 T C 1.964 176.778 174.700 0.190 0.000 1.029 156 T CA 0.985 63.170 62.100 0.142 0.000 1.120 156 T CB -0.037 68.891 68.868 0.100 0.000 0.917 156 T HN 0.158 nan 8.240 nan 0.000 0.467 157 R N 1.110 121.718 120.500 0.181 0.000 2.293 157 R HA 0.255 4.596 4.340 0.002 0.000 0.219 157 R C 2.088 178.514 176.300 0.210 0.000 1.091 157 R CA 0.964 57.205 56.100 0.234 0.000 1.004 157 R CB -0.818 29.616 30.300 0.224 0.000 0.865 157 R HN 0.362 nan 8.270 nan 0.000 0.469 158 M N -0.529 119.175 119.600 0.173 0.000 2.248 158 M HA 0.124 4.605 4.480 0.002 0.000 0.265 158 M C 1.501 177.892 176.300 0.153 0.000 1.079 158 M CA 1.276 56.666 55.300 0.150 0.000 1.150 158 M CB -0.018 32.656 32.600 0.125 0.000 1.366 158 M HN 0.261 nan 8.290 nan 0.000 0.433 159 F N 0.550 120.507 119.950 0.012 0.000 2.163 159 F HA 0.042 4.570 4.527 0.002 0.000 0.297 159 F C 2.131 177.905 175.800 -0.043 0.000 1.094 159 F CA 1.399 59.384 58.000 -0.027 0.000 1.290 159 F CB -0.609 38.360 39.000 -0.052 0.000 1.017 159 F HN 0.111 nan 8.300 nan 0.000 0.483 160 A N 0.019 122.798 122.820 -0.068 0.000 1.908 160 A HA -0.210 4.111 4.320 0.002 0.000 0.218 160 A C 1.983 179.446 177.584 -0.203 0.000 1.181 160 A CA 2.097 53.983 52.037 -0.251 0.000 0.627 160 A CB -1.083 17.766 19.000 -0.251 0.000 0.818 160 A HN 0.429 nan 8.150 nan 0.000 0.445 161 D N -0.873 119.532 120.400 0.007 0.000 2.144 161 D HA -0.073 4.568 4.640 0.002 0.000 0.199 161 D C 2.053 178.300 176.300 -0.089 0.000 0.984 161 D CA 1.736 55.784 54.000 0.080 0.000 0.834 161 D CB -0.410 40.524 40.800 0.225 0.000 0.955 161 D HN 0.400 nan 8.370 nan 0.000 0.465 162 T N 0.003 114.498 114.554 -0.098 0.000 2.737 162 T HA -0.079 4.272 4.350 0.002 0.000 0.265 162 T C 2.208 176.820 174.700 -0.146 0.000 1.038 162 T CA 0.729 62.766 62.100 -0.106 0.000 1.144 162 T CB -0.286 68.534 68.868 -0.080 0.000 0.866 162 T HN -0.049 nan 8.240 nan 0.000 0.434 163 V N 2.333 122.083 119.914 -0.273 0.000 2.295 163 V HA -0.182 3.939 4.120 0.002 0.000 0.246 163 V C 2.862 178.896 176.094 -0.100 0.000 1.049 163 V CA 1.972 64.141 62.300 -0.219 0.000 1.024 163 V CB -0.985 30.574 31.823 -0.440 0.000 0.648 163 V HN 0.532 nan 8.190 nan 0.000 0.447 164 V N -1.559 118.280 119.914 -0.126 0.000 2.392 164 V HA -0.273 3.849 4.120 0.002 0.000 0.249 164 V C 2.258 178.298 176.094 -0.090 0.000 1.059 164 V CA 2.136 64.400 62.300 -0.059 0.000 1.051 164 V CB -0.923 30.883 31.823 -0.029 0.000 0.658 164 V HN 0.478 nan 8.190 nan 0.000 0.455 165 K N 0.156 120.447 120.400 -0.181 0.000 2.057 165 K HA 0.083 4.405 4.320 0.002 0.000 0.206 165 K C 2.216 178.813 176.600 -0.005 0.000 1.050 165 K CA 1.719 57.935 56.287 -0.117 0.000 0.935 165 K CB -0.333 32.094 32.500 -0.121 0.000 0.715 165 K HN 0.488 nan 8.250 nan 0.000 0.439 166 L N 1.126 122.365 121.223 0.027 0.000 2.017 166 L HA -0.206 4.135 4.340 0.002 0.000 0.208 166 L C 1.918 178.869 176.870 0.135 0.000 1.073 166 L CA 1.000 55.911 54.840 0.118 0.000 0.745 166 L CB -0.620 41.546 42.059 0.179 0.000 0.894 166 L HN 0.172 nan 8.230 nan 0.000 0.432 167 N N 0.309 119.060 118.700 0.084 0.000 2.166 167 N HA -0.140 4.602 4.740 0.002 0.000 0.186 167 N C 1.935 177.487 175.510 0.069 0.000 1.019 167 N CA 1.194 54.263 53.050 0.031 0.000 0.856 167 N CB -0.316 38.210 38.487 0.065 0.000 0.993 167 N HN 0.296 nan 8.380 nan 0.000 0.426 168 L N 0.892 122.162 121.223 0.078 0.000 2.109 168 L HA -0.123 4.218 4.340 0.002 0.000 0.207 168 L C 2.283 179.190 176.870 0.061 0.000 1.086 168 L CA 0.915 55.803 54.840 0.080 0.000 0.760 168 L CB -0.320 41.787 42.059 0.081 0.000 0.910 168 L HN 0.211 nan 8.230 nan 0.000 0.437 169 Q N 0.043 119.878 119.800 0.058 0.000 2.050 169 Q HA -0.265 4.076 4.340 0.002 0.000 0.202 169 Q C 2.205 178.235 176.000 0.049 0.000 0.980 169 Q CA 1.547 57.385 55.803 0.058 0.000 0.840 169 Q CB -0.157 28.623 28.738 0.071 0.000 0.898 169 Q HN 0.362 nan 8.270 nan 0.000 0.424 170 K N 0.714 121.132 120.400 0.030 0.000 2.057 170 K HA -0.194 4.128 4.320 0.002 0.000 0.207 170 K C 2.106 178.705 176.600 -0.002 0.000 1.049 170 K CA 0.842 57.108 56.287 -0.034 0.000 0.931 170 K CB -0.105 32.227 32.500 -0.280 0.000 0.714 170 K HN 0.076 nan 8.250 nan 0.000 0.440 171 L N 1.178 122.422 121.223 0.035 0.000 2.012 171 L HA -0.156 4.185 4.340 0.002 0.000 0.210 171 L C 2.244 179.135 176.870 0.035 0.000 1.073 171 L CA 2.226 57.098 54.840 0.053 0.000 0.748 171 L CB -0.892 41.197 42.059 0.050 0.000 0.891 171 L HN 0.237 nan 8.230 nan 0.000 0.431 172 A N -1.694 121.150 122.820 0.039 0.000 1.883 172 A HA -0.243 4.079 4.320 0.002 0.000 0.217 172 A C 2.288 179.899 177.584 0.045 0.000 1.186 172 A CA 2.520 54.583 52.037 0.042 0.000 0.624 172 A CB -1.313 17.712 19.000 0.041 0.000 0.822 172 A HN 0.531 nan 8.150 nan 0.000 0.444 173 T N -0.493 114.084 114.554 0.040 0.000 2.746 173 T HA -0.100 4.252 4.350 0.002 0.000 0.267 173 T C 1.872 176.590 174.700 0.030 0.000 1.039 173 T CA 1.560 63.682 62.100 0.036 0.000 1.142 173 T CB -0.364 68.523 68.868 0.032 0.000 0.866 173 T HN 0.162 nan 8.240 nan 0.000 0.444 174 V N 1.495 121.424 119.914 0.024 0.000 2.358 174 V HA -0.063 4.059 4.120 0.002 0.000 0.246 174 V C 2.722 178.831 176.094 0.025 0.000 1.047 174 V CA 1.607 63.919 62.300 0.020 0.000 1.035 174 V CB -0.932 30.903 31.823 0.019 0.000 0.658 174 V HN 0.509 nan 8.190 nan 0.000 0.452 175 A N -1.072 121.766 122.820 0.030 0.000 2.206 175 A HA -0.046 4.275 4.320 0.002 0.000 0.211 175 A C 1.999 179.613 177.584 0.051 0.000 1.158 175 A CA 0.926 52.984 52.037 0.035 0.000 0.761 175 A CB -0.279 18.742 19.000 0.034 0.000 0.801 175 A HN 0.606 nan 8.150 nan 0.000 0.473 176 E N -1.148 119.084 120.200 0.053 0.000 2.460 176 E HA 0.244 4.596 4.350 0.002 0.000 0.200 176 E C 1.837 178.466 176.600 0.048 0.000 1.011 176 E CA 0.471 56.910 56.400 0.064 0.000 0.912 176 E CB 0.236 29.982 29.700 0.078 0.000 0.953 176 E HN 0.570 nan 8.360 nan 0.000 0.494 177 A N 0.415 123.256 122.820 0.036 0.000 1.984 177 A HA 0.030 4.352 4.320 0.002 0.000 0.214 177 A C 1.910 179.509 177.584 0.025 0.000 1.173 177 A CA 0.455 52.508 52.037 0.027 0.000 0.673 177 A CB -0.098 18.914 19.000 0.020 0.000 0.830 177 A HN 0.113 nan 8.150 nan 0.000 0.453 178 M N -0.148 119.468 119.600 0.026 0.000 2.619 178 M HA 0.093 4.574 4.480 0.002 0.000 0.251 178 M C 1.328 177.647 176.300 0.031 0.000 1.106 178 M CA 0.561 55.876 55.300 0.024 0.000 1.086 178 M CB 0.012 32.625 32.600 0.021 0.000 1.465 178 M HN 0.371 nan 8.290 nan 0.000 0.506 179 A N 1.494 124.338 122.820 0.040 0.000 3.019 179 A HA 0.338 4.659 4.320 0.002 0.000 0.262 179 A C 0.280 177.888 177.584 0.040 0.000 1.509 179 A CA -0.143 51.922 52.037 0.047 0.000 1.159 179 A CB -0.394 18.645 19.000 0.065 0.000 1.042 179 A HN 0.406 nan 8.150 nan 0.000 0.641 180 R N 0.000 120.519 120.500 0.031 0.000 2.786 180 R HA 0.000 4.341 4.340 0.002 0.000 0.208 180 R CA 0.000 56.115 56.100 0.025 0.000 0.921 180 R CB 0.000 30.313 30.300 0.021 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535