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 3esy_1_A DATA FIRST_RESID 2 DATA SEQUENCE KKIGLFYGTQ TGKTKSVAEI IRDEFGNDVV TLHDVSQAEV TDLNDYQYLI DATA SEQUENCE IGCPTWNIGK LQSDWEGLYS ELDDVDFNGK LVAYFGTGDQ IGYADNFQDA DATA SEQUENCE IGILEEKISQ RGGKTVGYWS TDGYDFNDSK ALRNGKFVGL ALDEDNQSDL DATA SEQUENCE TDDRIKSWVA QLKSEFGL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.711 176.600 0.185 0.000 0.988 2 K CA 0.000 56.361 56.287 0.124 0.000 0.838 2 K CB 0.000 32.535 32.500 0.058 0.000 1.064 3 K N 1.024 121.492 120.400 0.113 0.000 2.031 3 K HA 0.183 4.504 4.320 0.001 0.000 0.205 3 K C 1.079 177.788 176.600 0.182 0.000 1.049 3 K CA 0.942 57.314 56.287 0.142 0.000 0.939 3 K CB 0.085 32.592 32.500 0.011 0.000 0.717 3 K HN 0.244 nan 8.250 nan 0.000 0.438 4 I N 0.820 121.356 120.570 -0.057 0.000 2.359 4 I HA 0.202 4.373 4.170 0.001 0.000 0.294 4 I C 0.353 176.255 176.117 -0.359 0.000 0.987 4 I CA -0.678 60.474 61.300 -0.248 0.000 1.225 4 I CB 1.857 39.499 38.000 -0.597 0.000 1.366 4 I HN -0.036 nan 8.210 nan 0.000 0.466 5 G N 6.758 115.112 108.800 -0.744 0.000 2.335 5 G HA2 0.547 4.508 3.960 0.001 0.000 0.314 5 G HA3 0.547 4.508 3.960 0.001 0.000 0.314 5 G C -1.000 173.745 174.900 -0.258 0.000 1.129 5 G CA -0.463 44.015 45.100 -1.037 0.000 0.912 5 G HN 0.548 nan 8.290 nan 0.000 0.443 6 L N 2.898 124.047 121.223 -0.123 0.000 2.262 6 L HA 0.584 4.925 4.340 0.001 0.000 0.288 6 L C -1.106 175.846 176.870 0.138 0.000 1.035 6 L CA -0.877 54.045 54.840 0.137 0.000 0.820 6 L CB 0.435 42.604 42.059 0.183 0.000 1.204 6 L HN 0.372 nan 8.230 nan 0.000 0.424 7 F N 5.885 125.960 119.950 0.208 0.000 2.361 7 F HA 0.381 4.909 4.527 0.002 0.000 0.364 7 F C -0.167 175.845 175.800 0.353 0.000 1.117 7 F CA -0.444 57.666 58.000 0.183 0.000 1.071 7 F CB 0.743 39.843 39.000 0.168 0.000 1.188 7 F HN 0.365 nan 8.300 nan 0.000 0.464 8 Y N 0.793 121.270 120.300 0.295 0.000 2.602 8 Y HA 0.974 5.525 4.550 0.002 0.000 0.342 8 Y C -0.426 175.571 175.900 0.161 0.000 1.029 8 Y CA -2.092 56.187 58.100 0.297 0.000 1.080 8 Y CB 1.552 40.159 38.460 0.245 0.000 1.284 8 Y HN 0.580 nan 8.280 nan 0.000 0.485 9 G N 0.195 109.244 108.800 0.415 0.000 2.591 9 G HA2 0.534 4.495 3.960 0.001 0.000 0.306 9 G HA3 0.534 4.495 3.960 0.001 0.000 0.306 9 G C -1.669 173.443 174.900 0.353 0.000 1.334 9 G CA -0.979 44.262 45.100 0.236 0.000 0.981 9 G HN 0.820 nan 8.290 nan 0.000 0.491 10 T N -0.276 114.429 114.554 0.251 0.000 3.041 10 T HA 0.385 4.736 4.350 0.001 0.000 0.321 10 T C 0.265 175.023 174.700 0.098 0.000 1.184 10 T CA -0.413 61.831 62.100 0.240 0.000 1.050 10 T CB 2.045 71.085 68.868 0.286 0.000 1.159 10 T HN 0.599 nan 8.240 nan 0.000 0.469 11 Q N 1.881 121.721 119.800 0.065 0.000 2.511 11 Q HA 0.156 4.497 4.340 0.001 0.000 0.236 11 Q C 1.220 177.208 176.000 -0.021 0.000 0.893 11 Q CA 0.765 56.478 55.803 -0.150 0.000 0.947 11 Q CB 0.545 28.861 28.738 -0.704 0.000 1.110 11 Q HN 0.751 nan 8.270 nan 0.000 0.591 12 T N -3.705 110.950 114.554 0.169 0.000 3.228 12 T HA 0.457 4.808 4.350 0.001 0.000 0.278 12 T C 0.960 175.746 174.700 0.144 0.000 1.014 12 T CA 0.297 62.502 62.100 0.175 0.000 0.904 12 T CB 0.947 69.986 68.868 0.286 0.000 1.110 12 T HN 0.478 nan 8.240 nan 0.000 0.541 13 G N 2.012 110.889 108.800 0.129 0.000 2.199 13 G HA2 -0.324 3.637 3.960 0.001 0.000 0.254 13 G HA3 -0.324 3.637 3.960 0.001 0.000 0.254 13 G C 0.937 175.883 174.900 0.075 0.000 0.982 13 G CA 0.493 45.647 45.100 0.090 0.000 0.632 13 G HN 0.554 nan 8.290 nan 0.000 0.529 14 K N -0.334 120.130 120.400 0.107 0.000 2.076 14 K HA 0.050 4.371 4.320 0.001 0.000 0.204 14 K C 2.508 179.154 176.600 0.077 0.000 1.051 14 K CA 1.534 57.870 56.287 0.082 0.000 0.949 14 K CB -0.208 32.346 32.500 0.090 0.000 0.726 14 K HN 0.343 nan 8.250 nan 0.000 0.443 15 T N 1.457 116.079 114.554 0.113 0.000 2.904 15 T HA -0.094 4.257 4.350 0.001 0.000 0.267 15 T C 1.727 176.446 174.700 0.033 0.000 1.059 15 T CA 0.970 63.158 62.100 0.148 0.000 1.137 15 T CB 0.051 69.022 68.868 0.171 0.000 0.879 15 T HN 0.225 nan 8.240 nan 0.000 0.467 16 K N 1.428 121.766 120.400 -0.105 0.000 2.057 16 K HA -0.121 4.200 4.320 0.001 0.000 0.207 16 K C 2.603 179.043 176.600 -0.266 0.000 1.049 16 K CA 1.657 57.685 56.287 -0.432 0.000 0.931 16 K CB -0.176 32.198 32.500 -0.210 0.000 0.714 16 K HN 0.403 nan 8.250 nan 0.000 0.440 17 S N -0.225 115.414 115.700 -0.103 0.000 2.414 17 S HA -0.061 4.409 4.470 0.001 0.000 0.227 17 S C 2.007 176.565 174.600 -0.070 0.000 1.022 17 S CA 0.945 59.103 58.200 -0.070 0.000 0.958 17 S CB -0.221 62.962 63.200 -0.027 0.000 0.797 17 S HN 0.124 nan 8.310 nan 0.000 0.493 18 V N 2.568 122.452 119.914 -0.050 0.000 2.407 18 V HA -0.101 4.020 4.120 0.001 0.000 0.248 18 V C 3.187 179.169 176.094 -0.188 0.000 1.055 18 V CA 1.632 63.878 62.300 -0.089 0.000 1.049 18 V CB -1.544 30.265 31.823 -0.024 0.000 0.662 18 V HN 0.681 nan 8.190 nan 0.000 0.455 19 A N -0.205 122.531 122.820 -0.139 0.000 1.908 19 A HA -0.276 4.045 4.320 0.001 0.000 0.218 19 A C 2.163 179.679 177.584 -0.114 0.000 1.181 19 A CA 2.035 53.987 52.037 -0.142 0.000 0.627 19 A CB -0.506 18.404 19.000 -0.149 0.000 0.818 19 A HN 0.627 nan 8.150 nan 0.000 0.445 20 E N -0.411 119.718 120.200 -0.118 0.000 2.110 20 E HA -0.159 4.192 4.350 0.001 0.000 0.193 20 E C 1.839 178.413 176.600 -0.044 0.000 0.988 20 E CA 1.293 57.653 56.400 -0.066 0.000 0.804 20 E CB -0.289 29.372 29.700 -0.064 0.000 0.745 20 E HN 0.731 nan 8.360 nan 0.000 0.458 21 I N 0.686 121.219 120.570 -0.063 0.000 2.353 21 I HA -0.221 3.950 4.170 0.001 0.000 0.248 21 I C 2.228 178.322 176.117 -0.038 0.000 1.119 21 I CA 0.835 62.105 61.300 -0.050 0.000 1.417 21 I CB -0.150 37.815 38.000 -0.060 0.000 1.078 21 I HN 0.094 nan 8.210 nan 0.000 0.421 22 I N 0.232 120.766 120.570 -0.059 0.000 2.286 22 I HA -0.264 3.907 4.170 0.001 0.000 0.248 22 I C 2.794 179.006 176.117 0.158 0.000 1.115 22 I CA 1.061 62.375 61.300 0.024 0.000 1.392 22 I CB -0.458 37.514 38.000 -0.048 0.000 1.065 22 I HN 0.207 nan 8.210 nan 0.000 0.418 23 R N 1.132 121.685 120.500 0.088 0.000 2.073 23 R HA -0.179 4.162 4.340 0.001 0.000 0.234 23 R C 1.629 177.987 176.300 0.097 0.000 1.134 23 R CA 1.924 58.082 56.100 0.098 0.000 0.952 23 R CB -0.320 30.001 30.300 0.036 0.000 0.850 23 R HN 0.325 nan 8.270 nan 0.000 0.433 24 D N 0.144 120.573 120.400 0.048 0.000 2.219 24 D HA -0.130 4.511 4.640 0.001 0.000 0.205 24 D C 1.723 178.038 176.300 0.026 0.000 0.970 24 D CA 0.844 54.863 54.000 0.031 0.000 0.851 24 D CB -0.040 40.765 40.800 0.008 0.000 0.943 24 D HN 0.222 nan 8.370 nan 0.000 0.488 25 E N -0.276 119.933 120.200 0.016 0.000 2.107 25 E HA -0.057 4.294 4.350 0.001 0.000 0.191 25 E C 1.619 178.169 176.600 -0.083 0.000 0.982 25 E CA 0.557 56.926 56.400 -0.052 0.000 0.809 25 E CB -0.257 29.383 29.700 -0.099 0.000 0.756 25 E HN 0.187 nan 8.360 nan 0.000 0.459 26 F N -0.182 119.750 119.950 -0.030 0.000 2.293 26 F HA 0.240 4.768 4.527 0.002 0.000 0.297 26 F C 1.148 176.932 175.800 -0.026 0.000 1.089 26 F CA 1.381 59.361 58.000 -0.033 0.000 1.377 26 F CB 0.292 39.267 39.000 -0.041 0.000 1.051 26 F HN 0.110 nan 8.300 nan 0.000 0.511 27 G N 0.390 109.289 108.800 0.165 0.000 3.233 27 G HA2 -0.240 3.721 3.960 0.001 0.000 0.686 27 G HA3 -0.240 3.721 3.960 0.001 0.000 0.686 27 G C 0.086 175.033 174.900 0.078 0.000 1.153 27 G CA -0.164 44.993 45.100 0.095 0.000 0.853 27 G HN 0.245 nan 8.290 nan 0.000 0.582 28 N N 0.876 119.604 118.700 0.047 0.000 2.348 28 N HA -0.139 4.602 4.740 0.001 0.000 0.185 28 N C 1.959 177.482 175.510 0.022 0.000 1.019 28 N CA 2.163 55.230 53.050 0.028 0.000 0.880 28 N CB 0.105 38.603 38.487 0.018 0.000 0.965 28 N HN 0.664 nan 8.380 nan 0.000 0.437 29 D N -1.002 119.413 120.400 0.026 0.000 2.312 29 D HA -0.080 4.561 4.640 0.001 0.000 0.211 29 D C 1.598 177.909 176.300 0.018 0.000 0.964 29 D CA 0.575 54.588 54.000 0.021 0.000 0.877 29 D CB -0.184 40.629 40.800 0.021 0.000 0.924 29 D HN 0.238 nan 8.370 nan 0.000 0.515 30 V N 0.340 120.262 119.914 0.013 0.000 2.581 30 V HA 0.054 4.175 4.120 0.001 0.000 0.240 30 V C 1.131 177.177 176.094 -0.079 0.000 1.054 30 V CA 0.498 62.783 62.300 -0.024 0.000 1.076 30 V CB 0.788 32.609 31.823 -0.004 0.000 0.748 30 V HN 0.204 nan 8.190 nan 0.000 0.474 31 V N 1.473 121.333 119.914 -0.090 0.000 2.435 31 V HA 0.714 4.835 4.120 0.001 0.000 0.290 31 V C -0.225 175.844 176.094 -0.042 0.000 1.030 31 V CA 0.141 62.362 62.300 -0.132 0.000 0.881 31 V CB 1.557 33.250 31.823 -0.216 0.000 0.983 31 V HN 0.543 nan 8.190 nan 0.000 0.445 32 T N 5.686 120.225 114.554 -0.025 0.000 2.807 32 T HA 0.620 4.971 4.350 0.001 0.000 0.279 32 T C -0.671 174.008 174.700 -0.036 0.000 0.993 32 T CA -0.730 61.367 62.100 -0.006 0.000 0.970 32 T CB 1.277 70.181 68.868 0.061 0.000 0.950 32 T HN 0.607 nan 8.240 nan 0.000 0.441 33 L N 4.430 125.616 121.223 -0.063 0.000 2.416 33 L HA 0.354 4.695 4.340 0.001 0.000 0.272 33 L C 0.498 177.192 176.870 -0.293 0.000 1.161 33 L CA 0.367 55.202 54.840 -0.010 0.000 0.845 33 L CB -0.048 42.081 42.059 0.116 0.000 1.119 33 L HN 0.738 nan 8.230 nan 0.000 0.464 34 H N 2.297 121.148 119.070 -0.364 0.000 3.078 34 H HA 0.132 4.689 4.556 0.001 0.000 0.319 34 H C -0.981 173.863 175.328 -0.806 0.000 0.995 34 H CA -0.779 54.888 56.048 -0.636 0.000 1.417 34 H CB 1.712 30.683 29.762 -1.318 0.000 1.598 34 H HN 0.501 nan 8.280 nan 0.000 0.515 35 D N 3.701 123.673 120.400 -0.714 0.000 2.346 35 D HA -0.026 4.614 4.640 0.001 0.000 0.260 35 D C 1.552 177.562 176.300 -0.484 0.000 1.252 35 D CA 0.006 53.491 54.000 -0.857 0.000 0.895 35 D CB 1.286 41.825 40.800 -0.436 0.000 1.097 35 D HN 0.426 nan 8.370 nan 0.000 0.489 36 V N 2.304 121.906 119.914 -0.519 0.000 3.026 36 V HA -0.195 3.926 4.120 0.001 0.000 0.265 36 V C 2.030 177.939 176.094 -0.308 0.000 1.121 36 V CA 1.698 63.725 62.300 -0.455 0.000 1.142 36 V CB -0.971 30.288 31.823 -0.941 0.000 0.730 36 V HN 0.535 nan 8.190 nan 0.000 0.503 37 S N 1.253 116.805 115.700 -0.246 0.000 2.402 37 S HA -0.223 4.248 4.470 0.001 0.000 0.229 37 S C 1.773 176.301 174.600 -0.119 0.000 1.021 37 S CA 1.443 59.551 58.200 -0.153 0.000 0.974 37 S CB -0.598 62.533 63.200 -0.115 0.000 0.800 37 S HN 0.801 nan 8.310 nan 0.000 0.484 38 Q N 0.849 120.572 119.800 -0.127 0.000 2.247 38 Q HA 0.543 4.884 4.340 0.001 0.000 0.204 38 Q C 0.315 176.280 176.000 -0.058 0.000 0.872 38 Q CA 0.096 55.848 55.803 -0.085 0.000 0.951 38 Q CB 0.472 29.160 28.738 -0.084 0.000 1.099 38 Q HN 0.648 nan 8.270 nan 0.000 0.501 39 A N 1.285 124.065 122.820 -0.068 0.000 2.303 39 A HA 0.373 4.694 4.320 0.001 0.000 0.317 39 A C -0.370 177.207 177.584 -0.012 0.000 1.149 39 A CA -0.594 51.444 52.037 0.001 0.000 0.822 39 A CB 0.719 19.761 19.000 0.069 0.000 1.131 39 A HN 0.141 nan 8.150 nan 0.000 0.493 40 E N 0.709 120.923 120.200 0.022 0.000 2.319 40 E HA 0.217 4.567 4.350 0.001 0.000 0.268 40 E C 0.550 177.145 176.600 -0.009 0.000 1.050 40 E CA -0.578 55.823 56.400 0.001 0.000 0.878 40 E CB 1.684 31.387 29.700 0.005 0.000 1.066 40 E HN 0.357 nan 8.360 nan 0.000 0.406 41 V N 2.358 122.253 119.914 -0.031 0.000 2.809 41 V HA -0.183 3.938 4.120 0.001 0.000 0.256 41 V C 2.059 178.103 176.094 -0.083 0.000 1.080 41 V CA 2.355 64.626 62.300 -0.048 0.000 1.102 41 V CB -0.450 31.365 31.823 -0.014 0.000 0.705 41 V HN 0.918 nan 8.190 nan 0.000 0.475 42 T N -3.637 110.876 114.554 -0.067 0.000 3.072 42 T HA -0.118 4.233 4.350 0.001 0.000 0.266 42 T C 1.383 176.046 174.700 -0.062 0.000 1.127 42 T CA 0.998 63.047 62.100 -0.085 0.000 1.107 42 T CB -0.410 68.419 68.868 -0.065 0.000 0.910 42 T HN 0.433 nan 8.240 nan 0.000 0.513 43 D N 1.747 122.143 120.400 -0.008 0.000 2.178 43 D HA 0.006 4.647 4.640 0.001 0.000 0.201 43 D C 1.991 178.325 176.300 0.057 0.000 0.980 43 D CA 0.632 54.686 54.000 0.091 0.000 0.842 43 D CB -0.333 40.621 40.800 0.257 0.000 0.948 43 D HN 0.405 nan 8.370 nan 0.000 0.472 44 L N 0.638 121.734 121.223 -0.212 0.000 2.127 44 L HA -0.194 4.147 4.340 0.001 0.000 0.211 44 L C 1.708 178.507 176.870 -0.118 0.000 1.089 44 L CA 1.069 55.711 54.840 -0.331 0.000 0.757 44 L CB -0.598 41.274 42.059 -0.312 0.000 0.899 44 L HN 0.054 nan 8.230 nan 0.000 0.434 45 N N -0.331 118.276 118.700 -0.155 0.000 2.519 45 N HA -0.170 4.571 4.740 0.001 0.000 0.186 45 N C 0.801 176.239 175.510 -0.120 0.000 1.062 45 N CA 0.565 53.523 53.050 -0.153 0.000 0.910 45 N CB -0.051 38.342 38.487 -0.157 0.000 0.958 45 N HN 0.306 nan 8.380 nan 0.000 0.445 46 D N -0.671 119.663 120.400 -0.110 0.000 2.349 46 D HA 0.022 4.663 4.640 0.001 0.000 0.224 46 D C -0.645 175.315 176.300 -0.566 0.000 1.029 46 D CA 0.759 54.563 54.000 -0.327 0.000 0.879 46 D CB 0.224 40.775 40.800 -0.415 0.000 0.906 46 D HN 0.267 nan 8.370 nan 0.000 0.528 47 Y N -0.593 119.674 120.300 -0.055 0.000 2.534 47 Y HA 0.253 4.804 4.550 0.001 0.000 0.345 47 Y C 0.994 176.800 175.900 -0.158 0.000 1.031 47 Y CA -0.885 57.175 58.100 -0.066 0.000 1.022 47 Y CB 1.553 40.018 38.460 0.008 0.000 1.292 47 Y HN -0.392 nan 8.280 nan 0.000 0.459 48 Q N 0.767 120.472 119.800 -0.160 0.000 2.396 48 Q HA 0.150 4.491 4.340 0.001 0.000 0.209 48 Q C -1.073 174.529 176.000 -0.664 0.000 0.906 48 Q CA 0.582 56.088 55.803 -0.496 0.000 0.927 48 Q CB 0.594 28.854 28.738 -0.798 0.000 1.069 48 Q HN 0.632 nan 8.270 nan 0.000 0.523 49 Y N -0.024 120.297 120.300 0.034 0.000 2.338 49 Y HA 0.570 5.122 4.550 0.002 0.000 0.333 49 Y C -0.295 175.521 175.900 -0.140 0.000 0.968 49 Y CA -0.671 57.356 58.100 -0.122 0.000 1.123 49 Y CB 1.413 39.555 38.460 -0.530 0.000 1.165 49 Y HN -0.216 nan 8.280 nan 0.000 0.452 50 L N 4.715 126.004 121.223 0.110 0.000 2.401 50 L HA 0.653 4.994 4.340 0.001 0.000 0.266 50 L C -0.996 175.947 176.870 0.121 0.000 0.991 50 L CA -0.824 54.055 54.840 0.064 0.000 0.818 50 L CB 2.708 44.805 42.059 0.063 0.000 1.321 50 L HN 0.572 nan 8.230 nan 0.000 0.413 51 I N 3.936 124.583 120.570 0.128 0.000 2.418 51 I HA 0.373 4.544 4.170 0.001 0.000 0.287 51 I C -0.713 175.537 176.117 0.222 0.000 1.008 51 I CA -0.669 60.758 61.300 0.212 0.000 1.104 51 I CB 2.043 40.234 38.000 0.318 0.000 1.264 51 I HN 0.281 nan 8.210 nan 0.000 0.438 52 I N 5.184 125.741 120.570 -0.021 0.000 2.321 52 I HA 0.435 4.605 4.170 0.001 0.000 0.291 52 I C 0.656 176.647 176.117 -0.210 0.000 0.998 52 I CA -0.347 60.906 61.300 -0.079 0.000 1.227 52 I CB 1.062 38.789 38.000 -0.455 0.000 1.368 52 I HN 0.610 nan 8.210 nan 0.000 0.466 53 G N 4.975 113.656 108.800 -0.198 0.000 2.557 53 G HA2 0.538 4.499 3.960 0.001 0.000 0.310 53 G HA3 0.538 4.499 3.960 0.001 0.000 0.310 53 G C -1.350 173.382 174.900 -0.281 0.000 1.328 53 G CA -0.322 44.235 45.100 -0.905 0.000 0.945 53 G HN 0.676 nan 8.290 nan 0.000 0.494 54 C N 5.078 124.140 119.300 -0.396 0.000 2.871 54 C HA 0.738 5.199 4.460 0.001 0.000 0.378 54 C C -2.583 172.315 174.990 -0.153 0.000 1.052 54 C CA -1.211 57.723 59.018 -0.140 0.000 1.250 54 C CB 2.156 29.720 27.740 -0.294 0.000 1.689 54 C HN 0.626 nan 8.230 nan 0.000 0.506 55 P HA 0.402 nan 4.420 nan 0.000 0.281 55 P C -0.833 176.428 177.300 -0.065 0.000 1.264 55 P CA 0.050 63.112 63.100 -0.063 0.000 0.824 55 P CB 0.995 32.728 31.700 0.055 0.000 1.092 56 T N 1.241 115.654 114.554 -0.235 0.000 2.799 56 T HA 0.361 4.711 4.350 0.001 0.000 0.286 56 T C -0.541 173.918 174.700 -0.402 0.000 0.973 56 T CA 0.012 61.979 62.100 -0.221 0.000 1.035 56 T CB 0.418 69.140 68.868 -0.242 0.000 0.932 56 T HN 0.382 nan 8.240 nan 0.000 0.469 57 W N 1.571 122.779 121.300 -0.154 0.000 2.958 57 W HA 0.384 5.045 4.660 0.001 0.000 0.339 57 W C 0.251 176.679 176.519 -0.152 0.000 1.174 57 W CA -1.081 56.171 57.345 -0.156 0.000 1.064 57 W CB 0.798 30.208 29.460 -0.084 0.000 1.471 57 W HN 0.570 nan 8.180 nan 0.000 0.599 58 N N 1.999 120.823 118.700 0.206 0.000 2.447 58 N HA 0.084 4.825 4.740 0.001 0.000 0.263 58 N C -0.827 174.743 175.510 0.100 0.000 1.226 58 N CA 0.510 53.626 53.050 0.111 0.000 0.906 58 N CB 0.680 39.264 38.487 0.161 0.000 1.060 58 N HN 0.333 nan 8.380 nan 0.000 0.468 59 I N 0.754 121.361 120.570 0.062 0.000 2.354 59 I HA 0.232 4.403 4.170 0.001 0.000 0.286 59 I C 1.115 177.246 176.117 0.023 0.000 1.007 59 I CA -0.777 60.553 61.300 0.051 0.000 1.167 59 I CB 1.378 39.418 38.000 0.067 0.000 1.320 59 I HN 0.791 nan 8.210 nan 0.000 0.458 60 G N 4.776 113.569 108.800 -0.010 0.000 2.321 60 G HA2 -0.249 3.712 3.960 0.001 0.000 0.287 60 G HA3 -0.249 3.712 3.960 0.001 0.000 0.287 60 G C 0.195 175.071 174.900 -0.040 0.000 1.018 60 G CA 0.199 45.282 45.100 -0.029 0.000 0.855 60 G HN 0.532 nan 8.290 nan 0.000 0.507 61 K N -0.689 119.700 120.400 -0.017 0.000 2.118 61 K HA 0.528 4.849 4.320 0.001 0.000 0.254 61 K C 0.565 177.164 176.600 -0.002 0.000 0.961 61 K CA -1.270 55.008 56.287 -0.015 0.000 0.876 61 K CB 1.472 33.987 32.500 0.026 0.000 1.077 61 K HN 0.026 nan 8.250 nan 0.000 0.440 62 L N 2.415 123.614 121.223 -0.041 0.000 2.559 62 L HA -0.083 4.258 4.340 0.001 0.000 0.282 62 L C 1.119 178.064 176.870 0.125 0.000 1.232 62 L CA 0.831 55.676 54.840 0.010 0.000 0.885 62 L CB -0.214 41.833 42.059 -0.020 0.000 1.131 62 L HN 0.518 nan 8.230 nan 0.000 0.498 63 Q N 1.847 121.778 119.800 0.219 0.000 2.326 63 Q HA -0.095 4.246 4.340 0.001 0.000 0.314 63 Q C 1.272 177.347 176.000 0.125 0.000 1.091 63 Q CA 0.868 56.804 55.803 0.222 0.000 0.974 63 Q CB 0.844 29.758 28.738 0.294 0.000 1.220 63 Q HN 0.870 nan 8.270 nan 0.000 0.398 64 S N 3.226 118.929 115.700 0.004 0.000 2.383 64 S HA -0.195 4.276 4.470 0.001 0.000 0.229 64 S C 0.964 175.578 174.600 0.025 0.000 1.030 64 S CA 1.678 59.877 58.200 -0.001 0.000 1.002 64 S CB -0.048 63.111 63.200 -0.069 0.000 0.829 64 S HN 0.731 nan 8.310 nan 0.000 0.467 65 D N 0.355 120.757 120.400 0.004 0.000 2.117 65 D HA -0.085 4.556 4.640 0.001 0.000 0.197 65 D C 1.558 177.852 176.300 -0.009 0.000 0.987 65 D CA 1.116 55.090 54.000 -0.042 0.000 0.829 65 D CB -0.364 40.365 40.800 -0.118 0.000 0.961 65 D HN 0.605 nan 8.370 nan 0.000 0.460 66 W N 1.518 122.834 121.300 0.026 0.000 2.381 66 W HA -0.141 4.519 4.660 0.001 0.000 0.301 66 W C 2.579 179.143 176.519 0.075 0.000 1.205 66 W CA 0.829 58.206 57.345 0.053 0.000 1.285 66 W CB -0.001 29.487 29.460 0.046 0.000 1.133 66 W HN -0.007 nan 8.180 nan 0.000 0.521 67 E N 0.122 120.504 120.200 0.302 0.000 2.114 67 E HA -0.215 4.135 4.350 0.001 0.000 0.199 67 E C 2.303 179.022 176.600 0.197 0.000 1.008 67 E CA 2.326 58.838 56.400 0.187 0.000 0.810 67 E CB -0.897 28.859 29.700 0.092 0.000 0.739 67 E HN 0.163 nan 8.360 nan 0.000 0.456 68 G N 0.255 109.137 108.800 0.138 0.000 2.446 68 G HA2 -0.250 3.711 3.960 0.001 0.000 0.217 68 G HA3 -0.250 3.711 3.960 0.001 0.000 0.217 68 G C 1.427 176.403 174.900 0.127 0.000 1.168 68 G CA 1.067 46.226 45.100 0.098 0.000 0.771 68 G HN 0.283 nan 8.290 nan 0.000 0.551 69 L N -0.692 120.622 121.223 0.151 0.000 2.217 69 L HA 0.100 4.441 4.340 0.001 0.000 0.211 69 L C 2.351 179.386 176.870 0.273 0.000 1.107 69 L CA 0.726 55.666 54.840 0.165 0.000 0.783 69 L CB -0.809 41.305 42.059 0.091 0.000 0.919 69 L HN 0.374 nan 8.230 nan 0.000 0.442 70 Y N 0.548 120.983 120.300 0.226 0.000 2.151 70 Y HA -0.357 4.193 4.550 0.001 0.000 0.284 70 Y C 2.773 178.745 175.900 0.119 0.000 1.166 70 Y CA 1.792 60.002 58.100 0.184 0.000 1.163 70 Y CB -0.373 38.168 38.460 0.134 0.000 0.974 70 Y HN 0.340 nan 8.280 nan 0.000 0.511 71 S N -0.320 115.456 115.700 0.128 0.000 2.383 71 S HA -0.242 4.229 4.470 0.001 0.000 0.229 71 S C 1.547 176.128 174.600 -0.031 0.000 1.030 71 S CA 1.656 59.870 58.200 0.024 0.000 1.002 71 S CB -0.576 62.679 63.200 0.091 0.000 0.829 71 S HN 0.676 nan 8.310 nan 0.000 0.467 72 E N 0.873 121.078 120.200 0.009 0.000 2.502 72 E HA 0.234 4.585 4.350 0.001 0.000 0.194 72 E C 1.410 178.011 176.600 0.001 0.000 1.062 72 E CA -0.091 56.310 56.400 0.002 0.000 0.867 72 E CB -0.250 29.459 29.700 0.015 0.000 0.888 72 E HN 0.514 nan 8.360 nan 0.000 0.510 73 L N 0.967 122.181 121.223 -0.014 0.000 2.291 73 L HA -0.137 4.204 4.340 0.001 0.000 0.214 73 L C 1.432 178.336 176.870 0.057 0.000 1.120 73 L CA 0.651 55.532 54.840 0.068 0.000 0.799 73 L CB -0.095 41.987 42.059 0.039 0.000 0.925 73 L HN 0.093 nan 8.230 nan 0.000 0.446 74 D N 0.087 120.471 120.400 -0.027 0.000 2.350 74 D HA -0.135 4.506 4.640 0.001 0.000 0.216 74 D C 0.956 177.242 176.300 -0.022 0.000 0.968 74 D CA 0.918 54.906 54.000 -0.019 0.000 0.894 74 D CB 0.029 40.806 40.800 -0.040 0.000 0.909 74 D HN 0.348 nan 8.370 nan 0.000 0.520 75 D N 0.075 120.455 120.400 -0.033 0.000 2.349 75 D HA 0.028 4.668 4.640 0.001 0.000 0.214 75 D C 0.332 176.572 176.300 -0.101 0.000 1.063 75 D CA 0.075 54.042 54.000 -0.054 0.000 0.847 75 D CB 1.078 41.851 40.800 -0.045 0.000 0.933 75 D HN 0.025 nan 8.370 nan 0.000 0.513 76 V N 0.439 120.269 119.914 -0.141 0.000 2.735 76 V HA 0.440 4.561 4.120 0.001 0.000 0.310 76 V C -1.779 174.080 176.094 -0.392 0.000 1.061 76 V CA -0.933 61.171 62.300 -0.326 0.000 0.913 76 V CB 2.739 34.270 31.823 -0.488 0.000 1.005 76 V HN -0.192 nan 8.190 nan 0.000 0.428 77 D N 4.194 124.351 120.400 -0.404 0.000 2.303 77 D HA 0.399 5.040 4.640 0.001 0.000 0.236 77 D C -0.151 175.961 176.300 -0.314 0.000 1.068 77 D CA -0.229 53.629 54.000 -0.236 0.000 0.830 77 D CB 1.198 41.919 40.800 -0.131 0.000 1.109 77 D HN 0.424 nan 8.370 nan 0.000 0.496 78 F N 1.515 121.452 119.950 -0.023 0.000 2.664 78 F HA 0.287 4.814 4.527 0.001 0.000 0.303 78 F C 0.663 176.458 175.800 -0.008 0.000 1.092 78 F CA -0.658 57.331 58.000 -0.018 0.000 1.305 78 F CB -0.400 38.597 39.000 -0.005 0.000 1.054 78 F HN 0.203 nan 8.300 nan 0.000 0.565 79 N N 0.409 119.178 118.700 0.115 0.000 2.412 79 N HA 0.301 5.042 4.740 0.001 0.000 0.258 79 N C 1.233 176.773 175.510 0.050 0.000 1.236 79 N CA 1.399 54.495 53.050 0.077 0.000 0.882 79 N CB 0.408 38.921 38.487 0.044 0.000 1.066 79 N HN 0.368 nan 8.380 nan 0.000 0.465 80 G N 1.213 110.047 108.800 0.058 0.000 2.284 80 G HA2 -0.314 3.647 3.960 0.001 0.000 0.247 80 G HA3 -0.314 3.647 3.960 0.001 0.000 0.247 80 G C -0.126 174.795 174.900 0.035 0.000 1.012 80 G CA -0.093 45.030 45.100 0.039 0.000 0.618 80 G HN 0.523 nan 8.290 nan 0.000 0.521 81 K N 0.421 120.855 120.400 0.057 0.000 2.218 81 K HA 0.570 4.890 4.320 0.001 0.000 0.276 81 K C -0.383 176.302 176.600 0.143 0.000 1.022 81 K CA -0.678 55.643 56.287 0.056 0.000 0.946 81 K CB 1.355 33.921 32.500 0.110 0.000 1.000 81 K HN 0.043 nan 8.250 nan 0.000 0.468 82 L N 2.895 124.253 121.223 0.225 0.000 2.289 82 L HA 0.322 4.663 4.340 0.001 0.000 0.285 82 L C -0.497 176.605 176.870 0.388 0.000 1.049 82 L CA -0.416 54.635 54.840 0.352 0.000 0.804 82 L CB 1.524 43.933 42.059 0.582 0.000 1.195 82 L HN 0.326 nan 8.230 nan 0.000 0.428 83 V N 2.335 122.381 119.914 0.219 0.000 2.577 83 V HA 0.866 4.987 4.120 0.001 0.000 0.303 83 V C -0.046 176.047 176.094 -0.001 0.000 1.042 83 V CA -0.869 61.484 62.300 0.088 0.000 0.872 83 V CB 1.487 33.269 31.823 -0.068 0.000 0.998 83 V HN 0.857 nan 8.190 nan 0.000 0.423 84 A N 3.891 126.696 122.820 -0.026 0.000 2.311 84 A HA 0.969 5.290 4.320 0.001 0.000 0.334 84 A C -1.604 175.935 177.584 -0.075 0.000 1.139 84 A CA -0.502 51.581 52.037 0.078 0.000 0.830 84 A CB 1.204 20.291 19.000 0.145 0.000 1.234 84 A HN 0.751 nan 8.150 nan 0.000 0.483 85 Y N -0.042 120.459 120.300 0.335 0.000 2.442 85 Y HA 0.583 5.134 4.550 0.001 0.000 0.344 85 Y C -0.523 175.436 175.900 0.098 0.000 0.976 85 Y CA -0.713 57.468 58.100 0.136 0.000 1.040 85 Y CB 2.005 40.417 38.460 -0.080 0.000 1.228 85 Y HN 0.738 nan 8.280 nan 0.000 0.451 86 F N -0.113 119.814 119.950 -0.039 0.000 2.599 86 F HA 1.039 5.568 4.527 0.002 0.000 0.311 86 F C -0.478 175.180 175.800 -0.238 0.000 1.076 86 F CA -1.254 56.539 58.000 -0.345 0.000 0.937 86 F CB 1.779 40.476 39.000 -0.505 0.000 1.282 86 F HN 0.607 nan 8.300 nan 0.000 0.460 87 G N 0.181 108.790 108.800 -0.318 0.000 2.694 87 G HA2 0.614 4.575 3.960 0.001 0.000 0.290 87 G HA3 0.614 4.575 3.960 0.001 0.000 0.290 87 G C -1.560 173.219 174.900 -0.202 0.000 1.386 87 G CA -0.624 44.273 45.100 -0.339 0.000 0.872 87 G HN 1.002 nan 8.290 nan 0.000 0.475 88 T N -2.448 112.018 114.554 -0.146 0.000 2.940 88 T HA 0.874 5.225 4.350 0.001 0.000 0.288 88 T C 0.210 174.815 174.700 -0.158 0.000 1.033 88 T CA -0.161 61.881 62.100 -0.096 0.000 1.033 88 T CB 2.074 70.942 68.868 -0.002 0.000 1.079 88 T HN 1.776 nan 8.240 nan 0.000 0.496 89 G N 0.037 108.801 108.800 -0.059 0.000 2.576 89 G HA2 0.488 4.449 3.960 0.001 0.000 0.290 89 G HA3 0.488 4.449 3.960 0.001 0.000 0.290 89 G C -2.174 172.870 174.900 0.241 0.000 1.442 89 G CA -0.744 44.366 45.100 0.016 0.000 0.792 89 G HN 0.790 nan 8.290 nan 0.000 0.491 90 D N -0.032 120.529 120.400 0.268 0.000 2.420 90 D HA 0.193 4.834 4.640 0.001 0.000 0.255 90 D C 1.397 177.773 176.300 0.126 0.000 1.185 90 D CA -0.563 53.554 54.000 0.195 0.000 0.904 90 D CB 1.364 42.282 40.800 0.197 0.000 1.102 90 D HN 0.499 nan 8.370 nan 0.000 0.534 91 Q N 2.855 122.478 119.800 -0.295 0.000 2.297 91 Q HA -0.098 4.243 4.340 0.001 0.000 0.204 91 Q C 0.884 176.748 176.000 -0.226 0.000 0.962 91 Q CA 0.573 55.960 55.803 -0.693 0.000 0.879 91 Q CB 0.223 28.166 28.738 -1.325 0.000 0.947 91 Q HN 0.361 nan 8.270 nan 0.000 0.462 92 I N 1.505 121.994 120.570 -0.134 0.000 2.277 92 I HA -0.030 4.140 4.170 0.001 0.000 0.243 92 I C 2.404 178.443 176.117 -0.129 0.000 1.094 92 I CA 1.558 62.800 61.300 -0.097 0.000 1.393 92 I CB -1.556 36.401 38.000 -0.072 0.000 1.078 92 I HN 0.358 nan 8.210 nan 0.000 0.417 93 G N -0.874 107.819 108.800 -0.179 0.000 2.551 93 G HA2 -0.157 3.803 3.960 0.001 0.000 0.216 93 G HA3 -0.157 3.803 3.960 0.001 0.000 0.216 93 G C 0.456 174.862 174.900 -0.824 0.000 1.137 93 G CA 0.197 45.010 45.100 -0.478 0.000 0.798 93 G HN 0.401 nan 8.290 nan 0.000 0.536 94 Y N -0.223 120.074 120.300 -0.005 0.000 2.517 94 Y HA 0.548 5.099 4.550 0.001 0.000 0.330 94 Y C 1.551 177.501 175.900 0.083 0.000 0.917 94 Y CA -0.713 57.406 58.100 0.032 0.000 1.131 94 Y CB 0.497 38.970 38.460 0.022 0.000 1.175 94 Y HN 0.109 nan 8.280 nan 0.000 0.620 95 A N -0.454 122.433 122.820 0.113 0.000 2.070 95 A HA -0.138 4.183 4.320 0.001 0.000 0.220 95 A C 1.645 179.376 177.584 0.245 0.000 1.159 95 A CA 1.834 53.970 52.037 0.164 0.000 0.656 95 A CB -0.106 18.941 19.000 0.078 0.000 0.800 95 A HN 0.444 nan 8.150 nan 0.000 0.453 96 D N -0.747 119.765 120.400 0.188 0.000 2.348 96 D HA 0.006 4.647 4.640 0.001 0.000 0.211 96 D C 0.025 176.439 176.300 0.190 0.000 0.998 96 D CA 0.629 54.734 54.000 0.175 0.000 0.873 96 D CB -0.104 40.764 40.800 0.113 0.000 0.925 96 D HN 0.580 nan 8.370 nan 0.000 0.524 97 N N -0.231 118.600 118.700 0.220 0.000 2.451 97 N HA 0.065 4.806 4.740 0.001 0.000 0.271 97 N C -0.695 174.909 175.510 0.155 0.000 1.410 97 N CA -0.372 52.771 53.050 0.155 0.000 0.884 97 N CB 0.507 39.063 38.487 0.115 0.000 1.332 97 N HN -0.089 nan 8.380 nan 0.000 0.498 98 F N 2.743 122.704 119.950 0.018 0.000 2.502 98 F HA 0.110 4.638 4.527 0.001 0.000 0.371 98 F C 0.767 176.439 175.800 -0.213 0.000 1.083 98 F CA 0.112 58.047 58.000 -0.110 0.000 1.174 98 F CB 0.254 39.147 39.000 -0.178 0.000 1.096 98 F HN 0.191 nan 8.300 nan 0.000 0.545 99 Q N 3.312 122.736 119.800 -0.627 0.000 2.494 99 Q HA -0.286 4.055 4.340 0.001 0.000 0.272 99 Q C 0.806 176.581 176.000 -0.374 0.000 1.145 99 Q CA 1.116 56.507 55.803 -0.687 0.000 0.943 99 Q CB -1.674 26.380 28.738 -1.140 0.000 1.338 99 Q HN 0.763 nan 8.270 nan 0.000 0.492 100 D N 0.157 120.420 120.400 -0.227 0.000 2.123 100 D HA -0.122 4.519 4.640 0.001 0.000 0.196 100 D C 1.796 177.981 176.300 -0.192 0.000 0.992 100 D CA 1.702 55.609 54.000 -0.154 0.000 0.833 100 D CB -0.143 40.600 40.800 -0.096 0.000 0.954 100 D HN 0.528 nan 8.370 nan 0.000 0.455 101 A N 1.242 123.933 122.820 -0.214 0.000 1.884 101 A HA -0.239 4.082 4.320 0.001 0.000 0.219 101 A C 2.363 179.785 177.584 -0.270 0.000 1.197 101 A CA 2.262 54.164 52.037 -0.226 0.000 0.637 101 A CB -1.127 17.756 19.000 -0.196 0.000 0.827 101 A HN 0.466 nan 8.150 nan 0.000 0.450 102 I N -2.302 118.092 120.570 -0.292 0.000 2.394 102 I HA 0.005 4.176 4.170 0.001 0.000 0.251 102 I C 2.210 178.122 176.117 -0.340 0.000 1.136 102 I CA 1.440 62.569 61.300 -0.284 0.000 1.425 102 I CB -0.966 36.885 38.000 -0.247 0.000 1.079 102 I HN 0.165 nan 8.210 nan 0.000 0.425 103 G N 1.942 110.578 108.800 -0.273 0.000 2.404 103 G HA2 -0.133 3.828 3.960 0.001 0.000 0.215 103 G HA3 -0.133 3.828 3.960 0.001 0.000 0.215 103 G C 1.674 176.453 174.900 -0.201 0.000 1.174 103 G CA 1.018 45.981 45.100 -0.227 0.000 0.780 103 G HN 0.448 nan 8.290 nan 0.000 0.537 104 I N 0.054 120.515 120.570 -0.182 0.000 2.163 104 I HA -0.149 4.022 4.170 0.001 0.000 0.243 104 I C 2.570 178.632 176.117 -0.091 0.000 1.085 104 I CA 0.517 61.728 61.300 -0.149 0.000 1.347 104 I CB -0.107 37.756 38.000 -0.229 0.000 1.044 104 I HN 0.080 nan 8.210 nan 0.000 0.408 105 L N 0.154 121.276 121.223 -0.169 0.000 2.027 105 L HA -0.187 4.153 4.340 0.001 0.000 0.206 105 L C 2.529 179.315 176.870 -0.140 0.000 1.074 105 L CA 1.734 56.495 54.840 -0.133 0.000 0.745 105 L CB -1.396 40.478 42.059 -0.307 0.000 0.898 105 L HN 0.294 nan 8.230 nan 0.000 0.433 106 E N 0.032 120.001 120.200 -0.385 0.000 2.058 106 E HA -0.283 4.068 4.350 0.001 0.000 0.194 106 E C 2.034 178.479 176.600 -0.257 0.000 0.997 106 E CA 1.532 57.564 56.400 -0.613 0.000 0.801 106 E CB 0.079 29.100 29.700 -1.132 0.000 0.746 106 E HN 0.556 nan 8.360 nan 0.000 0.450 107 E N 0.524 120.621 120.200 -0.172 0.000 2.048 107 E HA -0.290 4.060 4.350 0.001 0.000 0.202 107 E C 2.165 178.741 176.600 -0.039 0.000 1.021 107 E CA 2.131 58.487 56.400 -0.073 0.000 0.825 107 E CB -0.106 29.573 29.700 -0.035 0.000 0.756 107 E HN 0.008 nan 8.360 nan 0.000 0.454 108 K N 0.517 120.910 120.400 -0.012 0.000 1.985 108 K HA -0.135 4.186 4.320 0.001 0.000 0.210 108 K C 2.092 178.639 176.600 -0.090 0.000 1.047 108 K CA 1.767 58.034 56.287 -0.034 0.000 0.932 108 K CB -0.368 32.108 32.500 -0.039 0.000 0.716 108 K HN 0.208 nan 8.250 nan 0.000 0.439 109 I N 1.004 121.467 120.570 -0.178 0.000 2.226 109 I HA -0.294 3.877 4.170 0.001 0.000 0.245 109 I C 2.219 178.209 176.117 -0.212 0.000 1.100 109 I CA 1.629 62.682 61.300 -0.411 0.000 1.374 109 I CB -0.374 37.254 38.000 -0.621 0.000 1.057 109 I HN 0.354 nan 8.210 nan 0.000 0.413 110 S N -0.220 115.423 115.700 -0.096 0.000 2.453 110 S HA -0.226 4.245 4.470 0.001 0.000 0.231 110 S C 1.921 176.528 174.600 0.013 0.000 1.005 110 S CA 0.803 58.992 58.200 -0.019 0.000 0.949 110 S CB -0.355 62.840 63.200 -0.008 0.000 0.774 110 S HN 0.533 nan 8.310 nan 0.000 0.510 111 Q N 0.840 120.641 119.800 0.002 0.000 2.187 111 Q HA 0.099 4.439 4.340 0.001 0.000 0.199 111 Q C 1.555 177.584 176.000 0.050 0.000 0.957 111 Q CA 0.541 56.357 55.803 0.021 0.000 0.857 111 Q CB 0.077 28.820 28.738 0.008 0.000 0.929 111 Q HN 0.387 nan 8.270 nan 0.000 0.453 112 R N -1.039 119.511 120.500 0.083 0.000 2.391 112 R HA 0.115 4.456 4.340 0.001 0.000 0.249 112 R C 0.560 177.003 176.300 0.239 0.000 0.957 112 R CA 0.731 56.935 56.100 0.174 0.000 1.093 112 R CB 0.994 31.472 30.300 0.297 0.000 1.156 112 R HN 0.484 nan 8.270 nan 0.000 0.526 113 G N -0.470 108.427 108.800 0.163 0.000 2.284 113 G HA2 -0.211 3.750 3.960 0.001 0.000 0.201 113 G HA3 -0.211 3.750 3.960 0.001 0.000 0.201 113 G C 0.500 175.492 174.900 0.154 0.000 0.998 113 G CA -0.386 44.807 45.100 0.156 0.000 0.651 113 G HN 0.479 nan 8.290 nan 0.000 0.489 114 G N 0.649 109.534 108.800 0.143 0.000 2.365 114 G HA2 0.424 4.385 3.960 0.001 0.000 0.249 114 G HA3 0.424 4.385 3.960 0.001 0.000 0.249 114 G C 0.002 174.960 174.900 0.096 0.000 1.288 114 G CA 0.565 45.725 45.100 0.101 0.000 0.887 114 G HN 0.541 nan 8.290 nan 0.000 0.524 115 K N 2.157 122.628 120.400 0.118 0.000 2.253 115 K HA 0.275 4.596 4.320 0.001 0.000 0.277 115 K C 0.059 176.734 176.600 0.125 0.000 1.053 115 K CA -0.451 55.909 56.287 0.121 0.000 0.892 115 K CB 0.454 33.028 32.500 0.123 0.000 1.102 115 K HN 0.379 nan 8.250 nan 0.000 0.469 116 T N 3.641 118.268 114.554 0.121 0.000 2.834 116 T HA 0.178 4.529 4.350 0.001 0.000 0.298 116 T C -0.142 174.567 174.700 0.014 0.000 0.966 116 T CA -0.541 61.595 62.100 0.061 0.000 1.141 116 T CB 0.478 69.303 68.868 -0.070 0.000 0.905 116 T HN 0.463 nan 8.240 nan 0.000 0.535 117 V N 0.129 120.009 119.914 -0.057 0.000 2.914 117 V HA 0.971 5.092 4.120 0.001 0.000 0.314 117 V C 0.687 176.721 176.094 -0.100 0.000 1.084 117 V CA -0.367 61.876 62.300 -0.094 0.000 0.963 117 V CB 1.251 32.919 31.823 -0.258 0.000 1.025 117 V HN 1.081 nan 8.190 nan 0.000 0.432 118 G N 0.780 109.589 108.800 0.016 0.000 2.130 118 G HA2 -0.220 3.740 3.960 0.001 0.000 0.216 118 G HA3 -0.220 3.740 3.960 0.001 0.000 0.216 118 G C -0.306 174.902 174.900 0.513 0.000 0.999 118 G CA 0.075 45.315 45.100 0.233 0.000 0.686 118 G HN 1.188 nan 8.290 nan 0.000 0.515 119 Y N -0.487 120.037 120.300 0.374 0.000 2.811 119 Y HA 0.312 4.863 4.550 0.001 0.000 0.334 119 Y C 1.067 177.270 175.900 0.504 0.000 1.247 119 Y CA 0.513 58.832 58.100 0.366 0.000 1.526 119 Y CB 0.467 39.056 38.460 0.215 0.000 1.284 119 Y HN 0.335 nan 8.280 nan 0.000 0.586 120 W N 2.824 124.352 121.300 0.380 0.000 2.761 120 W HA 0.395 5.056 4.660 0.001 0.000 0.340 120 W C -0.405 176.297 176.519 0.304 0.000 1.072 120 W CA -1.092 56.441 57.345 0.315 0.000 1.215 120 W CB 2.034 31.622 29.460 0.214 0.000 1.420 120 W HN 0.435 nan 8.180 nan 0.000 0.519 121 S N 0.953 116.441 115.700 -0.353 0.000 2.572 121 S HA 0.019 4.490 4.470 0.001 0.000 0.279 121 S C 1.316 175.957 174.600 0.068 0.000 1.341 121 S CA 0.650 58.731 58.200 -0.197 0.000 1.043 121 S CB 1.189 64.207 63.200 -0.304 0.000 0.887 121 S HN 0.524 nan 8.310 nan 0.000 0.516 122 T N 0.604 115.191 114.554 0.055 0.000 3.100 122 T HA 0.124 4.475 4.350 0.001 0.000 0.253 122 T C -0.018 174.943 174.700 0.434 0.000 1.118 122 T CA -0.183 62.041 62.100 0.206 0.000 1.058 122 T CB -0.332 68.491 68.868 -0.075 0.000 0.953 122 T HN 0.528 nan 8.240 nan 0.000 0.515 123 D N 2.209 122.735 120.400 0.208 0.000 2.451 123 D HA 0.392 5.033 4.640 0.001 0.000 0.254 123 D C 1.426 177.825 176.300 0.166 0.000 1.204 123 D CA 1.569 55.651 54.000 0.137 0.000 0.896 123 D CB 0.306 41.118 40.800 0.020 0.000 1.136 123 D HN 0.547 nan 8.370 nan 0.000 0.499 124 G N 1.670 110.537 108.800 0.111 0.000 2.192 124 G HA2 -0.202 3.759 3.960 0.001 0.000 0.193 124 G HA3 -0.202 3.759 3.960 0.001 0.000 0.193 124 G C -0.301 174.471 174.900 -0.213 0.000 0.999 124 G CA -0.479 44.572 45.100 -0.082 0.000 0.659 124 G HN 0.445 nan 8.290 nan 0.000 0.503 125 Y N -0.020 120.438 120.300 0.264 0.000 2.570 125 Y HA 0.711 5.262 4.550 0.002 0.000 0.345 125 Y C -0.540 175.524 175.900 0.273 0.000 1.014 125 Y CA -1.162 57.140 58.100 0.337 0.000 1.063 125 Y CB 2.073 40.924 38.460 0.651 0.000 1.272 125 Y HN 0.003 nan 8.280 nan 0.000 0.477 126 D N 2.088 122.715 120.400 0.378 0.000 2.473 126 D HA 0.392 5.033 4.640 0.001 0.000 0.253 126 D C -1.606 174.833 176.300 0.232 0.000 1.233 126 D CA -0.265 53.838 54.000 0.172 0.000 0.908 126 D CB 0.525 41.358 40.800 0.055 0.000 1.170 126 D HN 0.374 nan 8.370 nan 0.000 0.558 127 F N 1.473 121.435 119.950 0.021 0.000 2.741 127 F HA 0.509 5.037 4.527 0.001 0.000 0.313 127 F C 0.154 175.983 175.800 0.050 0.000 1.153 127 F CA -0.933 57.078 58.000 0.018 0.000 0.931 127 F CB 0.501 39.555 39.000 0.090 0.000 1.335 127 F HN -0.085 nan 8.300 nan 0.000 0.460 128 N N -0.407 118.364 118.700 0.117 0.000 2.439 128 N HA 0.133 4.874 4.740 0.001 0.000 0.176 128 N C -0.798 174.769 175.510 0.094 0.000 1.029 128 N CA 0.753 53.807 53.050 0.008 0.000 0.886 128 N CB 0.154 38.667 38.487 0.043 0.000 1.057 128 N HN 0.669 nan 8.380 nan 0.000 0.437 129 D N -1.066 119.555 120.400 0.368 0.000 2.609 129 D HA 0.375 5.016 4.640 0.001 0.000 0.239 129 D C -1.550 175.016 176.300 0.444 0.000 1.229 129 D CA -0.226 53.981 54.000 0.346 0.000 0.808 129 D CB 2.235 43.140 40.800 0.176 0.000 1.448 129 D HN -0.106 nan 8.370 nan 0.000 0.433 130 S N 0.834 116.720 115.700 0.310 0.000 2.563 130 S HA 0.235 4.705 4.470 0.001 0.000 0.279 130 S C -0.128 174.533 174.600 0.101 0.000 1.155 130 S CA -0.576 57.737 58.200 0.188 0.000 0.928 130 S CB 1.097 64.418 63.200 0.200 0.000 1.107 130 S HN 0.374 nan 8.310 nan 0.000 0.462 131 K N 2.350 122.767 120.400 0.029 0.000 2.555 131 K HA 0.125 4.446 4.320 0.001 0.000 0.193 131 K C 1.418 178.003 176.600 -0.024 0.000 1.032 131 K CA 0.775 57.059 56.287 -0.005 0.000 1.004 131 K CB -0.004 32.473 32.500 -0.037 0.000 0.804 131 K HN 0.552 nan 8.250 nan 0.000 0.496 132 A N 0.556 123.375 122.820 -0.001 0.000 2.275 132 A HA 0.093 4.414 4.320 0.001 0.000 0.212 132 A C 0.213 177.861 177.584 0.107 0.000 1.201 132 A CA -0.008 52.038 52.037 0.015 0.000 0.843 132 A CB 0.138 19.133 19.000 -0.009 0.000 0.873 132 A HN 0.037 nan 8.150 nan 0.000 0.492 133 L N 1.314 122.579 121.223 0.070 0.000 2.331 133 L HA 0.393 4.734 4.340 0.001 0.000 0.278 133 L C 0.030 176.918 176.870 0.030 0.000 1.106 133 L CA 0.394 55.246 54.840 0.021 0.000 0.824 133 L CB 0.422 42.483 42.059 0.003 0.000 1.142 133 L HN 0.173 nan 8.230 nan 0.000 0.443 134 R N 3.509 124.032 120.500 0.039 0.000 2.500 134 R HA 0.270 4.611 4.340 0.001 0.000 0.299 134 R C -0.363 175.915 176.300 -0.037 0.000 1.038 134 R CA -0.766 55.352 56.100 0.031 0.000 0.903 134 R CB 0.868 31.247 30.300 0.131 0.000 1.177 134 R HN 0.529 nan 8.270 nan 0.000 0.455 135 N N 1.442 120.112 118.700 -0.050 0.000 2.716 135 N HA -0.225 4.516 4.740 0.001 0.000 0.250 135 N C 0.859 176.325 175.510 -0.074 0.000 1.033 135 N CA 1.732 54.740 53.050 -0.070 0.000 0.727 135 N CB -0.960 37.469 38.487 -0.098 0.000 0.950 135 N HN 1.084 nan 8.380 nan 0.000 0.541 136 G N -1.971 106.789 108.800 -0.068 0.000 2.184 136 G HA2 -0.391 3.570 3.960 0.001 0.000 0.264 136 G HA3 -0.391 3.570 3.960 0.001 0.000 0.264 136 G C 0.207 175.042 174.900 -0.108 0.000 0.975 136 G CA 0.974 46.023 45.100 -0.086 0.000 0.642 136 G HN 0.572 nan 8.290 nan 0.000 0.536 137 K N -0.704 119.650 120.400 -0.077 0.000 2.123 137 K HA 0.663 4.984 4.320 0.001 0.000 0.248 137 K C -0.039 176.566 176.600 0.008 0.000 0.969 137 K CA -0.961 55.312 56.287 -0.024 0.000 0.882 137 K CB 0.661 33.193 32.500 0.054 0.000 1.080 137 K HN -0.018 nan 8.250 nan 0.000 0.441 138 F N 0.757 120.802 119.950 0.159 0.000 2.450 138 F HA 0.004 4.531 4.527 0.001 0.000 0.339 138 F C 1.488 177.410 175.800 0.202 0.000 1.146 138 F CA -0.171 57.893 58.000 0.105 0.000 1.267 138 F CB 0.727 39.747 39.000 0.034 0.000 1.178 138 F HN 0.216 nan 8.300 nan 0.000 0.585 139 V N 1.571 121.663 119.914 0.297 0.000 2.970 139 V HA 0.177 4.297 4.120 0.001 0.000 0.260 139 V C 0.872 176.952 176.094 -0.023 0.000 1.100 139 V CA 1.651 63.985 62.300 0.056 0.000 1.122 139 V CB -0.541 31.190 31.823 -0.154 0.000 0.721 139 V HN 0.890 nan 8.190 nan 0.000 0.483 140 G N -1.359 107.496 108.800 0.092 0.000 2.489 140 G HA2 0.399 4.360 3.960 0.001 0.000 0.305 140 G HA3 0.399 4.360 3.960 0.001 0.000 0.305 140 G C -1.687 173.058 174.900 -0.257 0.000 1.311 140 G CA -0.620 44.529 45.100 0.082 0.000 0.813 140 G HN 0.003 nan 8.290 nan 0.000 0.480 141 L N 1.383 122.055 121.223 -0.918 0.000 2.477 141 L HA 0.613 4.954 4.340 0.001 0.000 0.272 141 L C 0.786 177.144 176.870 -0.853 0.000 1.157 141 L CA -0.004 54.007 54.840 -1.383 0.000 0.889 141 L CB 0.252 40.943 42.059 -2.280 0.000 1.158 141 L HN 0.917 nan 8.230 nan 0.000 0.473 142 A N 7.204 129.567 122.820 -0.761 0.000 2.269 142 A HA 0.617 4.938 4.320 0.001 0.000 0.302 142 A C -0.613 176.833 177.584 -0.230 0.000 1.266 142 A CA -0.525 51.078 52.037 -0.724 0.000 0.894 142 A CB -0.043 18.083 19.000 -1.456 0.000 1.147 142 A HN 0.750 nan 8.150 nan 0.000 0.537 143 L N 1.931 123.044 121.223 -0.183 0.000 2.334 143 L HA 0.518 4.859 4.340 0.001 0.000 0.273 143 L C -0.497 176.430 176.870 0.094 0.000 1.013 143 L CA -0.690 54.145 54.840 -0.009 0.000 0.816 143 L CB 1.969 43.995 42.059 -0.054 0.000 1.278 143 L HN 0.625 nan 8.230 nan 0.000 0.431 144 D N 1.181 121.669 120.400 0.147 0.000 2.375 144 D HA 0.140 4.781 4.640 0.001 0.000 0.259 144 D C 0.368 176.715 176.300 0.079 0.000 1.235 144 D CA -0.245 53.850 54.000 0.158 0.000 0.924 144 D CB 1.224 42.155 40.800 0.217 0.000 1.143 144 D HN 0.379 nan 8.370 nan 0.000 0.529 145 E N 1.334 121.567 120.200 0.055 0.000 2.358 145 E HA -0.044 4.306 4.350 0.001 0.000 0.195 145 E C 0.624 177.244 176.600 0.034 0.000 1.010 145 E CA 0.591 57.013 56.400 0.037 0.000 0.856 145 E CB 0.490 30.210 29.700 0.034 0.000 0.795 145 E HN 0.529 nan 8.360 nan 0.000 0.504 146 D N -0.036 120.387 120.400 0.038 0.000 2.216 146 D HA 0.009 4.649 4.640 0.001 0.000 0.208 146 D C 1.250 177.563 176.300 0.022 0.000 0.960 146 D CA 0.567 54.585 54.000 0.031 0.000 0.861 146 D CB 0.169 40.989 40.800 0.033 0.000 0.985 146 D HN 0.109 nan 8.370 nan 0.000 0.493 147 N N -0.064 118.650 118.700 0.022 0.000 2.397 147 N HA 0.060 4.801 4.740 0.001 0.000 0.190 147 N C 0.607 176.120 175.510 0.005 0.000 1.099 147 N CA 0.228 53.282 53.050 0.007 0.000 0.876 147 N CB 0.766 39.248 38.487 -0.008 0.000 1.143 147 N HN 0.151 nan 8.380 nan 0.000 0.468 148 Q N 0.414 120.224 119.800 0.017 0.000 2.115 148 Q HA 0.190 4.531 4.340 0.001 0.000 0.249 148 Q C 0.832 176.841 176.000 0.015 0.000 0.830 148 Q CA -0.152 55.656 55.803 0.008 0.000 1.104 148 Q CB 0.715 29.454 28.738 0.001 0.000 1.207 148 Q HN 0.217 nan 8.270 nan 0.000 0.464 149 S N 0.863 116.573 115.700 0.017 0.000 2.402 149 S HA -0.224 4.247 4.470 0.001 0.000 0.233 149 S C 1.530 176.136 174.600 0.010 0.000 1.030 149 S CA 1.742 59.952 58.200 0.015 0.000 1.003 149 S CB -0.256 62.953 63.200 0.015 0.000 0.813 149 S HN 0.548 nan 8.310 nan 0.000 0.477 150 D N 1.730 122.134 120.400 0.007 0.000 2.310 150 D HA -0.079 4.561 4.640 0.001 0.000 0.212 150 D C 1.816 178.121 176.300 0.008 0.000 0.965 150 D CA 0.650 54.654 54.000 0.006 0.000 0.879 150 D CB -0.368 40.434 40.800 0.003 0.000 0.921 150 D HN 0.484 nan 8.370 nan 0.000 0.510 151 L N 0.197 121.425 121.223 0.009 0.000 2.416 151 L HA 0.018 4.359 4.340 0.001 0.000 0.216 151 L C 2.356 179.243 176.870 0.029 0.000 1.098 151 L CA 0.494 55.344 54.840 0.018 0.000 0.840 151 L CB -0.332 41.729 42.059 0.004 0.000 0.981 151 L HN -0.037 nan 8.230 nan 0.000 0.462 152 T N -0.324 114.239 114.554 0.015 0.000 2.720 152 T HA -0.196 4.155 4.350 0.001 0.000 0.268 152 T C 1.345 176.039 174.700 -0.011 0.000 1.037 152 T CA 1.733 63.831 62.100 -0.003 0.000 1.144 152 T CB -0.150 68.713 68.868 -0.009 0.000 0.864 152 T HN 0.272 nan 8.240 nan 0.000 0.444 153 D N 0.889 121.288 120.400 -0.001 0.000 2.117 153 D HA -0.065 4.575 4.640 0.001 0.000 0.198 153 D C 2.072 178.381 176.300 0.015 0.000 0.982 153 D CA 0.844 54.843 54.000 -0.001 0.000 0.828 153 D CB -0.307 40.494 40.800 0.001 0.000 0.967 153 D HN 0.262 nan 8.370 nan 0.000 0.464 154 D N -0.016 120.405 120.400 0.036 0.000 2.178 154 D HA -0.055 4.586 4.640 0.001 0.000 0.202 154 D C 2.087 178.455 176.300 0.114 0.000 0.974 154 D CA 0.445 54.485 54.000 0.067 0.000 0.841 154 D CB 0.104 40.947 40.800 0.071 0.000 0.953 154 D HN 0.255 nan 8.370 nan 0.000 0.478 155 R N 0.349 120.913 120.500 0.107 0.000 2.075 155 R HA -0.026 4.315 4.340 0.001 0.000 0.232 155 R C 2.522 178.808 176.300 -0.023 0.000 1.126 155 R CA 0.587 56.757 56.100 0.116 0.000 0.963 155 R CB -0.332 30.011 30.300 0.072 0.000 0.858 155 R HN 0.261 nan 8.270 nan 0.000 0.435 156 I N 1.320 121.869 120.570 -0.035 0.000 2.202 156 I HA -0.255 3.916 4.170 0.001 0.000 0.242 156 I C 2.369 178.504 176.117 0.031 0.000 1.091 156 I CA 1.403 62.694 61.300 -0.014 0.000 1.368 156 I CB -0.243 37.728 38.000 -0.048 0.000 1.058 156 I HN 0.111 nan 8.210 nan 0.000 0.410 157 K N 0.548 120.959 120.400 0.019 0.000 2.044 157 K HA -0.169 4.152 4.320 0.001 0.000 0.210 157 K C 2.298 178.925 176.600 0.046 0.000 1.049 157 K CA 1.976 58.267 56.287 0.008 0.000 0.927 157 K CB -0.267 32.242 32.500 0.016 0.000 0.713 157 K HN 0.234 nan 8.250 nan 0.000 0.443 158 S N 0.322 116.104 115.700 0.138 0.000 2.368 158 S HA -0.175 4.296 4.470 0.001 0.000 0.225 158 S C 1.495 176.258 174.600 0.273 0.000 1.030 158 S CA 1.212 59.552 58.200 0.233 0.000 0.999 158 S CB -0.333 63.107 63.200 0.401 0.000 0.844 158 S HN 0.450 nan 8.310 nan 0.000 0.459 159 W N 2.339 123.634 121.300 -0.008 0.000 2.409 159 W HA -0.028 4.632 4.660 0.001 0.000 0.299 159 W C 2.003 178.459 176.519 -0.103 0.000 1.203 159 W CA 0.515 57.805 57.345 -0.091 0.000 1.298 159 W CB -0.643 28.554 29.460 -0.438 0.000 1.127 159 W HN -0.008 nan 8.180 nan 0.000 0.528 160 V N 1.427 121.248 119.914 -0.155 0.000 2.332 160 V HA -0.322 3.799 4.120 0.001 0.000 0.248 160 V C 2.504 178.320 176.094 -0.464 0.000 1.055 160 V CA 2.281 64.263 62.300 -0.531 0.000 1.038 160 V CB -1.768 29.690 31.823 -0.609 0.000 0.651 160 V HN 0.285 nan 8.190 nan 0.000 0.450 161 A N -0.858 121.822 122.820 -0.234 0.000 1.933 161 A HA -0.312 4.009 4.320 0.001 0.000 0.218 161 A C 2.276 179.799 177.584 -0.101 0.000 1.175 161 A CA 2.130 54.083 52.037 -0.141 0.000 0.628 161 A CB -0.534 18.435 19.000 -0.051 0.000 0.814 161 A HN 0.620 nan 8.150 nan 0.000 0.444 162 Q N -0.456 119.300 119.800 -0.074 0.000 2.119 162 Q HA -0.087 4.254 4.340 0.001 0.000 0.201 162 Q C 1.978 177.883 176.000 -0.159 0.000 0.972 162 Q CA 1.243 57.021 55.803 -0.042 0.000 0.847 162 Q CB -0.165 28.634 28.738 0.102 0.000 0.903 162 Q HN 0.692 nan 8.270 nan 0.000 0.433 163 L N 0.252 121.280 121.223 -0.325 0.000 2.072 163 L HA -0.142 4.199 4.340 0.001 0.000 0.205 163 L C 2.485 179.337 176.870 -0.030 0.000 1.079 163 L CA 1.097 55.736 54.840 -0.335 0.000 0.752 163 L CB -0.320 41.498 42.059 -0.402 0.000 0.906 163 L HN 0.157 nan 8.230 nan 0.000 0.436 164 K N -0.493 119.894 120.400 -0.021 0.000 2.113 164 K HA -0.206 4.115 4.320 0.001 0.000 0.208 164 K C 2.406 179.046 176.600 0.067 0.000 1.047 164 K CA 1.731 58.076 56.287 0.097 0.000 0.928 164 K CB -0.150 32.321 32.500 -0.048 0.000 0.716 164 K HN 0.118 nan 8.250 nan 0.000 0.446 165 S N 0.572 116.271 115.700 -0.003 0.000 2.377 165 S HA -0.093 4.378 4.470 0.001 0.000 0.223 165 S C 1.677 176.276 174.600 -0.001 0.000 1.030 165 S CA 0.958 59.159 58.200 0.001 0.000 0.970 165 S CB 0.026 63.221 63.200 -0.008 0.000 0.830 165 S HN 0.248 nan 8.310 nan 0.000 0.473 166 E N -0.519 119.649 120.200 -0.054 0.000 2.152 166 E HA -0.038 4.313 4.350 0.001 0.000 0.192 166 E C 1.562 178.127 176.600 -0.059 0.000 0.983 166 E CA 0.846 57.194 56.400 -0.088 0.000 0.818 166 E CB -0.147 29.444 29.700 -0.183 0.000 0.758 166 E HN 0.517 nan 8.360 nan 0.000 0.467 167 F N 0.106 120.039 119.950 -0.028 0.000 2.234 167 F HA 0.106 4.634 4.527 0.001 0.000 0.296 167 F C 1.658 177.370 175.800 -0.146 0.000 1.089 167 F CA 1.286 59.227 58.000 -0.099 0.000 1.343 167 F CB 0.009 38.919 39.000 -0.151 0.000 1.040 167 F HN 0.085 nan 8.300 nan 0.000 0.498 168 G N 0.846 109.705 108.800 0.100 0.000 2.288 168 G HA2 -0.199 3.762 3.960 0.001 0.000 0.205 168 G HA3 -0.199 3.762 3.960 0.001 0.000 0.205 168 G C -0.110 174.790 174.900 -0.000 0.000 1.071 168 G CA -0.219 44.900 45.100 0.033 0.000 0.788 168 G HN 0.239 nan 8.290 nan 0.000 0.491 169 L N 0.000 121.241 121.223 0.030 0.000 2.949 169 L HA 0.000 4.341 4.340 0.001 0.000 0.249 169 L CA 0.000 54.850 54.840 0.017 0.000 0.813 169 L CB 0.000 42.104 42.059 0.075 0.000 0.961 169 L HN 0.000 nan 8.230 nan 0.000 0.502