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 1y6l_1_A DATA FIRST_RESID 0 DATA SEQUENCE STSAKRIQKE LAEITLDPPP NCSAGPKGDN IYEWRSTILG PPGSVYEGGV DATA SEQUENCE FFLDITFSPD YPFKPPKVTF RTRIYHCNIN SQGVICLDIL KDNWSPALTI DATA SEQUENCE SKVLLSICSL LTDCNPADPL VGSIATQYMT NRAEHDRMAR QWTKRYAT 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.654 174.600 0.090 0.000 1.055 0 S CA 0.000 58.257 58.200 0.094 0.000 1.107 0 S CB 0.000 63.278 63.200 0.129 0.000 0.593 1 T N 2.179 116.795 114.554 0.103 0.000 2.737 1 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 1 T C 2.147 176.888 174.700 0.069 0.000 1.040 1 T CA 2.509 64.665 62.100 0.092 0.000 1.142 1 T CB -0.809 68.150 68.868 0.151 0.000 0.861 1 T HN 0.946 nan 8.240 nan 0.000 0.456 2 S N 1.829 117.605 115.700 0.126 0.000 2.348 2 S HA 0.130 4.600 4.470 -0.000 0.000 0.219 2 S C 2.488 177.084 174.600 -0.007 0.000 1.033 2 S CA 0.757 59.044 58.200 0.144 0.000 0.974 2 S CB -0.733 62.663 63.200 0.326 0.000 0.868 2 S HN 0.497 nan 8.310 nan 0.000 0.459 3 A N 3.356 126.186 122.820 0.015 0.000 1.902 3 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 3 A C 2.238 179.760 177.584 -0.103 0.000 1.181 3 A CA 1.800 53.757 52.037 -0.133 0.000 0.623 3 A CB -0.766 18.256 19.000 0.037 0.000 0.818 3 A HN 0.578 nan 8.150 nan 0.000 0.443 4 K N 0.218 120.602 120.400 -0.028 0.000 2.063 4 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 4 K C 2.102 178.680 176.600 -0.036 0.000 1.048 4 K CA 2.050 58.324 56.287 -0.021 0.000 0.928 4 K CB -0.352 32.151 32.500 0.005 0.000 0.713 4 K HN 0.295 nan 8.250 nan 0.000 0.442 5 R N 1.263 121.742 120.500 -0.035 0.000 2.073 5 R HA -0.003 4.337 4.340 -0.000 0.000 0.234 5 R C 2.423 178.695 176.300 -0.047 0.000 1.134 5 R CA 1.692 57.779 56.100 -0.021 0.000 0.952 5 R CB -0.685 29.604 30.300 -0.017 0.000 0.850 5 R HN 0.372 nan 8.270 nan 0.000 0.433 6 I N 0.457 120.911 120.570 -0.193 0.000 2.163 6 I HA -0.289 3.881 4.170 -0.000 0.000 0.243 6 I C 2.447 178.484 176.117 -0.133 0.000 1.085 6 I CA 1.643 62.681 61.300 -0.437 0.000 1.347 6 I CB -0.437 37.046 38.000 -0.861 0.000 1.044 6 I HN 0.297 nan 8.210 nan 0.000 0.408 7 Q N 1.652 121.396 119.800 -0.094 0.000 2.084 7 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 7 Q C 2.117 178.123 176.000 0.010 0.000 0.978 7 Q CA 1.881 57.670 55.803 -0.023 0.000 0.844 7 Q CB -0.275 28.444 28.738 -0.033 0.000 0.898 7 Q HN 0.355 nan 8.270 nan 0.000 0.426 8 K N -0.007 120.395 120.400 0.003 0.000 2.032 8 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 8 K C 1.799 178.431 176.600 0.054 0.000 1.048 8 K CA 1.734 58.033 56.287 0.020 0.000 0.927 8 K CB -0.104 32.402 32.500 0.010 0.000 0.712 8 K HN 0.334 nan 8.250 nan 0.000 0.441 9 E N 0.435 120.680 120.200 0.075 0.000 2.204 9 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 9 E C 1.967 178.719 176.600 0.253 0.000 0.989 9 E CA 0.674 57.159 56.400 0.141 0.000 0.824 9 E CB -0.025 29.747 29.700 0.119 0.000 0.756 9 E HN 0.214 nan 8.360 nan 0.000 0.477 10 L N 0.956 122.344 121.223 0.275 0.000 2.056 10 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 10 L C 2.200 179.104 176.870 0.056 0.000 1.078 10 L CA 1.849 56.807 54.840 0.197 0.000 0.749 10 L CB -0.544 41.547 42.059 0.053 0.000 0.901 10 L HN -0.004 nan 8.230 nan 0.000 0.433 11 A N -0.688 122.159 122.820 0.044 0.000 1.902 11 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 11 A C 2.319 179.923 177.584 0.033 0.000 1.181 11 A CA 1.719 53.767 52.037 0.018 0.000 0.623 11 A CB -0.754 18.254 19.000 0.013 0.000 0.818 11 A HN 0.640 nan 8.150 nan 0.000 0.443 12 E N -0.361 119.874 120.200 0.058 0.000 2.051 12 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 12 E C 1.914 178.557 176.600 0.070 0.000 0.991 12 E CA 1.436 57.873 56.400 0.062 0.000 0.799 12 E CB -0.228 29.516 29.700 0.073 0.000 0.748 12 E HN 0.616 nan 8.360 nan 0.000 0.449 13 I N 0.525 121.157 120.570 0.104 0.000 2.439 13 I HA -0.177 3.993 4.170 -0.000 0.000 0.251 13 I C 1.866 178.016 176.117 0.055 0.000 1.139 13 I CA 1.100 62.464 61.300 0.107 0.000 1.438 13 I CB -0.013 38.102 38.000 0.193 0.000 1.085 13 I HN 0.186 nan 8.210 nan 0.000 0.427 14 T N 1.271 115.838 114.554 0.022 0.000 2.777 14 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 14 T C 1.740 176.442 174.700 0.003 0.000 1.040 14 T CA 1.468 63.562 62.100 -0.011 0.000 1.141 14 T CB -0.278 68.566 68.868 -0.040 0.000 0.868 14 T HN 0.247 nan 8.240 nan 0.000 0.444 15 L N 1.130 122.360 121.223 0.012 0.000 2.027 15 L HA 0.049 4.389 4.340 -0.000 0.000 0.206 15 L C -0.052 176.830 176.870 0.020 0.000 1.074 15 L CA 1.770 56.618 54.840 0.013 0.000 0.745 15 L CB -0.025 42.043 42.059 0.015 0.000 0.898 15 L HN 0.067 nan 8.230 nan 0.000 0.433 16 D N 0.746 121.164 120.400 0.030 0.000 2.443 16 D HA 0.300 4.940 4.640 -0.000 0.000 0.281 16 D C -2.450 173.877 176.300 0.045 0.000 1.210 16 D CA -1.219 52.801 54.000 0.034 0.000 0.875 16 D CB 0.698 41.518 40.800 0.033 0.000 1.125 16 D HN 0.199 nan 8.370 nan 0.000 0.503 17 P HA 0.248 nan 4.420 nan 0.000 0.272 17 P C -2.567 174.766 177.300 0.054 0.000 1.230 17 P CA -1.153 61.979 63.100 0.054 0.000 0.788 17 P CB 0.079 31.806 31.700 0.044 0.000 0.949 18 P HA 0.300 nan 4.420 nan 0.000 0.274 18 P C -2.440 174.893 177.300 0.055 0.000 1.231 18 P CA -1.612 61.523 63.100 0.059 0.000 0.790 18 P CB -1.234 30.505 31.700 0.065 0.000 0.951 19 P HA -0.004 nan 4.420 nan 0.000 0.264 19 P C -0.246 177.090 177.300 0.060 0.000 1.183 19 P CA 0.540 63.672 63.100 0.052 0.000 0.763 19 P CB -0.320 31.410 31.700 0.050 0.000 0.807 20 N N -1.392 117.345 118.700 0.062 0.000 2.741 20 N HA -0.193 4.547 4.740 -0.000 0.000 0.251 20 N C -0.473 175.082 175.510 0.075 0.000 1.112 20 N CA 0.397 53.490 53.050 0.072 0.000 0.750 20 N CB -1.622 36.917 38.487 0.086 0.000 1.119 20 N HN 0.466 nan 8.380 nan 0.000 0.561 21 C N 0.729 120.069 119.300 0.067 0.000 2.686 21 C HA 0.765 5.225 4.460 -0.000 0.000 0.318 21 C C -0.560 174.469 174.990 0.065 0.000 1.160 21 C CA 0.206 59.264 59.018 0.068 0.000 1.396 21 C CB 1.425 29.204 27.740 0.065 0.000 1.924 21 C HN 0.398 nan 8.230 nan 0.000 0.471 22 S N 3.622 119.362 115.700 0.068 0.000 2.595 22 S HA 0.980 5.450 4.470 -0.000 0.000 0.281 22 S C -0.825 173.815 174.600 0.066 0.000 1.117 22 S CA -0.080 58.154 58.200 0.056 0.000 0.873 22 S CB 1.889 65.110 63.200 0.034 0.000 1.108 22 S HN 2.250 nan 8.310 nan 0.000 0.477 23 A N 0.081 122.927 122.820 0.043 0.000 2.577 23 A HA 0.965 5.285 4.320 -0.000 0.000 0.297 23 A C -0.162 177.310 177.584 -0.186 0.000 1.060 23 A CA -0.218 51.863 52.037 0.073 0.000 0.697 23 A CB 0.938 20.112 19.000 0.290 0.000 1.281 23 A HN 2.227 nan 8.150 nan 0.000 0.402 24 G N 0.315 108.886 108.800 -0.383 0.000 2.451 24 G HA2 0.654 4.614 3.960 -0.000 0.000 0.292 24 G HA3 0.654 4.614 3.960 -0.000 0.000 0.292 24 G C -3.603 170.731 174.900 -0.944 0.000 1.427 24 G CA -0.807 43.662 45.100 -1.052 0.000 0.792 24 G HN 0.547 nan 8.290 nan 0.000 0.498 25 P HA 0.200 nan 4.420 nan 0.000 0.266 25 P C 0.453 177.641 177.300 -0.186 0.000 1.195 25 P CA 0.041 62.863 63.100 -0.465 0.000 0.768 25 P CB 0.834 32.348 31.700 -0.311 0.000 0.838 26 K N 0.977 121.356 120.400 -0.035 0.000 2.217 26 K HA 0.125 4.445 4.320 -0.000 0.000 0.202 26 K C 1.218 177.797 176.600 -0.035 0.000 1.051 26 K CA 0.929 57.198 56.287 -0.030 0.000 0.952 26 K CB -0.044 32.463 32.500 0.013 0.000 0.736 26 K HN 0.695 nan 8.250 nan 0.000 0.453 27 G N -0.394 108.395 108.800 -0.019 0.000 2.578 27 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.302 27 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.302 27 G C -0.938 173.962 174.900 0.001 0.000 1.243 27 G CA -0.512 44.580 45.100 -0.014 0.000 0.843 27 G HN -0.149 nan 8.290 nan 0.000 0.486 28 D N 0.171 120.578 120.400 0.012 0.000 2.263 28 D HA -0.065 4.575 4.640 -0.000 0.000 0.208 28 D C 0.951 177.288 176.300 0.062 0.000 0.971 28 D CA 0.708 54.722 54.000 0.024 0.000 0.867 28 D CB 0.050 40.863 40.800 0.021 0.000 0.929 28 D HN 0.241 nan 8.370 nan 0.000 0.492 29 N N 1.132 119.884 118.700 0.087 0.000 2.402 29 N HA -0.038 4.702 4.740 -0.000 0.000 0.259 29 N C 0.607 176.247 175.510 0.216 0.000 1.167 29 N CA -0.090 53.055 53.050 0.159 0.000 0.949 29 N CB 0.331 38.903 38.487 0.143 0.000 1.212 29 N HN -0.076 nan 8.380 nan 0.000 0.493 30 I N 3.851 124.552 120.570 0.218 0.000 3.083 30 I HA -0.126 4.044 4.170 -0.000 0.000 0.273 30 I C 0.549 176.766 176.117 0.166 0.000 1.297 30 I CA 0.958 62.350 61.300 0.154 0.000 1.452 30 I CB -0.184 37.811 38.000 -0.008 0.000 1.078 30 I HN 0.591 nan 8.210 nan 0.000 0.484 31 Y N -0.023 120.386 120.300 0.182 0.000 2.546 31 Y HA 0.155 4.705 4.550 0.000 0.000 0.287 31 Y C 0.643 176.716 175.900 0.288 0.000 1.158 31 Y CA -0.054 58.165 58.100 0.198 0.000 1.307 31 Y CB 0.147 38.670 38.460 0.104 0.000 1.036 31 Y HN 0.024 nan 8.280 nan 0.000 0.532 32 E N -0.189 120.275 120.200 0.440 0.000 2.186 32 E HA 0.112 4.462 4.350 -0.000 0.000 0.255 32 E C -1.416 175.462 176.600 0.464 0.000 0.881 32 E CA -0.297 56.296 56.400 0.322 0.000 0.752 32 E CB 0.788 30.601 29.700 0.188 0.000 1.176 32 E HN 0.117 nan 8.360 nan 0.000 0.421 33 W N 1.445 122.780 121.300 0.058 0.000 2.655 33 W HA 0.512 5.172 4.660 -0.000 0.000 0.358 33 W C 0.598 177.103 176.519 -0.023 0.000 1.100 33 W CA -0.853 56.513 57.345 0.036 0.000 1.195 33 W CB 0.999 30.513 29.460 0.090 0.000 1.403 33 W HN 0.252 nan 8.180 nan 0.000 0.589 34 R N 0.916 121.536 120.500 0.199 0.000 2.854 34 R HA 0.687 5.027 4.340 -0.000 0.000 0.271 34 R C -0.889 175.475 176.300 0.105 0.000 0.994 34 R CA -0.504 55.652 56.100 0.093 0.000 0.945 34 R CB 2.175 32.474 30.300 -0.002 0.000 1.194 34 R HN 0.455 nan 8.270 nan 0.000 0.476 35 S N 0.481 116.234 115.700 0.088 0.000 2.549 35 S HA 0.527 4.997 4.470 -0.000 0.000 0.280 35 S C -1.388 173.300 174.600 0.145 0.000 1.109 35 S CA -0.464 57.794 58.200 0.096 0.000 0.905 35 S CB 2.095 65.337 63.200 0.069 0.000 1.081 35 S HN 0.532 nan 8.310 nan 0.000 0.477 36 T N 4.027 118.675 114.554 0.157 0.000 2.792 36 T HA 0.568 4.918 4.350 -0.000 0.000 0.280 36 T C -0.671 174.091 174.700 0.103 0.000 0.990 36 T CA -0.327 61.899 62.100 0.210 0.000 0.960 36 T CB 0.510 69.524 68.868 0.244 0.000 0.939 36 T HN 0.560 nan 8.240 nan 0.000 0.439 37 I N 3.706 124.323 120.570 0.079 0.000 2.465 37 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 37 I C -0.481 175.752 176.117 0.194 0.000 1.014 37 I CA -0.982 60.380 61.300 0.104 0.000 1.093 37 I CB 1.727 39.756 38.000 0.048 0.000 1.267 37 I HN 0.350 nan 8.210 nan 0.000 0.431 38 L N 5.116 126.440 121.223 0.168 0.000 2.312 38 L HA 0.460 4.800 4.340 -0.000 0.000 0.281 38 L C 0.949 177.990 176.870 0.285 0.000 1.070 38 L CA -0.683 54.275 54.840 0.198 0.000 0.805 38 L CB 0.910 43.041 42.059 0.120 0.000 1.174 38 L HN 0.652 nan 8.230 nan 0.000 0.434 39 G N 3.006 112.067 108.800 0.435 0.000 2.225 39 G HA2 0.173 4.133 3.960 -0.000 0.000 0.245 39 G HA3 0.173 4.133 3.960 -0.000 0.000 0.245 39 G C -2.466 172.602 174.900 0.281 0.000 1.249 39 G CA -0.629 44.751 45.100 0.467 0.000 0.919 39 G HN 0.371 nan 8.290 nan 0.000 0.486 40 P HA 0.093 nan 4.420 nan 0.000 0.262 40 P C -2.249 175.141 177.300 0.150 0.000 1.182 40 P CA -0.608 62.593 63.100 0.168 0.000 0.761 40 P CB 0.398 32.193 31.700 0.159 0.000 0.795 41 P HA 0.009 nan 4.420 nan 0.000 0.264 41 P C 1.075 178.422 177.300 0.079 0.000 1.193 41 P CA 1.459 64.612 63.100 0.088 0.000 0.763 41 P CB 0.143 31.885 31.700 0.070 0.000 0.810 42 G N 1.848 110.689 108.800 0.068 0.000 2.217 42 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.246 42 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.246 42 G C 0.432 175.365 174.900 0.055 0.000 0.990 42 G CA 0.308 45.440 45.100 0.054 0.000 0.627 42 G HN 0.795 nan 8.290 nan 0.000 0.522 43 S N -0.332 115.415 115.700 0.077 0.000 2.693 43 S HA 0.602 5.072 4.470 -0.000 0.000 0.276 43 S C 1.864 176.458 174.600 -0.011 0.000 1.192 43 S CA 0.499 58.735 58.200 0.061 0.000 0.994 43 S CB 1.776 65.067 63.200 0.151 0.000 1.012 43 S HN 1.622 nan 8.310 nan 0.000 0.550 44 V N -1.236 118.582 119.914 -0.160 0.000 2.867 44 V HA -0.058 4.062 4.120 -0.000 0.000 0.260 44 V C 1.117 177.025 176.094 -0.309 0.000 1.099 44 V CA 1.122 63.249 62.300 -0.288 0.000 1.122 44 V CB -1.754 29.817 31.823 -0.419 0.000 0.708 44 V HN 0.863 nan 8.190 nan 0.000 0.490 45 Y N 0.840 121.242 120.300 0.169 0.000 2.458 45 Y HA 0.401 4.951 4.550 -0.000 0.000 0.256 45 Y C 1.301 177.364 175.900 0.271 0.000 1.159 45 Y CA -0.995 57.270 58.100 0.276 0.000 1.261 45 Y CB -0.322 38.293 38.460 0.257 0.000 1.119 45 Y HN 0.431 nan 8.280 nan 0.000 0.524 46 E N 0.588 120.938 120.200 0.250 0.000 2.452 46 E HA 0.256 4.606 4.350 -0.000 0.000 0.261 46 E C 1.377 178.066 176.600 0.149 0.000 0.987 46 E CA 1.191 57.702 56.400 0.185 0.000 0.926 46 E CB 0.168 29.935 29.700 0.112 0.000 0.934 46 E HN 0.539 nan 8.360 nan 0.000 0.452 47 G N 2.605 111.476 108.800 0.118 0.000 2.253 47 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.251 47 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.251 47 G C 0.465 175.376 174.900 0.017 0.000 0.998 47 G CA -0.008 45.129 45.100 0.061 0.000 0.621 47 G HN 0.932 nan 8.290 nan 0.000 0.524 48 G N -0.718 108.114 108.800 0.053 0.000 2.444 48 G HA2 0.601 4.561 3.960 -0.000 0.000 0.268 48 G HA3 0.601 4.561 3.960 -0.000 0.000 0.268 48 G C -0.459 174.223 174.900 -0.363 0.000 1.203 48 G CA 0.256 45.220 45.100 -0.226 0.000 0.835 48 G HN 1.010 nan 8.290 nan 0.000 0.543 49 V N 2.007 121.530 119.914 -0.652 0.000 2.407 49 V HA 0.430 4.550 4.120 -0.000 0.000 0.291 49 V C -0.973 174.586 176.094 -0.892 0.000 1.018 49 V CA -0.534 61.449 62.300 -0.529 0.000 0.842 49 V CB 0.796 32.384 31.823 -0.392 0.000 0.996 49 V HN 0.560 nan 8.190 nan 0.000 0.426 50 F N 4.501 124.240 119.950 -0.351 0.000 2.469 50 F HA 0.715 5.242 4.527 0.000 0.000 0.332 50 F C -0.287 175.248 175.800 -0.441 0.000 1.103 50 F CA -0.693 57.114 58.000 -0.322 0.000 0.979 50 F CB 1.588 40.591 39.000 0.006 0.000 1.137 50 F HN 0.273 nan 8.300 nan 0.000 0.463 51 F N 3.228 123.230 119.950 0.086 0.000 2.443 51 F HA 0.669 5.196 4.527 -0.000 0.000 0.335 51 F C -0.593 175.124 175.800 -0.138 0.000 1.104 51 F CA -1.164 56.821 58.000 -0.025 0.000 1.013 51 F CB 1.278 40.275 39.000 -0.004 0.000 1.136 51 F HN 0.088 nan 8.300 nan 0.000 0.470 52 L N 2.855 124.084 121.223 0.011 0.000 2.370 52 L HA 0.478 4.818 4.340 -0.000 0.000 0.266 52 L C -0.604 176.238 176.870 -0.046 0.000 1.002 52 L CA -0.638 54.105 54.840 -0.161 0.000 0.818 52 L CB 1.769 43.611 42.059 -0.362 0.000 1.325 52 L HN 0.430 nan 8.230 nan 0.000 0.418 53 D N 2.627 122.997 120.400 -0.050 0.000 2.168 53 D HA 0.596 5.236 4.640 -0.000 0.000 0.246 53 D C -0.640 175.609 176.300 -0.086 0.000 1.050 53 D CA 0.015 53.995 54.000 -0.033 0.000 0.857 53 D CB 2.336 43.123 40.800 -0.022 0.000 1.169 53 D HN 0.251 nan 8.370 nan 0.000 0.453 54 I N 1.066 121.582 120.570 -0.090 0.000 2.466 54 I HA 0.191 4.361 4.170 -0.000 0.000 0.289 54 I C -0.359 175.580 176.117 -0.296 0.000 1.026 54 I CA -0.362 60.776 61.300 -0.271 0.000 1.078 54 I CB 2.226 40.035 38.000 -0.319 0.000 1.249 54 I HN 0.033 nan 8.210 nan 0.000 0.429 55 T N 5.847 120.164 114.554 -0.395 0.000 2.840 55 T HA 0.530 4.880 4.350 -0.000 0.000 0.287 55 T C -0.598 173.842 174.700 -0.433 0.000 0.991 55 T CA -0.406 61.535 62.100 -0.265 0.000 0.964 55 T CB 0.597 69.391 68.868 -0.123 0.000 0.954 55 T HN 0.065 nan 8.240 nan 0.000 0.438 56 F N 1.771 121.578 119.950 -0.239 0.000 2.385 56 F HA 0.526 5.053 4.527 -0.000 0.000 0.336 56 F C 1.281 177.086 175.800 0.008 0.000 1.100 56 F CA -0.547 57.269 58.000 -0.307 0.000 1.116 56 F CB 1.282 39.948 39.000 -0.557 0.000 1.166 56 F HN 0.428 nan 8.300 nan 0.000 0.511 57 S N 3.109 118.929 115.700 0.199 0.000 2.585 57 S HA 0.207 4.676 4.470 -0.000 0.000 0.273 57 S C -1.557 173.236 174.600 0.322 0.000 1.339 57 S CA -1.248 57.071 58.200 0.197 0.000 1.028 57 S CB 0.895 64.179 63.200 0.140 0.000 0.906 57 S HN 0.367 nan 8.310 nan 0.000 0.528 58 P HA 0.011 nan 4.420 nan 0.000 0.222 58 P C 0.076 177.515 177.300 0.232 0.000 1.147 58 P CA 0.898 64.088 63.100 0.151 0.000 0.790 58 P CB 0.019 31.709 31.700 -0.016 0.000 0.780 59 D N -2.359 118.171 120.400 0.218 0.000 2.325 59 D HA -0.015 4.625 4.640 -0.000 0.000 0.225 59 D C 0.348 176.817 176.300 0.281 0.000 1.096 59 D CA -0.207 53.951 54.000 0.263 0.000 0.844 59 D CB -0.521 40.419 40.800 0.233 0.000 0.925 59 D HN 0.190 nan 8.370 nan 0.000 0.513 60 Y N 3.057 123.427 120.300 0.117 0.000 2.712 60 Y HA 0.022 4.572 4.550 0.000 0.000 0.333 60 Y C -1.479 174.343 175.900 -0.129 0.000 1.225 60 Y CA -1.270 56.841 58.100 0.017 0.000 1.499 60 Y CB 0.940 39.439 38.460 0.065 0.000 1.288 60 Y HN -0.083 nan 8.280 nan 0.000 0.575 61 P HA 0.063 nan 4.420 nan 0.000 0.258 61 P C 0.099 177.095 177.300 -0.507 0.000 1.416 61 P CA 0.543 62.933 63.100 -1.183 0.000 0.927 61 P CB -0.382 30.706 31.700 -1.020 0.000 1.444 62 F N 0.237 120.232 119.950 0.075 0.000 2.789 62 F HA 0.207 4.734 4.527 -0.000 0.000 0.300 62 F C 1.143 177.051 175.800 0.180 0.000 1.132 62 F CA 0.258 58.363 58.000 0.174 0.000 1.404 62 F CB 0.114 39.168 39.000 0.091 0.000 1.114 62 F HN -0.220 nan 8.300 nan 0.000 0.584 63 K N 1.270 121.745 120.400 0.125 0.000 2.378 63 K HA 0.316 4.636 4.320 -0.000 0.000 0.252 63 K C -2.649 173.609 176.600 -0.570 0.000 0.931 63 K CA -2.201 54.028 56.287 -0.098 0.000 0.794 63 K CB 2.068 34.568 32.500 -0.001 0.000 1.181 63 K HN -0.296 nan 8.250 nan 0.000 0.425 64 P HA 0.092 nan 4.420 nan 0.000 0.272 64 P C -2.581 174.265 177.300 -0.756 0.000 1.230 64 P CA -1.177 60.983 63.100 -1.567 0.000 0.788 64 P CB -0.229 30.917 31.700 -0.923 0.000 0.949 65 P HA 0.111 nan 4.420 nan 0.000 0.271 65 P C -0.249 176.768 177.300 -0.471 0.000 1.218 65 P CA 0.001 62.700 63.100 -0.669 0.000 0.780 65 P CB 0.543 31.663 31.700 -0.967 0.000 0.901 66 K N 2.025 122.191 120.400 -0.390 0.000 2.276 66 K HA 0.359 4.679 4.320 -0.000 0.000 0.285 66 K C -1.248 175.196 176.600 -0.260 0.000 1.062 66 K CA -0.508 55.625 56.287 -0.257 0.000 0.918 66 K CB 0.313 32.703 32.500 -0.183 0.000 1.055 66 K HN 0.209 nan 8.250 nan 0.000 0.477 67 V N 3.837 123.637 119.914 -0.191 0.000 2.525 67 V HA 0.361 4.481 4.120 -0.000 0.000 0.299 67 V C -0.534 175.518 176.094 -0.071 0.000 1.034 67 V CA -0.812 61.391 62.300 -0.161 0.000 0.863 67 V CB 1.679 33.404 31.823 -0.164 0.000 0.999 67 V HN 0.987 nan 8.190 nan 0.000 0.423 68 T N 0.828 115.351 114.554 -0.051 0.000 2.912 68 T HA 0.701 5.051 4.350 -0.000 0.000 0.299 68 T C -0.751 173.975 174.700 0.044 0.000 1.052 68 T CA -0.564 61.560 62.100 0.042 0.000 0.996 68 T CB 1.346 70.233 68.868 0.031 0.000 1.070 68 T HN 0.107 nan 8.240 nan 0.000 0.465 69 F N 2.156 122.092 119.950 -0.023 0.000 2.543 69 F HA 0.344 4.871 4.527 -0.000 0.000 0.375 69 F C 2.011 177.841 175.800 0.050 0.000 1.075 69 F CA -0.571 57.439 58.000 0.018 0.000 1.225 69 F CB 0.656 39.650 39.000 -0.010 0.000 1.099 69 F HN 0.590 nan 8.300 nan 0.000 0.561 70 R N 0.726 121.334 120.500 0.180 0.000 2.100 70 R HA 0.012 4.352 4.340 -0.000 0.000 0.220 70 R C 0.443 176.872 176.300 0.215 0.000 1.091 70 R CA 0.792 56.996 56.100 0.174 0.000 0.986 70 R CB -0.144 30.258 30.300 0.169 0.000 0.888 70 R HN 0.508 nan 8.270 nan 0.000 0.444 71 T N 1.932 116.665 114.554 0.298 0.000 2.814 71 T HA 0.115 4.465 4.350 -0.000 0.000 0.297 71 T C 0.039 174.947 174.700 0.347 0.000 0.956 71 T CA -0.300 61.979 62.100 0.299 0.000 1.123 71 T CB 1.022 70.068 68.868 0.296 0.000 0.902 71 T HN -0.002 nan 8.240 nan 0.000 0.528 72 R N 3.010 123.618 120.500 0.181 0.000 2.522 72 R HA 0.442 4.782 4.340 -0.000 0.000 0.284 72 R C -0.593 175.948 176.300 0.402 0.000 1.032 72 R CA 0.087 56.266 56.100 0.131 0.000 1.049 72 R CB -0.164 29.951 30.300 -0.308 0.000 0.956 72 R HN 0.723 nan 8.270 nan 0.000 0.422 73 I N 3.512 124.314 120.570 0.387 0.000 2.802 73 I HA 0.305 4.475 4.170 -0.000 0.000 0.298 73 I C -1.676 174.690 176.117 0.415 0.000 1.176 73 I CA -1.283 60.263 61.300 0.409 0.000 1.025 73 I CB 1.620 39.551 38.000 -0.115 0.000 1.243 73 I HN 0.707 nan 8.210 nan 0.000 0.424 74 Y N 7.152 127.616 120.300 0.274 0.000 2.504 74 Y HA 0.498 5.048 4.550 -0.000 0.000 0.339 74 Y C -1.013 174.894 175.900 0.013 0.000 0.974 74 Y CA 0.056 58.064 58.100 -0.154 0.000 1.232 74 Y CB -0.026 38.075 38.460 -0.598 0.000 1.108 74 Y HN 0.483 nan 8.280 nan 0.000 0.509 75 H N 4.886 123.717 119.070 -0.398 0.000 3.129 75 H HA 0.135 4.690 4.556 -0.000 0.000 0.342 75 H C 0.505 175.644 175.328 -0.315 0.000 1.092 75 H CA -0.351 55.542 56.048 -0.258 0.000 1.310 75 H CB 1.292 30.870 29.762 -0.307 0.000 1.932 75 H HN 0.818 nan 8.280 nan 0.000 0.507 76 C N 2.567 121.686 119.300 -0.301 0.000 2.419 76 C HA 0.019 4.479 4.460 -0.000 0.000 0.283 76 C C 1.190 176.158 174.990 -0.036 0.000 1.373 76 C CA 0.886 59.790 59.018 -0.189 0.000 1.781 76 C CB -1.312 26.287 27.740 -0.235 0.000 1.886 76 C HN 0.657 nan 8.230 nan 0.000 0.520 77 N N 0.301 119.125 118.700 0.207 0.000 2.230 77 N HA 0.423 5.163 4.740 -0.000 0.000 0.202 77 N C -0.503 174.963 175.510 -0.074 0.000 1.119 77 N CA 0.095 53.189 53.050 0.073 0.000 0.851 77 N CB 0.275 38.820 38.487 0.096 0.000 0.990 77 N HN 0.556 nan 8.380 nan 0.000 0.497 78 I N 1.012 121.518 120.570 -0.106 0.000 2.512 78 I HA 0.226 4.396 4.170 -0.000 0.000 0.287 78 I C -0.879 175.153 176.117 -0.141 0.000 1.069 78 I CA -1.113 60.044 61.300 -0.238 0.000 1.056 78 I CB 1.455 39.104 38.000 -0.585 0.000 1.229 78 I HN 0.049 nan 8.210 nan 0.000 0.429 79 N N 3.206 121.857 118.700 -0.082 0.000 2.538 79 N HA 0.214 4.954 4.740 -0.000 0.000 0.292 79 N C 0.877 176.391 175.510 0.006 0.000 1.262 79 N CA -0.451 52.579 53.050 -0.033 0.000 0.976 79 N CB 0.586 39.062 38.487 -0.019 0.000 1.161 79 N HN 0.493 nan 8.380 nan 0.000 0.598 80 S N -1.862 113.860 115.700 0.037 0.000 2.515 80 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 80 S C 0.927 175.549 174.600 0.036 0.000 0.987 80 S CA 0.581 58.816 58.200 0.058 0.000 0.936 80 S CB -0.515 62.726 63.200 0.069 0.000 0.766 80 S HN 0.659 nan 8.310 nan 0.000 0.528 81 Q N 0.378 120.195 119.800 0.028 0.000 2.280 81 Q HA 0.357 4.697 4.340 -0.000 0.000 0.201 81 Q C 1.142 177.168 176.000 0.043 0.000 0.890 81 Q CA 0.181 56.001 55.803 0.028 0.000 0.947 81 Q CB 0.291 29.040 28.738 0.017 0.000 1.081 81 Q HN 0.727 nan 8.270 nan 0.000 0.502 82 G N 0.599 109.432 108.800 0.054 0.000 2.153 82 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.252 82 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.252 82 G C 0.210 175.162 174.900 0.086 0.000 0.994 82 G CA 0.128 45.291 45.100 0.105 0.000 0.698 82 G HN 0.248 nan 8.290 nan 0.000 0.521 83 V N 1.169 121.100 119.914 0.027 0.000 2.585 83 V HA 0.358 4.478 4.120 -0.000 0.000 0.296 83 V C 1.048 177.135 176.094 -0.013 0.000 1.035 83 V CA 0.262 62.568 62.300 0.010 0.000 1.084 83 V CB 1.198 33.019 31.823 -0.005 0.000 0.953 83 V HN 0.321 nan 8.190 nan 0.000 0.483 84 I N 4.478 125.048 120.570 -0.001 0.000 2.339 84 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 84 I C 0.165 176.265 176.117 -0.029 0.000 0.994 84 I CA -0.167 61.116 61.300 -0.029 0.000 1.191 84 I CB 1.333 39.347 38.000 0.022 0.000 1.343 84 I HN 0.595 nan 8.210 nan 0.000 0.458 85 C N 8.491 127.766 119.300 -0.042 0.000 2.345 85 C HA 0.550 5.010 4.460 -0.000 0.000 0.349 85 C C -0.322 174.659 174.990 -0.015 0.000 1.130 85 C CA -0.198 58.806 59.018 -0.023 0.000 1.574 85 C CB -1.274 26.452 27.740 -0.023 0.000 2.108 85 C HN 0.604 nan 8.230 nan 0.000 0.516 86 L N 7.553 128.776 121.223 0.000 0.000 2.516 86 L HA 0.419 4.759 4.340 -0.000 0.000 0.267 86 L C 1.058 177.949 176.870 0.035 0.000 0.957 86 L CA 0.088 54.937 54.840 0.015 0.000 0.860 86 L CB 1.253 43.323 42.059 0.018 0.000 1.265 86 L HN 0.760 nan 8.230 nan 0.000 0.403 87 D N 4.461 124.884 120.400 0.037 0.000 2.133 87 D HA -0.294 4.346 4.640 -0.000 0.000 0.192 87 D C 1.531 177.884 176.300 0.088 0.000 1.001 87 D CA 2.565 56.596 54.000 0.050 0.000 0.844 87 D CB -0.380 40.443 40.800 0.039 0.000 0.944 87 D HN 0.746 nan 8.370 nan 0.000 0.447 88 I N -2.371 118.262 120.570 0.106 0.000 3.083 88 I HA -0.017 4.153 4.170 -0.000 0.000 0.273 88 I C 2.012 178.300 176.117 0.286 0.000 1.297 88 I CA 0.569 61.983 61.300 0.189 0.000 1.452 88 I CB -0.320 37.778 38.000 0.163 0.000 1.078 88 I HN -0.086 nan 8.210 nan 0.000 0.484 89 L N 1.130 122.442 121.223 0.149 0.000 2.592 89 L HA 0.161 4.501 4.340 -0.000 0.000 0.227 89 L C 1.832 178.723 176.870 0.036 0.000 1.127 89 L CA 0.221 55.100 54.840 0.065 0.000 0.884 89 L CB -0.273 41.787 42.059 0.003 0.000 1.065 89 L HN 0.449 nan 8.230 nan 0.000 0.457 90 K N -1.597 118.854 120.400 0.085 0.000 4.110 90 K HA 0.202 4.522 4.320 -0.000 0.000 0.278 90 K C 0.303 176.968 176.600 0.107 0.000 1.347 90 K CA -0.513 55.812 56.287 0.064 0.000 1.625 90 K CB -0.101 32.419 32.500 0.034 0.000 2.825 90 K HN -0.286 nan 8.250 nan 0.000 0.700 91 D N 0.644 121.096 120.400 0.086 0.000 2.317 91 D HA -0.004 4.636 4.640 -0.000 0.000 0.211 91 D C 0.786 177.148 176.300 0.102 0.000 0.966 91 D CA 0.709 54.761 54.000 0.087 0.000 0.876 91 D CB -0.069 40.763 40.800 0.054 0.000 0.927 91 D HN 0.226 nan 8.370 nan 0.000 0.519 92 N N 0.154 118.921 118.700 0.112 0.000 2.268 92 N HA -0.034 4.706 4.740 -0.000 0.000 0.204 92 N C -0.280 175.301 175.510 0.118 0.000 1.124 92 N CA -0.269 52.833 53.050 0.087 0.000 0.838 92 N CB 0.229 38.750 38.487 0.056 0.000 0.994 92 N HN 0.294 nan 8.380 nan 0.000 0.489 93 W N 1.950 123.256 121.300 0.011 0.000 2.158 93 W HA 0.218 4.878 4.660 0.001 0.000 0.339 93 W C -0.037 176.489 176.519 0.011 0.000 1.294 93 W CA 0.154 57.505 57.345 0.011 0.000 1.231 93 W CB 0.730 30.201 29.460 0.018 0.000 1.143 93 W HN 0.004 nan 8.180 nan 0.000 0.571 94 S N 5.034 120.061 115.700 -1.122 0.000 2.588 94 S HA 0.460 4.930 4.470 -0.000 0.000 0.275 94 S C -2.094 171.775 174.600 -1.219 0.000 1.130 94 S CA -1.330 56.350 58.200 -0.867 0.000 0.855 94 S CB 2.318 65.276 63.200 -0.402 0.000 1.116 94 S HN 0.353 nan 8.310 nan 0.000 0.472 95 P HA 0.122 nan 4.420 nan 0.000 0.234 95 P C 1.153 178.230 177.300 -0.371 0.000 1.167 95 P CA 0.893 63.758 63.100 -0.391 0.000 0.763 95 P CB -0.332 31.235 31.700 -0.222 0.000 0.835 96 A N -0.466 122.134 122.820 -0.366 0.000 2.066 96 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 96 A C 1.366 178.768 177.584 -0.303 0.000 1.157 96 A CA 0.539 52.416 52.037 -0.267 0.000 0.670 96 A CB -0.885 17.994 19.000 -0.202 0.000 0.804 96 A HN 0.161 nan 8.150 nan 0.000 0.453 97 L N -0.038 120.868 121.223 -0.529 0.000 2.468 97 L HA 0.431 4.771 4.340 -0.000 0.000 0.254 97 L C 0.727 177.498 176.870 -0.166 0.000 1.171 97 L CA -0.129 54.451 54.840 -0.432 0.000 0.809 97 L CB 1.027 42.660 42.059 -0.709 0.000 1.155 97 L HN 0.368 nan 8.230 nan 0.000 0.473 98 T N -2.988 111.612 114.554 0.077 0.000 2.865 98 T HA 0.313 4.663 4.350 -0.000 0.000 0.294 98 T C 0.469 175.355 174.700 0.311 0.000 1.119 98 T CA -0.687 61.560 62.100 0.244 0.000 1.007 98 T CB 1.537 70.488 68.868 0.139 0.000 1.225 98 T HN 0.378 nan 8.240 nan 0.000 0.515 99 I N 1.237 121.985 120.570 0.296 0.000 2.361 99 I HA -0.058 4.112 4.170 -0.000 0.000 0.251 99 I C 2.386 178.600 176.117 0.161 0.000 1.133 99 I CA 1.565 62.973 61.300 0.181 0.000 1.413 99 I CB -0.709 37.330 38.000 0.066 0.000 1.073 99 I HN 0.771 nan 8.210 nan 0.000 0.424 100 S N 0.448 116.249 115.700 0.169 0.000 2.359 100 S HA -0.227 4.243 4.470 -0.000 0.000 0.224 100 S C 1.972 176.635 174.600 0.106 0.000 1.035 100 S CA 1.552 59.833 58.200 0.135 0.000 1.018 100 S CB -0.293 62.976 63.200 0.115 0.000 0.876 100 S HN 0.476 nan 8.310 nan 0.000 0.448 101 K N 0.560 121.021 120.400 0.102 0.000 2.097 101 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 101 K C 2.050 178.705 176.600 0.092 0.000 1.050 101 K CA 0.959 57.292 56.287 0.078 0.000 0.938 101 K CB -0.337 32.192 32.500 0.048 0.000 0.718 101 K HN 0.139 nan 8.250 nan 0.000 0.442 102 V N 1.848 121.842 119.914 0.132 0.000 2.261 102 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 102 V C 2.188 178.324 176.094 0.070 0.000 1.047 102 V CA 1.693 64.066 62.300 0.121 0.000 1.015 102 V CB -0.356 31.545 31.823 0.131 0.000 0.642 102 V HN 0.273 nan 8.190 nan 0.000 0.446 103 L N -1.092 120.172 121.223 0.068 0.000 2.093 103 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 103 L C 2.388 179.289 176.870 0.052 0.000 1.085 103 L CA 1.015 55.885 54.840 0.050 0.000 0.755 103 L CB -0.503 41.597 42.059 0.068 0.000 0.904 103 L HN 0.313 nan 8.230 nan 0.000 0.435 104 L N -0.713 120.547 121.223 0.060 0.000 2.046 104 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 104 L C 2.767 179.665 176.870 0.047 0.000 1.077 104 L CA 1.821 56.693 54.840 0.053 0.000 0.747 104 L CB -0.420 41.670 42.059 0.052 0.000 0.896 104 L HN 0.181 nan 8.230 nan 0.000 0.432 105 S N -0.921 114.807 115.700 0.048 0.000 2.383 105 S HA -0.129 4.341 4.470 -0.000 0.000 0.227 105 S C 2.002 176.622 174.600 0.034 0.000 1.026 105 S CA 1.410 59.635 58.200 0.042 0.000 0.981 105 S CB -0.397 62.832 63.200 0.048 0.000 0.818 105 S HN 0.470 nan 8.310 nan 0.000 0.472 106 I N 0.695 121.285 120.570 0.034 0.000 2.286 106 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 106 I C 2.511 178.641 176.117 0.022 0.000 1.104 106 I CA 0.686 62.003 61.300 0.027 0.000 1.397 106 I CB -0.457 37.569 38.000 0.042 0.000 1.072 106 I HN 0.400 nan 8.210 nan 0.000 0.417 107 C N 0.160 119.481 119.300 0.034 0.000 2.413 107 C HA -0.181 4.279 4.460 -0.000 0.000 0.276 107 C C 3.194 178.213 174.990 0.048 0.000 1.236 107 C CA 1.437 60.480 59.018 0.042 0.000 1.735 107 C CB -0.998 26.773 27.740 0.052 0.000 2.031 107 C HN 0.493 nan 8.230 nan 0.000 0.474 108 S N 0.705 116.433 115.700 0.047 0.000 2.374 108 S HA -0.206 4.264 4.470 -0.000 0.000 0.227 108 S C 1.684 176.317 174.600 0.056 0.000 1.037 108 S CA 1.489 59.720 58.200 0.051 0.000 1.024 108 S CB -0.504 62.721 63.200 0.042 0.000 0.861 108 S HN 0.528 nan 8.310 nan 0.000 0.456 109 L N 1.686 122.932 121.223 0.039 0.000 2.083 109 L HA 0.018 4.358 4.340 -0.000 0.000 0.209 109 L C 1.903 178.855 176.870 0.136 0.000 1.083 109 L CA 1.496 56.365 54.840 0.049 0.000 0.752 109 L CB -0.530 41.510 42.059 -0.032 0.000 0.899 109 L HN 0.301 nan 8.230 nan 0.000 0.433 110 L N -1.744 119.510 121.223 0.052 0.000 2.141 110 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 110 L C 2.235 179.276 176.870 0.286 0.000 1.094 110 L CA 1.415 56.331 54.840 0.125 0.000 0.763 110 L CB -1.053 40.968 42.059 -0.064 0.000 0.908 110 L HN 0.244 nan 8.230 nan 0.000 0.437 111 T N -1.511 113.149 114.554 0.176 0.000 2.851 111 T HA -0.041 4.309 4.350 -0.000 0.000 0.262 111 T C 0.473 175.247 174.700 0.123 0.000 1.043 111 T CA 0.904 63.094 62.100 0.151 0.000 1.140 111 T CB 0.050 68.982 68.868 0.106 0.000 0.872 111 T HN 0.220 nan 8.240 nan 0.000 0.446 112 D N 1.236 121.692 120.400 0.094 0.000 2.402 112 D HA 0.297 4.937 4.640 -0.000 0.000 0.252 112 D C -0.079 176.221 176.300 0.001 0.000 1.294 112 D CA -0.377 53.647 54.000 0.041 0.000 0.948 112 D CB 1.186 42.010 40.800 0.040 0.000 1.202 112 D HN 0.405 nan 8.370 nan 0.000 0.561 113 C N 1.707 120.928 119.300 -0.132 0.000 2.639 113 C HA 0.412 4.872 4.460 -0.000 0.000 0.360 113 C C 0.472 175.336 174.990 -0.209 0.000 1.351 113 C CA -0.642 58.249 59.018 -0.212 0.000 2.408 113 C CB 0.302 27.635 27.740 -0.678 0.000 2.517 113 C HN 0.429 nan 8.230 nan 0.000 0.696 114 N N 2.426 121.042 118.700 -0.140 0.000 2.898 114 N HA 0.279 5.019 4.740 -0.000 0.000 0.245 114 N C -1.857 173.579 175.510 -0.124 0.000 1.185 114 N CA -1.296 51.694 53.050 -0.100 0.000 0.879 114 N CB 1.122 39.587 38.487 -0.037 0.000 1.157 114 N HN 0.628 nan 8.380 nan 0.000 0.503 115 P HA -0.046 nan 4.420 nan 0.000 0.223 115 P C 0.872 178.141 177.300 -0.052 0.000 1.151 115 P CA 0.618 63.643 63.100 -0.125 0.000 0.787 115 P CB 0.489 32.152 31.700 -0.062 0.000 0.788 116 A N -0.477 122.323 122.820 -0.033 0.000 2.208 116 A HA -0.026 4.294 4.320 -0.000 0.000 0.209 116 A C 1.011 178.583 177.584 -0.019 0.000 1.161 116 A CA 0.825 52.852 52.037 -0.017 0.000 0.782 116 A CB -0.692 18.304 19.000 -0.007 0.000 0.816 116 A HN 0.067 nan 8.150 nan 0.000 0.477 117 D N -0.188 120.195 120.400 -0.027 0.000 2.613 117 D HA 0.267 4.907 4.640 -0.000 0.000 0.312 117 D C -2.938 173.345 176.300 -0.028 0.000 1.202 117 D CA -1.876 52.111 54.000 -0.021 0.000 0.825 117 D CB 1.120 41.912 40.800 -0.013 0.000 1.113 117 D HN 0.146 nan 8.370 nan 0.000 0.502 118 P HA 0.174 nan 4.420 nan 0.000 0.284 118 P C 0.357 177.636 177.300 -0.034 0.000 1.258 118 P CA -0.695 62.378 63.100 -0.045 0.000 0.824 118 P CB 2.246 33.914 31.700 -0.054 0.000 1.038 119 L N 2.685 123.886 121.223 -0.038 0.000 2.357 119 L HA 0.168 4.508 4.340 -0.000 0.000 0.211 119 L C 0.381 177.227 176.870 -0.040 0.000 1.075 119 L CA 1.208 56.027 54.840 -0.034 0.000 0.830 119 L CB 0.235 42.272 42.059 -0.036 0.000 0.996 119 L HN 0.066 nan 8.230 nan 0.000 0.467 120 V N 0.841 120.719 119.914 -0.060 0.000 2.266 120 V HA 0.418 4.538 4.120 -0.000 0.000 0.271 120 V C 1.421 177.473 176.094 -0.069 0.000 1.032 120 V CA 0.079 62.337 62.300 -0.069 0.000 0.806 120 V CB 0.200 31.955 31.823 -0.113 0.000 1.052 120 V HN 0.296 nan 8.190 nan 0.000 0.449 121 G N 3.045 111.820 108.800 -0.041 0.000 2.422 121 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 121 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 121 G C 1.771 176.656 174.900 -0.025 0.000 1.146 121 G CA 1.320 46.401 45.100 -0.031 0.000 0.769 121 G HN 0.770 nan 8.290 nan 0.000 0.547 122 S N 0.788 116.475 115.700 -0.021 0.000 2.370 122 S HA -0.112 4.357 4.470 -0.000 0.000 0.226 122 S C 2.340 176.937 174.600 -0.006 0.000 1.033 122 S CA 1.357 59.555 58.200 -0.003 0.000 1.011 122 S CB -0.415 62.792 63.200 0.011 0.000 0.852 122 S HN 0.382 nan 8.310 nan 0.000 0.457 123 I N 2.115 122.644 120.570 -0.069 0.000 2.353 123 I HA -0.046 4.124 4.170 -0.000 0.000 0.248 123 I C 3.113 179.222 176.117 -0.013 0.000 1.119 123 I CA 0.896 62.141 61.300 -0.093 0.000 1.417 123 I CB -0.812 36.958 38.000 -0.383 0.000 1.078 123 I HN 0.439 nan 8.210 nan 0.000 0.421 124 A N 0.907 123.692 122.820 -0.057 0.000 1.883 124 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 124 A C 2.412 180.008 177.584 0.021 0.000 1.186 124 A CA 2.593 54.606 52.037 -0.041 0.000 0.624 124 A CB -1.174 17.793 19.000 -0.054 0.000 0.822 124 A HN 0.362 nan 8.150 nan 0.000 0.444 125 T N -0.509 114.054 114.554 0.014 0.000 2.720 125 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 125 T C 2.079 176.798 174.700 0.032 0.000 1.037 125 T CA 1.650 63.762 62.100 0.020 0.000 1.144 125 T CB -0.244 68.632 68.868 0.014 0.000 0.864 125 T HN 0.625 nan 8.240 nan 0.000 0.444 126 Q N -0.586 119.251 119.800 0.063 0.000 2.119 126 Q HA -0.151 4.189 4.340 -0.000 0.000 0.201 126 Q C 2.112 178.151 176.000 0.066 0.000 0.972 126 Q CA 1.257 57.115 55.803 0.092 0.000 0.847 126 Q CB -0.225 28.616 28.738 0.171 0.000 0.903 126 Q HN 0.664 nan 8.270 nan 0.000 0.433 127 Y N 0.243 120.461 120.300 -0.137 0.000 2.165 127 Y HA -0.249 4.301 4.550 -0.000 0.000 0.286 127 Y C 1.935 177.708 175.900 -0.212 0.000 1.155 127 Y CA 1.674 59.543 58.100 -0.385 0.000 1.164 127 Y CB 0.049 38.178 38.460 -0.552 0.000 0.978 127 Y HN 0.161 nan 8.280 nan 0.000 0.513 128 M N -0.862 118.675 119.600 -0.104 0.000 2.248 128 M HA -0.059 4.421 4.480 -0.000 0.000 0.265 128 M C 2.225 178.453 176.300 -0.119 0.000 1.079 128 M CA 1.914 57.136 55.300 -0.132 0.000 1.150 128 M CB -1.612 30.973 32.600 -0.024 0.000 1.366 128 M HN 0.436 nan 8.290 nan 0.000 0.433 129 T N -2.186 112.326 114.554 -0.069 0.000 2.976 129 T HA 0.030 4.380 4.350 -0.000 0.000 0.257 129 T C 1.002 175.669 174.700 -0.054 0.000 1.051 129 T CA 0.704 62.773 62.100 -0.051 0.000 1.141 129 T CB -0.084 68.771 68.868 -0.022 0.000 0.881 129 T HN 0.154 nan 8.240 nan 0.000 0.461 130 N N 0.853 119.524 118.700 -0.047 0.000 2.791 130 N HA 0.330 5.070 4.740 -0.000 0.000 0.265 130 N C 0.729 176.217 175.510 -0.037 0.000 1.580 130 N CA -0.483 52.547 53.050 -0.033 0.000 0.809 130 N CB 0.522 39.009 38.487 -0.000 0.000 1.178 130 N HN 0.215 nan 8.380 nan 0.000 0.499 131 R N 0.780 121.209 120.500 -0.117 0.000 2.091 131 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 131 R C 1.562 177.846 176.300 -0.027 0.000 1.136 131 R CA 1.743 57.747 56.100 -0.160 0.000 0.959 131 R CB 0.014 30.135 30.300 -0.298 0.000 0.856 131 R HN 0.463 nan 8.270 nan 0.000 0.437 132 A N 0.845 123.644 122.820 -0.036 0.000 1.892 132 A HA -0.262 4.058 4.320 -0.000 0.000 0.218 132 A C 1.988 179.572 177.584 -0.000 0.000 1.188 132 A CA 1.993 54.019 52.037 -0.019 0.000 0.631 132 A CB -0.560 18.424 19.000 -0.027 0.000 0.822 132 A HN 0.444 nan 8.150 nan 0.000 0.447 133 E N -0.735 119.470 120.200 0.008 0.000 2.072 133 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 133 E C 1.931 178.534 176.600 0.005 0.000 0.985 133 E CA 1.521 57.920 56.400 -0.001 0.000 0.801 133 E CB -0.566 29.137 29.700 0.005 0.000 0.750 133 E HN 0.737 nan 8.360 nan 0.000 0.452 134 H N 0.463 119.527 119.070 -0.011 0.000 2.289 134 H HA -0.170 4.386 4.556 0.000 0.000 0.294 134 H C 1.077 176.405 175.328 -0.000 0.000 1.095 134 H CA 2.194 58.283 56.048 0.069 0.000 1.256 134 H CB -0.081 29.764 29.762 0.139 0.000 1.359 134 H HN 0.207 nan 8.280 nan 0.000 0.487 135 D N 0.257 120.719 120.400 0.103 0.000 2.144 135 D HA -0.092 4.548 4.640 -0.000 0.000 0.200 135 D C 2.545 178.775 176.300 -0.116 0.000 0.978 135 D CA 0.534 54.540 54.000 0.009 0.000 0.833 135 D CB -0.339 40.500 40.800 0.065 0.000 0.961 135 D HN 0.359 nan 8.370 nan 0.000 0.470 136 R N 0.006 120.444 120.500 -0.103 0.000 2.083 136 R HA -0.077 4.263 4.340 -0.000 0.000 0.237 136 R C 2.294 178.481 176.300 -0.188 0.000 1.137 136 R CA 1.104 57.137 56.100 -0.113 0.000 0.951 136 R CB -0.155 30.095 30.300 -0.083 0.000 0.851 136 R HN 0.165 nan 8.270 nan 0.000 0.434 137 M N -0.397 119.002 119.600 -0.334 0.000 2.117 137 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 137 M C 2.431 178.321 176.300 -0.682 0.000 1.065 137 M CA 1.747 56.682 55.300 -0.609 0.000 1.114 137 M CB -0.216 31.747 32.600 -1.061 0.000 1.361 137 M HN 0.311 nan 8.290 nan 0.000 0.408 138 A N 0.463 122.934 122.820 -0.581 0.000 1.883 138 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 138 A C 2.115 179.660 177.584 -0.065 0.000 1.186 138 A CA 1.672 53.563 52.037 -0.244 0.000 0.624 138 A CB -0.689 18.120 19.000 -0.318 0.000 0.822 138 A HN 0.424 nan 8.150 nan 0.000 0.444 139 R N -0.938 119.493 120.500 -0.116 0.000 2.083 139 R HA -0.214 4.126 4.340 -0.000 0.000 0.237 139 R C 2.604 178.921 176.300 0.030 0.000 1.137 139 R CA 1.804 57.888 56.100 -0.028 0.000 0.951 139 R CB -0.404 29.866 30.300 -0.051 0.000 0.851 139 R HN 0.810 nan 8.270 nan 0.000 0.434 140 Q N -0.173 119.633 119.800 0.010 0.000 2.061 140 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 140 Q C 1.599 177.656 176.000 0.095 0.000 0.984 140 Q CA 1.719 57.547 55.803 0.042 0.000 0.846 140 Q CB -0.081 28.690 28.738 0.055 0.000 0.902 140 Q HN 0.350 nan 8.270 nan 0.000 0.421 141 W N 0.366 121.581 121.300 -0.140 0.000 2.402 141 W HA -0.036 4.624 4.660 0.000 0.000 0.286 141 W C 2.338 178.873 176.519 0.027 0.000 1.221 141 W CA 1.384 58.664 57.345 -0.108 0.000 1.257 141 W CB -0.808 28.771 29.460 0.199 0.000 1.120 141 W HN 0.164 nan 8.180 nan 0.000 0.551 142 T N 0.181 114.949 114.554 0.358 0.000 2.674 142 T HA -0.239 4.111 4.350 -0.000 0.000 0.265 142 T C 1.812 176.566 174.700 0.090 0.000 1.039 142 T CA 1.995 64.282 62.100 0.312 0.000 1.150 142 T CB -0.232 68.848 68.868 0.353 0.000 0.864 142 T HN -0.096 nan 8.240 nan 0.000 0.427 143 K N 1.206 121.625 120.400 0.031 0.000 2.057 143 K HA 0.036 4.356 4.320 -0.000 0.000 0.206 143 K C 2.342 178.880 176.600 -0.103 0.000 1.050 143 K CA 1.250 57.516 56.287 -0.036 0.000 0.935 143 K CB -0.183 32.296 32.500 -0.035 0.000 0.715 143 K HN 0.132 nan 8.250 nan 0.000 0.439 144 R N -1.466 118.900 120.500 -0.223 0.000 2.075 144 R HA -0.107 4.233 4.340 -0.000 0.000 0.232 144 R C 1.060 177.175 176.300 -0.308 0.000 1.126 144 R CA 1.574 57.418 56.100 -0.426 0.000 0.963 144 R CB 0.013 29.766 30.300 -0.911 0.000 0.858 144 R HN 0.281 nan 8.270 nan 0.000 0.435 145 Y N -2.705 117.581 120.300 -0.024 0.000 2.430 145 Y HA 0.409 4.958 4.550 -0.000 0.000 0.254 145 Y C 1.000 176.859 175.900 -0.068 0.000 1.088 145 Y CA -0.246 57.836 58.100 -0.031 0.000 1.267 145 Y CB 0.817 39.286 38.460 0.015 0.000 1.204 145 Y HN 0.068 nan 8.280 nan 0.000 0.515 146 A N -0.889 121.933 122.820 0.003 0.000 2.589 146 A HA 0.472 4.792 4.320 -0.000 0.000 0.283 146 A C 0.558 177.981 177.584 -0.268 0.000 1.187 146 A CA 0.140 52.002 52.037 -0.290 0.000 0.957 146 A CB -0.098 18.471 19.000 -0.718 0.000 1.175 146 A HN 0.087 nan 8.150 nan 0.000 0.532 147 T N 0.000 114.479 114.554 -0.124 0.000 3.816 147 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 147 T CA 0.000 62.046 62.100 -0.090 0.000 1.349 147 T CB 0.000 68.832 68.868 -0.059 0.000 0.612 147 T HN 0.000 nan 8.240 nan 0.000 0.658