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 3bav_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRIAPNGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.828 175.800 0.047 0.000 0.967 1 F CA 0.000 58.029 58.000 0.048 0.000 1.383 1 F CB 0.000 39.021 39.000 0.035 0.000 1.145 2 N N 3.275 121.989 118.700 0.023 0.000 2.430 2 N HA 0.435 5.174 4.740 -0.001 0.000 0.265 2 N C -0.510 174.921 175.510 -0.130 0.000 1.100 2 N CA 0.170 53.199 53.050 -0.035 0.000 0.961 2 N CB 1.509 40.008 38.487 0.021 0.000 1.075 2 N HN 0.299 nan 8.380 nan 0.000 0.478 3 L N 3.583 124.690 121.223 -0.193 0.000 2.344 3 L HA 0.558 4.898 4.340 -0.001 0.000 0.272 3 L C -1.923 174.882 176.870 -0.108 0.000 1.035 3 L CA -1.867 52.852 54.840 -0.203 0.000 0.807 3 L CB 1.401 43.288 42.059 -0.287 0.000 1.237 3 L HN 0.267 nan 8.230 nan 0.000 0.442 4 P HA 0.347 nan 4.420 nan 0.000 0.279 4 P C -2.553 174.700 177.300 -0.079 0.000 1.252 4 P CA -1.194 61.866 63.100 -0.066 0.000 0.811 4 P CB 0.246 31.915 31.700 -0.052 0.000 1.035 5 P HA 0.249 nan 4.420 nan 0.000 0.337 5 P C 0.211 177.444 177.300 -0.112 0.000 1.340 5 P CA 0.290 63.343 63.100 -0.079 0.000 0.764 5 P CB -0.359 31.308 31.700 -0.055 0.000 1.718 6 G N -0.003 108.731 108.800 -0.110 0.000 2.856 6 G HA2 -0.072 3.887 3.960 -0.001 0.000 0.674 6 G HA3 -0.072 3.887 3.960 -0.001 0.000 0.674 6 G C -0.547 174.197 174.900 -0.261 0.000 1.519 6 G CA 0.021 45.035 45.100 -0.142 0.000 0.940 6 G HN 1.094 nan 8.290 nan 0.000 0.564 7 N N -2.119 116.396 118.700 -0.308 0.000 3.343 7 N HA 0.674 5.413 4.740 -0.001 0.000 0.330 7 N C -0.096 175.085 175.510 -0.547 0.000 1.560 7 N CA -0.839 51.904 53.050 -0.511 0.000 0.752 7 N CB 0.477 38.825 38.487 -0.232 0.000 1.863 7 N HN 0.471 nan 8.380 nan 0.000 0.636 8 Y N -0.948 119.368 120.300 0.027 0.000 2.607 8 Y HA 0.472 5.022 4.550 -0.001 0.000 0.266 8 Y C 1.287 177.200 175.900 0.022 0.000 1.178 8 Y CA -0.566 57.552 58.100 0.030 0.000 1.226 8 Y CB 0.099 38.581 38.460 0.037 0.000 1.144 8 Y HN 0.435 nan 8.280 nan 0.000 0.528 9 K N 0.867 121.316 120.400 0.080 0.000 2.063 9 K HA -0.088 4.232 4.320 -0.001 0.000 0.208 9 K C 0.448 177.079 176.600 0.051 0.000 1.048 9 K CA 1.320 57.643 56.287 0.060 0.000 0.928 9 K CB 0.140 32.653 32.500 0.022 0.000 0.713 9 K HN 0.202 nan 8.250 nan 0.000 0.442 10 K N 0.076 120.501 120.400 0.042 0.000 2.350 10 K HA 0.328 4.648 4.320 -0.001 0.000 0.241 10 K C -2.675 173.948 176.600 0.038 0.000 0.994 10 K CA -2.215 54.090 56.287 0.030 0.000 0.839 10 K CB 1.741 34.248 32.500 0.011 0.000 1.244 10 K HN -0.156 nan 8.250 nan 0.000 0.443 11 P HA 0.149 nan 4.420 nan 0.000 0.274 11 P C -1.017 176.291 177.300 0.014 0.000 1.246 11 P CA -0.221 62.887 63.100 0.014 0.000 0.795 11 P CB 0.780 32.474 31.700 -0.010 0.000 1.006 12 K N 0.551 120.960 120.400 0.016 0.000 2.495 12 K HA 0.551 4.870 4.320 -0.001 0.000 0.268 12 K C -0.481 176.134 176.600 0.025 0.000 1.008 12 K CA -0.894 55.410 56.287 0.028 0.000 0.882 12 K CB 1.540 34.076 32.500 0.061 0.000 1.443 12 K HN 0.414 nan 8.250 nan 0.000 0.447 13 L N 1.855 123.112 121.223 0.058 0.000 2.309 13 L HA 0.492 4.832 4.340 -0.001 0.000 0.282 13 L C -0.147 176.871 176.870 0.246 0.000 1.036 13 L CA -0.911 53.993 54.840 0.107 0.000 0.806 13 L CB 0.870 42.951 42.059 0.036 0.000 1.220 13 L HN 0.266 nan 8.230 nan 0.000 0.429 14 L N 3.870 125.255 121.223 0.270 0.000 2.272 14 L HA 0.295 4.634 4.340 -0.001 0.000 0.284 14 L C -0.795 176.414 176.870 0.565 0.000 1.045 14 L CA -0.461 54.566 54.840 0.312 0.000 0.842 14 L CB 0.491 42.530 42.059 -0.033 0.000 1.224 14 L HN 0.475 nan 8.230 nan 0.000 0.430 15 Y N 3.679 124.244 120.300 0.441 0.000 2.350 15 Y HA 0.217 4.767 4.550 -0.001 0.000 0.340 15 Y C -0.022 175.957 175.900 0.131 0.000 1.006 15 Y CA -0.400 57.841 58.100 0.236 0.000 1.166 15 Y CB 1.149 39.710 38.460 0.169 0.000 1.168 15 Y HN 0.555 nan 8.280 nan 0.000 0.502 16 C N 6.028 124.943 119.300 -0.641 0.000 2.265 16 C HA 0.315 4.775 4.460 -0.001 0.000 0.332 16 C C 1.311 175.743 174.990 -0.929 0.000 1.248 16 C CA -0.210 58.305 59.018 -0.839 0.000 1.727 16 C CB -0.592 26.697 27.740 -0.753 0.000 2.348 16 C HN 1.075 nan 8.230 nan 0.000 0.519 17 S N 3.655 118.998 115.700 -0.595 0.000 2.474 17 S HA -0.123 4.346 4.470 -0.001 0.000 0.235 17 S C 1.914 176.332 174.600 -0.303 0.000 0.997 17 S CA 1.181 59.181 58.200 -0.334 0.000 0.949 17 S CB -0.364 62.830 63.200 -0.010 0.000 0.766 17 S HN 0.924 nan 8.310 nan 0.000 0.517 18 N N 1.996 120.481 118.700 -0.359 0.000 2.007 18 N HA -0.110 4.629 4.740 -0.001 0.000 0.197 18 N C 1.448 176.848 175.510 -0.183 0.000 1.050 18 N CA 1.994 54.893 53.050 -0.253 0.000 0.856 18 N CB -0.600 37.725 38.487 -0.270 0.000 1.050 18 N HN 0.382 nan 8.380 nan 0.000 0.423 19 G N -3.054 105.642 108.800 -0.173 0.000 3.228 19 G HA2 0.370 4.329 3.960 -0.001 0.000 0.245 19 G HA3 0.370 4.329 3.960 -0.001 0.000 0.245 19 G C 0.575 175.253 174.900 -0.370 0.000 1.051 19 G CA 0.280 45.307 45.100 -0.121 0.000 0.809 19 G HN 0.685 nan 8.290 nan 0.000 0.531 20 G N 0.121 108.625 108.800 -0.494 0.000 2.160 20 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.244 20 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.244 20 G C -0.058 174.364 174.900 -0.797 0.000 1.022 20 G CA 0.200 44.906 45.100 -0.658 0.000 0.741 20 G HN 0.718 nan 8.290 nan 0.000 0.508 21 H N -1.252 117.464 119.070 -0.589 0.000 2.483 21 H HA 0.675 5.231 4.556 -0.000 0.000 0.338 21 H C 0.019 175.067 175.328 -0.467 0.000 1.152 21 H CA -0.481 55.312 56.048 -0.425 0.000 1.264 21 H CB 0.749 30.395 29.762 -0.193 0.000 1.510 21 H HN 0.128 nan 8.280 nan 0.000 0.530 22 F N 1.286 121.351 119.950 0.193 0.000 2.404 22 F HA 0.171 4.697 4.527 -0.001 0.000 0.339 22 F C 0.072 175.966 175.800 0.156 0.000 1.105 22 F CA -0.946 57.169 58.000 0.192 0.000 1.087 22 F CB 0.597 39.700 39.000 0.172 0.000 1.143 22 F HN 0.281 nan 8.300 nan 0.000 0.491 23 L N 4.295 125.705 121.223 0.313 0.000 2.499 23 L HA 0.232 4.571 4.340 -0.001 0.000 0.273 23 L C -0.023 176.920 176.870 0.122 0.000 1.195 23 L CA 0.397 55.329 54.840 0.154 0.000 0.882 23 L CB 0.058 42.120 42.059 0.004 0.000 1.133 23 L HN 0.690 nan 8.230 nan 0.000 0.483 24 R N 5.420 125.971 120.500 0.085 0.000 2.561 24 R HA 0.599 4.939 4.340 -0.001 0.000 0.297 24 R C -1.470 174.850 176.300 0.034 0.000 0.969 24 R CA -0.606 55.544 56.100 0.083 0.000 0.879 24 R CB 1.014 31.381 30.300 0.111 0.000 1.178 24 R HN 0.725 nan 8.270 nan 0.000 0.445 25 I N 4.388 124.976 120.570 0.030 0.000 2.405 25 I HA 0.352 4.521 4.170 -0.001 0.000 0.280 25 I C 0.367 176.455 176.117 -0.048 0.000 1.027 25 I CA -0.720 60.574 61.300 -0.009 0.000 1.161 25 I CB 1.662 39.649 38.000 -0.022 0.000 1.300 25 I HN 0.690 nan 8.210 nan 0.000 0.463 26 A N 7.870 130.627 122.820 -0.106 0.000 2.406 26 A HA 0.383 4.703 4.320 -0.001 0.000 0.243 26 A C -1.610 175.817 177.584 -0.260 0.000 1.082 26 A CA -0.966 50.907 52.037 -0.274 0.000 0.786 26 A CB -0.097 18.801 19.000 -0.169 0.000 1.029 26 A HN 0.512 nan 8.150 nan 0.000 0.495 27 P HA -0.163 nan 4.420 nan 0.000 0.217 27 P C 0.792 178.043 177.300 -0.082 0.000 1.148 27 P CA 1.714 64.707 63.100 -0.180 0.000 0.828 27 P CB -0.059 31.547 31.700 -0.157 0.000 0.783 28 N N -1.307 117.347 118.700 -0.077 0.000 2.449 28 N HA 0.049 4.788 4.740 -0.001 0.000 0.191 28 N C 1.208 176.717 175.510 -0.002 0.000 1.161 28 N CA 0.914 53.945 53.050 -0.030 0.000 0.863 28 N CB -0.979 37.492 38.487 -0.028 0.000 0.980 28 N HN 0.200 nan 8.380 nan 0.000 0.458 29 G N -1.436 107.364 108.800 -0.001 0.000 2.195 29 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.246 29 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.246 29 G C 0.082 175.017 174.900 0.059 0.000 0.984 29 G CA 0.339 45.471 45.100 0.052 0.000 0.633 29 G HN 0.473 nan 8.290 nan 0.000 0.525 30 T N 1.030 115.595 114.554 0.018 0.000 2.919 30 T HA 0.487 4.837 4.350 -0.001 0.000 0.302 30 T C 0.292 174.998 174.700 0.010 0.000 1.031 30 T CA 0.327 62.438 62.100 0.017 0.000 1.127 30 T CB 2.183 71.048 68.868 -0.006 0.000 0.952 30 T HN 0.538 nan 8.240 nan 0.000 0.540 31 V N 4.554 124.480 119.914 0.020 0.000 2.604 31 V HA 0.670 4.789 4.120 -0.001 0.000 0.305 31 V C -0.355 175.737 176.094 -0.002 0.000 1.043 31 V CA -0.723 61.581 62.300 0.007 0.000 0.888 31 V CB 1.956 33.785 31.823 0.009 0.000 0.995 31 V HN 1.120 nan 8.190 nan 0.000 0.429 32 D N 2.615 123.012 120.400 -0.004 0.000 3.182 32 D HA 0.501 5.140 4.640 -0.001 0.000 0.352 32 D C -0.358 175.937 176.300 -0.008 0.000 1.421 32 D CA -0.109 53.876 54.000 -0.024 0.000 0.912 32 D CB 1.407 42.187 40.800 -0.034 0.000 1.461 32 D HN 0.765 nan 8.370 nan 0.000 0.548 33 G N -1.600 107.165 108.800 -0.059 0.000 2.519 33 G HA2 0.571 4.531 3.960 -0.001 0.000 0.307 33 G HA3 0.571 4.531 3.960 -0.001 0.000 0.307 33 G C -1.287 173.669 174.900 0.093 0.000 1.266 33 G CA -0.450 44.652 45.100 0.003 0.000 0.970 33 G HN 0.543 nan 8.290 nan 0.000 0.481 34 T N -0.732 113.983 114.554 0.268 0.000 2.916 34 T HA 0.424 4.774 4.350 -0.001 0.000 0.305 34 T C 0.639 175.545 174.700 0.343 0.000 1.119 34 T CA -0.689 61.601 62.100 0.317 0.000 1.008 34 T CB 1.560 70.568 68.868 0.233 0.000 1.129 34 T HN 0.405 nan 8.240 nan 0.000 0.480 35 R N 1.224 121.864 120.500 0.233 0.000 2.317 35 R HA 0.131 4.470 4.340 -0.001 0.000 0.208 35 R C -0.205 176.281 176.300 0.309 0.000 0.914 35 R CA -0.165 56.016 56.100 0.135 0.000 1.060 35 R CB 0.139 30.411 30.300 -0.047 0.000 1.015 35 R HN 0.509 nan 8.270 nan 0.000 0.498 36 D N 1.405 121.969 120.400 0.274 0.000 2.344 36 D HA 0.022 4.662 4.640 -0.001 0.000 0.253 36 D C 0.802 177.201 176.300 0.165 0.000 1.255 36 D CA 0.067 54.184 54.000 0.195 0.000 0.894 36 D CB 0.626 41.502 40.800 0.126 0.000 1.067 36 D HN -0.115 nan 8.370 nan 0.000 0.492 37 R N 1.791 122.360 120.500 0.115 0.000 2.285 37 R HA -0.084 4.256 4.340 -0.001 0.000 0.213 37 R C 1.652 177.880 176.300 -0.121 0.000 1.068 37 R CA 0.976 57.001 56.100 -0.125 0.000 1.004 37 R CB 0.112 30.354 30.300 -0.098 0.000 0.873 37 R HN 0.487 nan 8.270 nan 0.000 0.467 38 S N -0.277 115.400 115.700 -0.039 0.000 2.558 38 S HA -0.045 4.425 4.470 -0.001 0.000 0.217 38 S C 0.579 175.149 174.600 -0.050 0.000 0.975 38 S CA -0.257 57.916 58.200 -0.045 0.000 0.912 38 S CB 0.084 63.274 63.200 -0.017 0.000 0.776 38 S HN 0.119 nan 8.310 nan 0.000 0.526 39 D N 1.563 121.945 120.400 -0.031 0.000 2.488 39 D HA 0.003 4.643 4.640 -0.001 0.000 0.238 39 D C 0.383 176.623 176.300 -0.100 0.000 1.138 39 D CA 0.217 54.206 54.000 -0.018 0.000 0.873 39 D CB 0.767 41.601 40.800 0.057 0.000 1.183 39 D HN 0.249 nan 8.370 nan 0.000 0.458 40 Q N 2.171 121.851 119.800 -0.201 0.000 2.403 40 Q HA -0.026 4.313 4.340 -0.001 0.000 0.203 40 Q C 0.190 175.879 176.000 -0.517 0.000 0.932 40 Q CA 0.474 56.060 55.803 -0.361 0.000 0.945 40 Q CB 0.078 28.558 28.738 -0.429 0.000 1.045 40 Q HN 0.567 nan 8.270 nan 0.000 0.511 41 H N -0.667 118.393 119.070 -0.017 0.000 2.581 41 H HA 0.207 4.762 4.556 -0.001 0.000 0.275 41 H C 1.407 176.728 175.328 -0.012 0.000 1.126 41 H CA -0.061 55.978 56.048 -0.016 0.000 1.097 41 H CB 0.336 30.096 29.762 -0.004 0.000 1.626 41 H HN 0.168 nan 8.280 nan 0.000 0.565 42 I N -2.417 118.173 120.570 0.033 0.000 4.018 42 I HA 0.226 4.396 4.170 -0.001 0.000 0.337 42 I C -0.316 175.787 176.117 -0.022 0.000 1.327 42 I CA -0.333 60.986 61.300 0.032 0.000 1.100 42 I CB 0.375 38.391 38.000 0.027 0.000 1.025 42 I HN -0.124 nan 8.210 nan 0.000 0.396 43 Q N 2.958 122.726 119.800 -0.053 0.000 2.307 43 Q HA 0.606 4.946 4.340 -0.001 0.000 0.259 43 Q C -0.946 175.026 176.000 -0.046 0.000 0.998 43 Q CA 0.559 56.326 55.803 -0.060 0.000 0.923 43 Q CB 1.444 30.137 28.738 -0.075 0.000 1.196 43 Q HN 0.438 nan 8.270 nan 0.000 0.416 44 L N 1.855 123.053 121.223 -0.041 0.000 2.354 44 L HA 0.553 4.892 4.340 -0.001 0.000 0.269 44 L C -0.420 176.427 176.870 -0.037 0.000 1.005 44 L CA -1.270 53.536 54.840 -0.055 0.000 0.819 44 L CB 1.928 43.940 42.059 -0.078 0.000 1.311 44 L HN 0.416 nan 8.230 nan 0.000 0.423 45 Q N 2.325 122.098 119.800 -0.047 0.000 2.333 45 Q HA 0.586 4.926 4.340 -0.001 0.000 0.265 45 Q C -1.568 174.434 176.000 0.002 0.000 0.989 45 Q CA -0.325 55.472 55.803 -0.011 0.000 0.842 45 Q CB 1.620 30.342 28.738 -0.027 0.000 1.262 45 Q HN 0.432 nan 8.270 nan 0.000 0.451 46 L N 2.359 123.623 121.223 0.067 0.000 2.360 46 L HA 0.759 5.099 4.340 -0.001 0.000 0.271 46 L C -0.327 176.521 176.870 -0.037 0.000 1.057 46 L CA 0.002 54.877 54.840 0.058 0.000 0.803 46 L CB 1.939 44.111 42.059 0.189 0.000 1.207 46 L HN 0.870 nan 8.230 nan 0.000 0.445 47 S N 0.429 115.992 115.700 -0.228 0.000 2.541 47 S HA 0.896 5.366 4.470 -0.001 0.000 0.271 47 S C -0.936 173.325 174.600 -0.566 0.000 1.133 47 S CA -0.807 57.178 58.200 -0.358 0.000 0.876 47 S CB 1.667 64.841 63.200 -0.043 0.000 1.105 47 S HN 0.771 nan 8.310 nan 0.000 0.470 48 A N 1.426 123.873 122.820 -0.622 0.000 2.260 48 A HA 0.643 4.963 4.320 -0.001 0.000 0.308 48 A C 0.832 178.286 177.584 -0.217 0.000 1.254 48 A CA -0.539 51.247 52.037 -0.418 0.000 0.874 48 A CB 0.292 19.143 19.000 -0.248 0.000 1.153 48 A HN 0.848 nan 8.150 nan 0.000 0.527 49 E N 1.109 121.162 120.200 -0.245 0.000 2.140 49 E HA 0.101 4.451 4.350 -0.001 0.000 0.191 49 E C 0.075 176.609 176.600 -0.110 0.000 0.973 49 E CA 0.942 57.210 56.400 -0.219 0.000 0.829 49 E CB 0.378 29.846 29.700 -0.386 0.000 0.781 49 E HN 0.591 nan 8.360 nan 0.000 0.466 50 S N -0.844 114.810 115.700 -0.077 0.000 2.638 50 S HA 0.329 4.799 4.470 -0.001 0.000 0.274 50 S C -0.696 173.932 174.600 0.045 0.000 1.157 50 S CA -0.748 57.448 58.200 -0.007 0.000 0.826 50 S CB 2.309 65.506 63.200 -0.005 0.000 1.139 50 S HN -0.120 nan 8.310 nan 0.000 0.474 51 V N 2.286 122.264 119.914 0.108 0.000 2.540 51 V HA 0.367 4.487 4.120 -0.001 0.000 0.297 51 V C 1.498 177.713 176.094 0.202 0.000 1.024 51 V CA 1.648 64.049 62.300 0.168 0.000 1.105 51 V CB -0.179 31.791 31.823 0.243 0.000 0.938 51 V HN 1.394 nan 8.190 nan 0.000 0.482 52 G N 3.963 112.832 108.800 0.115 0.000 2.179 52 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.260 52 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.260 52 G C 0.006 174.965 174.900 0.099 0.000 0.977 52 G CA 0.229 45.369 45.100 0.067 0.000 0.641 52 G HN 0.700 nan 8.290 nan 0.000 0.533 53 E N 0.018 120.257 120.200 0.064 0.000 2.176 53 E HA 0.573 4.922 4.350 -0.001 0.000 0.267 53 E C 0.070 176.631 176.600 -0.065 0.000 0.893 53 E CA -0.459 55.950 56.400 0.014 0.000 0.761 53 E CB 2.668 32.343 29.700 -0.042 0.000 1.133 53 E HN 0.765 nan 8.360 nan 0.000 0.409 54 V N -0.019 119.894 119.914 -0.001 0.000 3.102 54 V HA 0.568 4.688 4.120 -0.001 0.000 0.312 54 V C -1.292 174.818 176.094 0.026 0.000 1.135 54 V CA -0.883 61.379 62.300 -0.064 0.000 1.022 54 V CB 1.250 33.102 31.823 0.050 0.000 1.056 54 V HN 0.478 nan 8.190 nan 0.000 0.436 55 Y N 1.252 121.594 120.300 0.069 0.000 2.457 55 Y HA 0.774 5.324 4.550 -0.001 0.000 0.333 55 Y C 0.108 176.048 175.900 0.067 0.000 1.119 55 Y CA -1.649 56.546 58.100 0.159 0.000 1.143 55 Y CB 1.830 40.428 38.460 0.230 0.000 1.230 55 Y HN 0.576 nan 8.280 nan 0.000 0.469 56 I N 3.013 123.725 120.570 0.236 0.000 2.439 56 I HA 0.341 4.511 4.170 -0.001 0.000 0.283 56 I C -0.692 175.385 176.117 -0.066 0.000 1.023 56 I CA -0.682 60.608 61.300 -0.016 0.000 1.100 56 I CB 1.510 39.385 38.000 -0.207 0.000 1.238 56 I HN 0.405 nan 8.210 nan 0.000 0.445 57 K N 4.321 124.638 120.400 -0.139 0.000 2.316 57 K HA 0.473 4.793 4.320 -0.001 0.000 0.251 57 K C -0.318 176.172 176.600 -0.182 0.000 0.934 57 K CA -0.501 55.623 56.287 -0.270 0.000 0.802 57 K CB 1.972 34.191 32.500 -0.468 0.000 1.171 57 K HN 0.491 nan 8.250 nan 0.000 0.426 58 S N 1.867 117.468 115.700 -0.165 0.000 2.510 58 S HA -0.003 4.466 4.470 -0.001 0.000 0.279 58 S C 1.116 175.661 174.600 -0.092 0.000 1.284 58 S CA 0.076 58.223 58.200 -0.088 0.000 1.059 58 S CB 0.519 63.696 63.200 -0.039 0.000 0.901 58 S HN 0.742 nan 8.310 nan 0.000 0.491 59 T N 2.067 116.580 114.554 -0.068 0.000 2.985 59 T HA -0.013 4.336 4.350 -0.001 0.000 0.266 59 T C 1.439 176.110 174.700 -0.049 0.000 1.076 59 T CA 1.006 63.067 62.100 -0.065 0.000 1.135 59 T CB -0.303 68.531 68.868 -0.056 0.000 0.890 59 T HN 0.643 nan 8.240 nan 0.000 0.480 60 E N 2.010 122.190 120.200 -0.033 0.000 2.107 60 E HA -0.066 4.283 4.350 -0.001 0.000 0.191 60 E C 2.195 178.810 176.600 0.025 0.000 0.982 60 E CA 1.726 58.115 56.400 -0.017 0.000 0.809 60 E CB -0.308 29.363 29.700 -0.048 0.000 0.756 60 E HN 0.754 nan 8.360 nan 0.000 0.459 61 T N -4.996 109.580 114.554 0.037 0.000 2.975 61 T HA 0.351 4.701 4.350 -0.001 0.000 0.257 61 T C 1.503 176.192 174.700 -0.019 0.000 1.003 61 T CA 0.495 62.612 62.100 0.028 0.000 0.932 61 T CB 0.604 69.500 68.868 0.046 0.000 1.087 61 T HN 0.279 nan 8.240 nan 0.000 0.512 62 G N 1.404 110.164 108.800 -0.067 0.000 2.179 62 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.260 62 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.260 62 G C -0.070 174.713 174.900 -0.194 0.000 0.977 62 G CA 0.188 45.209 45.100 -0.131 0.000 0.641 62 G HN 0.703 nan 8.290 nan 0.000 0.533 63 Q N -0.593 119.136 119.800 -0.118 0.000 2.373 63 Q HA 0.509 4.849 4.340 -0.001 0.000 0.255 63 Q C -0.496 175.401 176.000 -0.172 0.000 0.980 63 Q CA -0.117 55.647 55.803 -0.067 0.000 0.882 63 Q CB 0.564 29.296 28.738 -0.010 0.000 1.249 63 Q HN 0.426 nan 8.270 nan 0.000 0.438 64 Y N 0.825 121.063 120.300 -0.103 0.000 2.342 64 Y HA 0.254 4.803 4.550 -0.001 0.000 0.334 64 Y C -0.047 175.778 175.900 -0.126 0.000 1.067 64 Y CA -0.883 57.145 58.100 -0.120 0.000 1.128 64 Y CB 0.767 39.117 38.460 -0.184 0.000 1.200 64 Y HN 0.501 nan 8.280 nan 0.000 0.464 65 L N 3.280 124.536 121.223 0.055 0.000 2.453 65 L HA 0.574 4.914 4.340 -0.001 0.000 0.272 65 L C -0.219 176.724 176.870 0.121 0.000 1.182 65 L CA 0.328 55.165 54.840 -0.005 0.000 0.858 65 L CB -0.100 41.891 42.059 -0.114 0.000 1.120 65 L HN 0.749 nan 8.230 nan 0.000 0.474 66 A N 6.137 128.898 122.820 -0.098 0.000 2.587 66 A HA 0.704 5.023 4.320 -0.001 0.000 0.293 66 A C -1.216 176.378 177.584 0.018 0.000 1.087 66 A CA -0.676 51.275 52.037 -0.144 0.000 0.692 66 A CB 1.383 19.924 19.000 -0.765 0.000 1.291 66 A HN 0.762 nan 8.150 nan 0.000 0.407 67 M N 2.462 122.211 119.600 0.249 0.000 2.190 67 M HA 0.422 4.902 4.480 -0.001 0.000 0.312 67 M C -0.833 175.744 176.300 0.463 0.000 0.990 67 M CA -0.605 54.924 55.300 0.383 0.000 0.927 67 M CB 1.157 34.018 32.600 0.435 0.000 1.571 67 M HN 0.961 nan 8.290 nan 0.000 0.427 68 D N 2.110 122.796 120.400 0.476 0.000 2.414 68 D HA 0.034 4.673 4.640 -0.001 0.000 0.251 68 D C 0.742 177.228 176.300 0.308 0.000 1.252 68 D CA -0.168 54.042 54.000 0.349 0.000 0.999 68 D CB 0.385 41.256 40.800 0.119 0.000 1.093 68 D HN 0.599 nan 8.370 nan 0.000 0.515 69 T N -1.665 113.038 114.554 0.248 0.000 2.977 69 T HA -0.123 4.227 4.350 -0.001 0.000 0.271 69 T C 0.473 175.310 174.700 0.227 0.000 1.105 69 T CA 1.106 63.366 62.100 0.266 0.000 1.116 69 T CB -0.404 68.574 68.868 0.184 0.000 0.878 69 T HN 0.334 nan 8.240 nan 0.000 0.509 70 D N -0.362 120.108 120.400 0.117 0.000 2.402 70 D HA 0.294 4.933 4.640 -0.001 0.000 0.216 70 D C 1.365 177.536 176.300 -0.215 0.000 1.128 70 D CA 0.600 54.608 54.000 0.012 0.000 0.833 70 D CB 0.304 41.098 40.800 -0.010 0.000 0.971 70 D HN 0.515 nan 8.370 nan 0.000 0.503 71 G N 1.001 109.659 108.800 -0.237 0.000 2.157 71 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.248 71 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.248 71 G C 0.252 175.039 174.900 -0.187 0.000 0.979 71 G CA -0.183 44.598 45.100 -0.532 0.000 0.650 71 G HN 0.323 nan 8.290 nan 0.000 0.529 72 L N 0.812 122.018 121.223 -0.028 0.000 2.307 72 L HA 0.564 4.903 4.340 -0.001 0.000 0.282 72 L C 1.088 178.063 176.870 0.176 0.000 1.051 72 L CA -0.973 53.889 54.840 0.037 0.000 0.804 72 L CB 1.264 43.339 42.059 0.027 0.000 1.197 72 L HN 0.021 nan 8.230 nan 0.000 0.431 73 L N 3.839 125.149 121.223 0.144 0.000 2.397 73 L HA 0.300 4.639 4.340 -0.001 0.000 0.271 73 L C -0.561 176.451 176.870 0.238 0.000 1.148 73 L CA -0.135 54.810 54.840 0.174 0.000 0.825 73 L CB 0.436 42.542 42.059 0.078 0.000 1.117 73 L HN 0.516 nan 8.230 nan 0.000 0.456 74 Y N 0.235 120.580 120.300 0.075 0.000 2.638 74 Y HA 0.732 5.281 4.550 -0.001 0.000 0.335 74 Y C -0.296 175.643 175.900 0.066 0.000 1.155 74 Y CA -1.470 56.662 58.100 0.053 0.000 1.046 74 Y CB 1.152 39.642 38.460 0.048 0.000 1.303 74 Y HN 0.461 nan 8.280 nan 0.000 0.460 75 G N 0.973 109.836 108.800 0.106 0.000 2.322 75 G HA2 0.454 4.414 3.960 -0.001 0.000 0.309 75 G HA3 0.454 4.414 3.960 -0.001 0.000 0.309 75 G C -1.177 173.791 174.900 0.113 0.000 1.121 75 G CA -0.600 44.505 45.100 0.009 0.000 0.886 75 G HN 0.687 nan 8.290 nan 0.000 0.447 76 S N 1.044 116.751 115.700 0.013 0.000 2.475 76 S HA 0.251 4.721 4.470 -0.001 0.000 0.298 76 S C 1.084 175.781 174.600 0.163 0.000 1.119 76 S CA -0.701 57.586 58.200 0.144 0.000 1.085 76 S CB 1.441 64.664 63.200 0.038 0.000 1.028 76 S HN 0.557 nan 8.310 nan 0.000 0.489 77 Q N 1.762 121.645 119.800 0.140 0.000 2.230 77 Q HA 0.029 4.369 4.340 -0.001 0.000 0.202 77 Q C 0.803 176.881 176.000 0.130 0.000 0.963 77 Q CA 0.902 56.778 55.803 0.121 0.000 0.866 77 Q CB -0.182 28.602 28.738 0.077 0.000 0.931 77 Q HN 0.870 nan 8.270 nan 0.000 0.452 78 T N -1.289 113.284 114.554 0.033 0.000 2.907 78 T HA 0.516 4.865 4.350 -0.001 0.000 0.292 78 T C -2.837 171.588 174.700 -0.458 0.000 1.043 78 T CA -2.217 59.807 62.100 -0.127 0.000 1.003 78 T CB 2.676 71.494 68.868 -0.084 0.000 1.084 78 T HN -0.168 nan 8.240 nan 0.000 0.483 79 P HA 0.309 nan 4.420 nan 0.000 0.281 79 P C -1.200 175.843 177.300 -0.428 0.000 1.252 79 P CA -0.241 62.209 63.100 -1.082 0.000 0.778 79 P CB 0.609 31.466 31.700 -1.405 0.000 0.895 80 N N 0.641 119.178 118.700 -0.271 0.000 3.157 80 N HA 0.161 4.900 4.740 -0.001 0.000 0.291 80 N C 0.596 176.081 175.510 -0.041 0.000 1.515 80 N CA -0.838 52.151 53.050 -0.101 0.000 0.807 80 N CB 0.315 38.773 38.487 -0.049 0.000 1.672 80 N HN 0.170 nan 8.380 nan 0.000 0.592 81 E N -0.467 119.713 120.200 -0.034 0.000 2.265 81 E HA -0.139 4.210 4.350 -0.001 0.000 0.196 81 E C 0.231 176.779 176.600 -0.087 0.000 0.996 81 E CA 1.026 57.393 56.400 -0.055 0.000 0.832 81 E CB -0.107 29.550 29.700 -0.071 0.000 0.756 81 E HN 0.598 nan 8.360 nan 0.000 0.491 82 E N -0.517 119.658 120.200 -0.042 0.000 2.502 82 E HA -0.051 4.299 4.350 -0.001 0.000 0.194 82 E C 1.230 177.744 176.600 -0.144 0.000 1.062 82 E CA 0.073 56.451 56.400 -0.036 0.000 0.867 82 E CB 0.182 29.971 29.700 0.149 0.000 0.888 82 E HN 0.257 nan 8.360 nan 0.000 0.510 83 C N 0.583 119.822 119.300 -0.102 0.000 2.799 83 C HA 0.238 4.697 4.460 -0.001 0.000 0.267 83 C C 0.918 175.936 174.990 0.046 0.000 1.257 83 C CA -0.474 58.553 59.018 0.015 0.000 1.702 83 C CB -0.543 27.217 27.740 0.033 0.000 1.934 83 C HN 0.259 nan 8.230 nan 0.000 0.594 84 L N 1.112 122.218 121.223 -0.195 0.000 2.292 84 L HA 0.473 4.813 4.340 -0.001 0.000 0.284 84 L C -0.750 175.820 176.870 -0.500 0.000 1.065 84 L CA 0.136 54.850 54.840 -0.211 0.000 0.806 84 L CB 0.656 42.604 42.059 -0.185 0.000 1.175 84 L HN 0.128 nan 8.230 nan 0.000 0.431 85 F N 2.742 122.729 119.950 0.061 0.000 2.551 85 F HA 0.459 4.985 4.527 -0.000 0.000 0.316 85 F C -0.171 175.691 175.800 0.102 0.000 1.089 85 F CA -0.698 57.369 58.000 0.112 0.000 0.915 85 F CB 1.694 40.820 39.000 0.210 0.000 1.186 85 F HN 0.149 nan 8.300 nan 0.000 0.456 86 L N 2.509 123.877 121.223 0.242 0.000 2.283 86 L HA 0.307 4.646 4.340 -0.001 0.000 0.287 86 L C 0.085 177.030 176.870 0.126 0.000 1.073 86 L CA -0.199 54.731 54.840 0.149 0.000 0.822 86 L CB 0.687 42.803 42.059 0.096 0.000 1.186 86 L HN 0.643 nan 8.230 nan 0.000 0.436 87 E N 5.135 125.386 120.200 0.083 0.000 2.167 87 E HA 0.321 4.670 4.350 -0.001 0.000 0.284 87 E C -0.788 175.742 176.600 -0.117 0.000 1.016 87 E CA -0.677 55.653 56.400 -0.117 0.000 0.817 87 E CB 0.734 30.468 29.700 0.056 0.000 1.080 87 E HN 0.434 nan 8.360 nan 0.000 0.397 88 R N 3.136 123.540 120.500 -0.159 0.000 2.808 88 R HA 0.374 4.713 4.340 -0.001 0.000 0.272 88 R C -0.823 175.456 176.300 -0.035 0.000 0.995 88 R CA -1.130 54.935 56.100 -0.060 0.000 0.917 88 R CB 1.098 31.433 30.300 0.058 0.000 1.217 88 R HN 0.542 nan 8.270 nan 0.000 0.471 89 L N 1.210 122.429 121.223 -0.007 0.000 2.417 89 L HA 0.334 4.674 4.340 -0.001 0.000 0.268 89 L C -0.301 176.632 176.870 0.106 0.000 1.158 89 L CA 0.375 55.234 54.840 0.032 0.000 0.819 89 L CB 0.607 42.674 42.059 0.013 0.000 1.112 89 L HN 0.589 nan 8.230 nan 0.000 0.458 90 E N 2.234 122.529 120.200 0.157 0.000 2.331 90 E HA 0.318 4.667 4.350 -0.001 0.000 0.275 90 E C -0.877 175.877 176.600 0.257 0.000 0.895 90 E CA -0.293 56.233 56.400 0.210 0.000 0.753 90 E CB 1.159 30.996 29.700 0.228 0.000 1.216 90 E HN 0.601 nan 8.360 nan 0.000 0.434 91 E N 2.628 122.953 120.200 0.207 0.000 2.440 91 E HA -0.326 4.023 4.350 -0.001 0.000 0.246 91 E C -0.706 175.998 176.600 0.174 0.000 1.165 91 E CA 0.779 57.303 56.400 0.205 0.000 0.726 91 E CB -1.634 28.246 29.700 0.300 0.000 1.271 91 E HN 0.792 nan 8.360 nan 0.000 0.397 92 N N -1.804 116.973 118.700 0.128 0.000 2.708 92 N HA -0.280 4.460 4.740 -0.001 0.000 0.249 92 N C 0.279 175.860 175.510 0.118 0.000 1.097 92 N CA 1.610 54.714 53.050 0.090 0.000 0.710 92 N CB -0.759 37.763 38.487 0.058 0.000 1.032 92 N HN 0.657 nan 8.380 nan 0.000 0.551 93 H N -2.923 116.119 119.070 -0.045 0.000 1.943 93 H HA 0.214 4.769 4.556 -0.001 0.000 0.139 93 H C -0.510 174.685 175.328 -0.221 0.000 0.981 93 H CA 0.173 56.100 56.048 -0.202 0.000 0.749 93 H CB 0.201 29.721 29.762 -0.402 0.000 0.643 93 H HN 0.173 nan 8.280 nan 0.000 0.334 94 Y N 1.076 121.369 120.300 -0.011 0.000 2.334 94 Y HA 0.402 4.952 4.550 -0.001 0.000 0.325 94 Y C 0.174 176.072 175.900 -0.003 0.000 1.308 94 Y CA -0.649 57.426 58.100 -0.042 0.000 1.389 94 Y CB 0.547 39.033 38.460 0.044 0.000 1.328 94 Y HN 0.176 nan 8.280 nan 0.000 0.532 95 N N 0.051 118.890 118.700 0.232 0.000 2.399 95 N HA 0.415 5.154 4.740 -0.001 0.000 0.295 95 N C -0.888 174.680 175.510 0.098 0.000 1.048 95 N CA -0.645 52.451 53.050 0.078 0.000 0.886 95 N CB 1.542 40.075 38.487 0.076 0.000 1.185 95 N HN 0.634 nan 8.380 nan 0.000 0.487 96 T N -1.505 112.988 114.554 -0.102 0.000 2.924 96 T HA 0.630 4.979 4.350 -0.001 0.000 0.291 96 T C -1.159 173.323 174.700 -0.363 0.000 1.045 96 T CA -0.622 61.502 62.100 0.039 0.000 1.015 96 T CB 0.909 69.929 68.868 0.252 0.000 1.103 96 T HN 0.283 nan 8.240 nan 0.000 0.496 97 Y N 0.578 121.051 120.300 0.288 0.000 2.349 97 Y HA 0.546 5.096 4.550 -0.001 0.000 0.324 97 Y C -0.138 175.921 175.900 0.266 0.000 1.005 97 Y CA -1.136 57.080 58.100 0.192 0.000 1.240 97 Y CB 1.190 39.598 38.460 -0.087 0.000 1.117 97 Y HN 0.579 nan 8.280 nan 0.000 0.463 98 I N 2.222 122.941 120.570 0.248 0.000 2.385 98 I HA 0.200 4.369 4.170 -0.001 0.000 0.294 98 I C 0.464 176.723 176.117 0.235 0.000 0.988 98 I CA -0.742 60.569 61.300 0.019 0.000 1.265 98 I CB 1.593 39.426 38.000 -0.278 0.000 1.388 98 I HN 0.532 nan 8.210 nan 0.000 0.480 99 S N 5.961 121.795 115.700 0.222 0.000 2.509 99 S HA -0.027 4.442 4.470 -0.001 0.000 0.287 99 S C 1.208 175.740 174.600 -0.114 0.000 1.248 99 S CA -0.083 58.126 58.200 0.015 0.000 1.089 99 S CB 0.325 63.665 63.200 0.233 0.000 0.900 99 S HN 0.752 nan 8.310 nan 0.000 0.496 100 K N 4.090 124.352 120.400 -0.229 0.000 2.057 100 K HA -0.158 4.162 4.320 -0.001 0.000 0.207 100 K C 2.006 178.472 176.600 -0.224 0.000 1.049 100 K CA 1.610 57.789 56.287 -0.179 0.000 0.931 100 K CB -0.241 32.154 32.500 -0.173 0.000 0.714 100 K HN 0.595 nan 8.250 nan 0.000 0.440 101 K N 0.352 120.575 120.400 -0.295 0.000 2.103 101 K HA -0.156 4.164 4.320 -0.001 0.000 0.207 101 K C 0.805 177.007 176.600 -0.664 0.000 1.048 101 K CA 1.618 57.638 56.287 -0.446 0.000 0.930 101 K CB -0.041 32.167 32.500 -0.486 0.000 0.716 101 K HN 0.361 nan 8.250 nan 0.000 0.444 102 H N -1.001 117.920 119.070 -0.248 0.000 2.469 102 H HA 0.365 4.920 4.556 -0.001 0.000 0.286 102 H C 0.945 176.049 175.328 -0.374 0.000 1.106 102 H CA 0.424 56.204 56.048 -0.446 0.000 1.055 102 H CB 0.594 29.915 29.762 -0.736 0.000 1.618 102 H HN 0.275 nan 8.280 nan 0.000 0.559 103 A N 1.535 124.241 122.820 -0.189 0.000 1.978 103 A HA -0.193 4.127 4.320 -0.001 0.000 0.220 103 A C 2.319 179.826 177.584 -0.129 0.000 1.170 103 A CA 1.614 53.565 52.037 -0.144 0.000 0.636 103 A CB -0.021 18.916 19.000 -0.105 0.000 0.810 103 A HN 0.412 nan 8.150 nan 0.000 0.448 104 E N 0.893 121.009 120.200 -0.141 0.000 2.268 104 E HA -0.176 4.173 4.350 -0.001 0.000 0.195 104 E C 1.108 177.652 176.600 -0.093 0.000 0.995 104 E CA 1.432 57.774 56.400 -0.096 0.000 0.836 104 E CB -0.386 29.255 29.700 -0.098 0.000 0.763 104 E HN 0.669 nan 8.360 nan 0.000 0.491 105 K N 0.354 120.635 120.400 -0.199 0.000 2.374 105 K HA 0.095 4.415 4.320 -0.001 0.000 0.196 105 K C -0.310 176.303 176.600 0.021 0.000 1.023 105 K CA 0.039 56.221 56.287 -0.176 0.000 1.103 105 K CB 0.081 32.234 32.500 -0.579 0.000 0.848 105 K HN -0.054 nan 8.250 nan 0.000 0.528 106 N N 0.662 119.347 118.700 -0.024 0.000 2.727 106 N HA -0.159 4.581 4.740 -0.001 0.000 0.251 106 N C -1.645 173.944 175.510 0.131 0.000 1.040 106 N CA 0.742 53.770 53.050 -0.038 0.000 0.712 106 N CB -1.216 37.377 38.487 0.176 0.000 0.912 106 N HN 0.244 nan 8.380 nan 0.000 0.545 107 W N 0.700 121.908 121.300 -0.153 0.000 2.335 107 W HA 0.516 5.176 4.660 -0.001 0.000 0.307 107 W C 0.364 176.826 176.519 -0.094 0.000 1.117 107 W CA -0.545 56.790 57.345 -0.017 0.000 1.228 107 W CB -0.132 29.350 29.460 0.037 0.000 1.240 107 W HN -0.001 nan 8.180 nan 0.000 0.468 108 F N 1.324 121.419 119.950 0.241 0.000 2.523 108 F HA 0.501 5.028 4.527 -0.001 0.000 0.329 108 F C 0.377 176.289 175.800 0.186 0.000 1.061 108 F CA -1.403 56.712 58.000 0.192 0.000 0.967 108 F CB 0.586 39.630 39.000 0.075 0.000 1.218 108 F HN -0.273 nan 8.300 nan 0.000 0.480 109 V N 1.503 121.662 119.914 0.408 0.000 2.555 109 V HA 0.603 4.722 4.120 -0.001 0.000 0.286 109 V C 0.375 176.680 176.094 0.352 0.000 1.044 109 V CA 0.041 62.472 62.300 0.219 0.000 1.026 109 V CB 0.451 32.232 31.823 -0.071 0.000 0.981 109 V HN 0.888 nan 8.190 nan 0.000 0.480 110 G N 4.393 113.341 108.800 0.247 0.000 2.742 110 G HA2 0.659 4.618 3.960 -0.001 0.000 0.296 110 G HA3 0.659 4.618 3.960 -0.001 0.000 0.296 110 G C -1.738 173.212 174.900 0.083 0.000 1.436 110 G CA -0.710 44.498 45.100 0.180 0.000 0.928 110 G HN 0.570 nan 8.290 nan 0.000 0.520 111 L N 1.171 122.379 121.223 -0.025 0.000 2.362 111 L HA 0.498 4.837 4.340 -0.001 0.000 0.275 111 L C 0.356 177.136 176.870 -0.150 0.000 0.998 111 L CA -0.942 53.846 54.840 -0.085 0.000 0.820 111 L CB 2.383 44.392 42.059 -0.084 0.000 1.270 111 L HN 0.418 nan 8.230 nan 0.000 0.415 112 K N 1.468 121.782 120.400 -0.144 0.000 2.120 112 K HA 0.202 4.521 4.320 -0.001 0.000 0.245 112 K C 0.675 177.206 176.600 -0.114 0.000 1.024 112 K CA -0.471 55.738 56.287 -0.129 0.000 0.906 112 K CB 0.922 33.356 32.500 -0.110 0.000 1.051 112 K HN 0.419 nan 8.250 nan 0.000 0.491 113 K N 0.944 121.303 120.400 -0.070 0.000 2.280 113 K HA -0.154 4.166 4.320 -0.001 0.000 0.202 113 K C 1.158 177.802 176.600 0.073 0.000 1.047 113 K CA 1.505 57.791 56.287 -0.001 0.000 0.942 113 K CB -0.164 32.323 32.500 -0.022 0.000 0.739 113 K HN 0.499 nan 8.250 nan 0.000 0.457 114 N N -0.367 118.315 118.700 -0.030 0.000 2.383 114 N HA 0.016 4.756 4.740 -0.001 0.000 0.192 114 N C 0.903 176.285 175.510 -0.214 0.000 1.141 114 N CA 0.799 53.827 53.050 -0.036 0.000 0.851 114 N CB 0.608 39.071 38.487 -0.040 0.000 0.976 114 N HN 0.201 nan 8.380 nan 0.000 0.465 115 G N -0.545 107.906 108.800 -0.582 0.000 2.176 115 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.253 115 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.253 115 G C 0.064 174.721 174.900 -0.404 0.000 0.979 115 G CA 0.419 44.929 45.100 -0.983 0.000 0.641 115 G HN 0.874 nan 8.290 nan 0.000 0.530 116 S N -0.688 114.868 115.700 -0.240 0.000 2.610 116 S HA 0.637 5.106 4.470 -0.001 0.000 0.273 116 S C 0.663 175.192 174.600 -0.117 0.000 1.274 116 S CA -0.185 57.932 58.200 -0.139 0.000 1.023 116 S CB 1.819 64.960 63.200 -0.097 0.000 0.962 116 S HN 0.785 nan 8.310 nan 0.000 0.523 117 C N 2.594 121.850 119.300 -0.074 0.000 2.605 117 C HA 0.401 4.861 4.460 -0.001 0.000 0.404 117 C C 1.047 176.004 174.990 -0.054 0.000 1.284 117 C CA -0.598 58.393 59.018 -0.046 0.000 2.199 117 C CB -0.316 27.413 27.740 -0.018 0.000 2.647 117 C HN 0.832 nan 8.230 nan 0.000 0.604 118 K N 1.449 121.820 120.400 -0.048 0.000 2.185 118 K HA 0.309 4.628 4.320 -0.001 0.000 0.271 118 K C 0.239 176.789 176.600 -0.083 0.000 1.013 118 K CA -0.247 55.998 56.287 -0.070 0.000 0.943 118 K CB 0.714 33.169 32.500 -0.075 0.000 0.998 118 K HN 0.598 nan 8.250 nan 0.000 0.468 119 R N 0.717 121.139 120.500 -0.130 0.000 2.441 119 R HA 0.054 4.394 4.340 -0.001 0.000 0.284 119 R C 1.331 177.431 176.300 -0.335 0.000 1.070 119 R CA 0.202 56.176 56.100 -0.211 0.000 1.047 119 R CB 0.790 30.962 30.300 -0.214 0.000 1.016 119 R HN 0.889 nan 8.270 nan 0.000 0.477 120 G N 4.424 112.894 108.800 -0.550 0.000 2.649 120 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.220 120 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.220 120 G C -1.064 173.247 174.900 -0.981 0.000 1.189 120 G CA 0.622 45.199 45.100 -0.872 0.000 0.777 120 G HN 0.580 nan 8.290 nan 0.000 0.602 121 P HA -0.038 nan 4.420 nan 0.000 0.221 121 P C 1.642 178.886 177.300 -0.093 0.000 1.145 121 P CA 0.788 63.663 63.100 -0.374 0.000 0.795 121 P CB 0.111 31.675 31.700 -0.228 0.000 0.775 122 R N -0.943 119.471 120.500 -0.143 0.000 2.310 122 R HA 0.126 4.466 4.340 -0.001 0.000 0.202 122 R C 1.030 177.296 176.300 -0.057 0.000 0.933 122 R CA 0.503 56.573 56.100 -0.050 0.000 1.054 122 R CB -1.480 28.770 30.300 -0.082 0.000 0.985 122 R HN 0.301 nan 8.270 nan 0.000 0.489 123 T N -0.228 114.302 114.554 -0.040 0.000 2.927 123 T HA 0.525 4.874 4.350 -0.001 0.000 0.281 123 T C 0.093 174.818 174.700 0.042 0.000 0.998 123 T CA -0.595 61.453 62.100 -0.086 0.000 1.019 123 T CB 1.698 70.633 68.868 0.111 0.000 1.061 123 T HN 0.436 nan 8.240 nan 0.000 0.518 124 H N -1.335 117.761 119.070 0.044 0.000 2.969 124 H HA 0.207 4.762 4.556 -0.001 0.000 0.304 124 H C -1.668 173.574 175.328 -0.143 0.000 1.400 124 H CA -1.003 55.119 56.048 0.123 0.000 1.182 124 H CB -0.122 29.735 29.762 0.158 0.000 1.865 124 H HN 0.554 nan 8.280 nan 0.000 0.512 125 Y N 0.506 120.941 120.300 0.224 0.000 2.702 125 Y HA 0.250 4.800 4.550 -0.001 0.000 0.336 125 Y C 1.823 177.777 175.900 0.090 0.000 1.235 125 Y CA 2.821 60.946 58.100 0.042 0.000 1.492 125 Y CB 0.324 38.900 38.460 0.193 0.000 1.308 125 Y HN 1.056 nan 8.280 nan 0.000 0.589 126 G N 1.376 110.276 108.800 0.167 0.000 2.232 126 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.226 126 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.226 126 G C 0.108 175.009 174.900 0.002 0.000 0.996 126 G CA -0.219 44.946 45.100 0.108 0.000 0.626 126 G HN 0.548 nan 8.290 nan 0.000 0.509 127 Q N 0.202 119.929 119.800 -0.122 0.000 2.306 127 Q HA 0.483 4.823 4.340 -0.001 0.000 0.241 127 Q C 0.956 176.808 176.000 -0.247 0.000 0.948 127 Q CA -0.463 55.214 55.803 -0.211 0.000 0.886 127 Q CB 0.774 29.283 28.738 -0.381 0.000 1.227 127 Q HN 0.074 nan 8.270 nan 0.000 0.457 128 K N 0.751 121.013 120.400 -0.231 0.000 2.305 128 K HA -0.005 4.315 4.320 -0.001 0.000 0.199 128 K C 1.690 178.080 176.600 -0.350 0.000 1.047 128 K CA 0.820 56.935 56.287 -0.286 0.000 0.976 128 K CB -0.174 32.191 32.500 -0.224 0.000 0.765 128 K HN 0.660 nan 8.250 nan 0.000 0.474 129 A N 2.164 124.800 122.820 -0.306 0.000 2.024 129 A HA -0.124 4.196 4.320 -0.001 0.000 0.220 129 A C 2.043 179.418 177.584 -0.348 0.000 1.164 129 A CA 1.297 53.150 52.037 -0.307 0.000 0.643 129 A CB -0.727 18.135 19.000 -0.229 0.000 0.806 129 A HN 0.455 nan 8.150 nan 0.000 0.451 130 I N -3.056 117.312 120.570 -0.337 0.000 3.684 130 I HA 0.272 4.441 4.170 -0.001 0.000 0.304 130 I C -0.228 175.784 176.117 -0.176 0.000 1.278 130 I CA -0.112 61.062 61.300 -0.210 0.000 1.272 130 I CB -0.142 37.583 38.000 -0.459 0.000 1.029 130 I HN 0.004 nan 8.210 nan 0.000 0.458 131 L N 2.027 122.983 121.223 -0.445 0.000 2.265 131 L HA 0.464 4.803 4.340 -0.001 0.000 0.288 131 L C -0.914 175.672 176.870 -0.475 0.000 1.058 131 L CA -0.182 54.401 54.840 -0.429 0.000 0.809 131 L CB 0.583 42.109 42.059 -0.888 0.000 1.179 131 L HN 0.017 nan 8.230 nan 0.000 0.429 132 F N 3.315 123.334 119.950 0.115 0.000 2.579 132 F HA 0.648 5.175 4.527 -0.001 0.000 0.324 132 F C -0.182 175.804 175.800 0.309 0.000 1.058 132 F CA -0.679 57.446 58.000 0.208 0.000 0.944 132 F CB 1.935 41.090 39.000 0.257 0.000 1.245 132 F HN 0.167 nan 8.300 nan 0.000 0.477 133 L N 3.898 125.428 121.223 0.512 0.000 2.381 133 L HA 0.461 4.801 4.340 -0.001 0.000 0.274 133 L C -2.587 174.479 176.870 0.326 0.000 0.988 133 L CA -1.955 53.090 54.840 0.340 0.000 0.824 133 L CB 2.413 44.645 42.059 0.289 0.000 1.263 133 L HN 0.279 nan 8.230 nan 0.000 0.410 134 P HA 0.253 nan 4.420 nan 0.000 0.286 134 P C -1.023 176.356 177.300 0.132 0.000 1.321 134 P CA -0.127 63.085 63.100 0.186 0.000 0.790 134 P CB 0.719 32.507 31.700 0.146 0.000 0.897 135 L N 6.041 127.356 121.223 0.153 0.000 2.344 135 L HA 0.534 4.874 4.340 -0.001 0.000 0.272 135 L C -2.172 174.727 176.870 0.048 0.000 1.035 135 L CA -2.893 52.002 54.840 0.092 0.000 0.807 135 L CB 1.198 43.327 42.059 0.116 0.000 1.237 135 L HN 0.100 nan 8.230 nan 0.000 0.442 136 P HA 0.058 nan 4.420 nan 0.000 0.272 136 P C -0.412 176.873 177.300 -0.026 0.000 1.223 136 P CA -0.365 62.733 63.100 -0.003 0.000 0.784 136 P CB 0.734 32.428 31.700 -0.010 0.000 0.923 137 V N 0.000 119.892 119.914 -0.036 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.261 62.300 -0.065 0.000 1.235 137 V CB 0.000 31.788 31.823 -0.059 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556