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 1gan_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASAGVAVTNL NLKPGHCVEI KGSIPPDCKG FAVNLGEDAS NFLLHFNARF DATA SEQUENCE DLHGDVNKIV CNSKEADAWG SEQREGVFPF QQGAEVMVCF EYQTDKIIIK DATA SEQUENCE FSSGDQFSFP VRKVLPSIPF LSLEGLQFKS ITTE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.607 177.584 0.039 0.000 1.274 1 A CA 0.000 52.061 52.037 0.040 0.000 0.836 1 A CB 0.000 19.028 19.000 0.046 0.000 0.831 2 S N 0.920 116.647 115.700 0.044 0.000 2.351 2 S HA 0.305 4.775 4.470 -0.000 0.000 0.220 2 S C 1.016 175.642 174.600 0.044 0.000 1.035 2 S CA 1.539 59.764 58.200 0.041 0.000 1.031 2 S CB -0.429 62.797 63.200 0.044 0.000 0.928 2 S HN 2.116 nan 8.310 nan 0.000 0.433 3 A N 0.285 123.135 122.820 0.051 0.000 2.815 3 A HA 0.680 5.000 4.320 -0.000 0.000 0.318 3 A C 0.133 177.751 177.584 0.056 0.000 1.186 3 A CA -0.174 51.895 52.037 0.055 0.000 0.754 3 A CB 0.487 19.520 19.000 0.054 0.000 1.151 3 A HN 0.927 nan 8.150 nan 0.000 0.452 4 G N 1.285 110.108 108.800 0.038 0.000 4.574 4 G HA2 0.436 4.396 3.960 -0.000 0.000 0.236 4 G HA3 0.436 4.396 3.960 -0.000 0.000 0.236 4 G C -0.451 174.431 174.900 -0.030 0.000 1.733 4 G CA -0.214 44.899 45.100 0.022 0.000 0.605 4 G HN 0.614 nan 8.290 nan 0.000 0.352 5 V N 0.647 120.510 119.914 -0.085 0.000 2.872 5 V HA 0.520 4.640 4.120 -0.000 0.000 0.307 5 V C 0.799 176.760 176.094 -0.221 0.000 1.072 5 V CA 0.911 63.092 62.300 -0.198 0.000 1.148 5 V CB 1.466 33.050 31.823 -0.398 0.000 0.954 5 V HN 0.919 nan 8.190 nan 0.000 0.490 6 A N 4.729 127.405 122.820 -0.240 0.000 2.374 6 A HA 0.770 5.090 4.320 -0.000 0.000 0.305 6 A C -1.100 176.295 177.584 -0.314 0.000 1.053 6 A CA -0.478 51.368 52.037 -0.317 0.000 0.726 6 A CB 1.758 20.657 19.000 -0.167 0.000 1.229 6 A HN 0.594 nan 8.150 nan 0.000 0.431 7 V N 2.386 122.049 119.914 -0.418 0.000 2.459 7 V HA 0.728 4.848 4.120 -0.000 0.000 0.295 7 V C 0.305 176.272 176.094 -0.212 0.000 1.029 7 V CA -0.149 61.985 62.300 -0.276 0.000 0.874 7 V CB 1.700 33.369 31.823 -0.256 0.000 0.985 7 V HN 1.091 nan 8.190 nan 0.000 0.438 8 T N 0.663 115.181 114.554 -0.060 0.000 2.887 8 T HA 0.564 4.914 4.350 -0.000 0.000 0.288 8 T C 0.034 174.748 174.700 0.023 0.000 1.021 8 T CA -0.659 61.477 62.100 0.059 0.000 1.000 8 T CB 1.467 70.404 68.868 0.115 0.000 1.034 8 T HN 0.563 nan 8.240 nan 0.000 0.467 9 N N -0.225 118.502 118.700 0.045 0.000 2.780 9 N HA -0.125 4.615 4.740 -0.000 0.000 0.248 9 N C 0.429 175.940 175.510 0.001 0.000 1.102 9 N CA 0.660 53.722 53.050 0.021 0.000 0.697 9 N CB -1.505 36.989 38.487 0.012 0.000 1.028 9 N HN 0.707 nan 8.380 nan 0.000 0.554 10 L N 1.361 122.583 121.223 -0.002 0.000 2.042 10 L HA 0.025 4.365 4.340 -0.000 0.000 0.210 10 L C 1.160 178.020 176.870 -0.017 0.000 1.076 10 L CA 2.602 57.427 54.840 -0.024 0.000 0.749 10 L CB -0.439 41.597 42.059 -0.039 0.000 0.893 10 L HN 0.604 nan 8.230 nan 0.000 0.432 11 N N -0.906 117.793 118.700 -0.003 0.000 2.738 11 N HA -0.250 4.490 4.740 -0.000 0.000 0.249 11 N C -0.487 175.015 175.510 -0.014 0.000 1.047 11 N CA 0.373 53.420 53.050 -0.005 0.000 0.707 11 N CB -1.082 37.395 38.487 -0.017 0.000 0.937 11 N HN 0.279 nan 8.380 nan 0.000 0.545 12 L N 1.901 123.130 121.223 0.011 0.000 2.278 12 L HA 0.366 4.706 4.340 -0.000 0.000 0.287 12 L C -0.050 176.921 176.870 0.168 0.000 1.072 12 L CA 0.206 55.078 54.840 0.054 0.000 0.819 12 L CB 0.742 42.829 42.059 0.047 0.000 1.176 12 L HN 0.044 nan 8.230 nan 0.000 0.435 13 K N 5.561 126.058 120.400 0.161 0.000 2.185 13 K HA 0.573 4.893 4.320 -0.000 0.000 0.240 13 K C -2.461 174.333 176.600 0.324 0.000 0.983 13 K CA -1.927 54.508 56.287 0.246 0.000 0.873 13 K CB 0.658 33.209 32.500 0.084 0.000 1.118 13 K HN 0.361 nan 8.250 nan 0.000 0.441 14 P HA -0.077 nan 4.420 nan 0.000 0.264 14 P C 0.401 177.680 177.300 -0.036 0.000 1.183 14 P CA 1.095 64.019 63.100 -0.294 0.000 0.763 14 P CB 0.362 31.847 31.700 -0.357 0.000 0.807 15 G N 0.556 109.293 108.800 -0.104 0.000 2.157 15 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.239 15 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.239 15 G C 0.151 174.913 174.900 -0.230 0.000 0.982 15 G CA -0.337 44.679 45.100 -0.140 0.000 0.650 15 G HN 0.661 nan 8.290 nan 0.000 0.527 16 H N -0.860 118.233 119.070 0.038 0.000 2.812 16 H HA 0.745 5.301 4.556 -0.000 0.000 0.355 16 H C 0.349 175.732 175.328 0.092 0.000 1.207 16 H CA 0.222 56.306 56.048 0.061 0.000 1.217 16 H CB 2.167 31.972 29.762 0.071 0.000 1.874 16 H HN 0.815 nan 8.280 nan 0.000 0.581 17 C N -0.656 118.766 119.300 0.205 0.000 3.241 17 C HA 0.747 5.207 4.460 -0.000 0.000 0.312 17 C C -0.645 174.420 174.990 0.126 0.000 1.350 17 C CA -0.881 58.226 59.018 0.149 0.000 1.415 17 C CB 1.121 28.907 27.740 0.076 0.000 1.770 17 C HN 0.565 nan 8.230 nan 0.000 0.466 18 V N 1.186 121.176 119.914 0.126 0.000 2.638 18 V HA 0.675 4.795 4.120 -0.000 0.000 0.306 18 V C -0.673 175.499 176.094 0.129 0.000 1.052 18 V CA 0.127 62.490 62.300 0.105 0.000 0.885 18 V CB 1.547 33.414 31.823 0.073 0.000 0.999 18 V HN 1.131 nan 8.190 nan 0.000 0.424 19 E N 6.671 126.920 120.200 0.081 0.000 2.166 19 E HA 0.491 4.841 4.350 -0.000 0.000 0.275 19 E C -1.487 175.160 176.600 0.079 0.000 0.941 19 E CA -0.775 55.659 56.400 0.057 0.000 0.784 19 E CB 1.609 31.316 29.700 0.012 0.000 1.115 19 E HN 0.622 nan 8.360 nan 0.000 0.399 20 I N 3.695 124.322 120.570 0.095 0.000 2.441 20 I HA 0.355 4.525 4.170 -0.000 0.000 0.295 20 I C -0.193 175.949 176.117 0.042 0.000 0.994 20 I CA -0.734 60.625 61.300 0.098 0.000 1.144 20 I CB 1.479 39.564 38.000 0.142 0.000 1.314 20 I HN 0.523 nan 8.210 nan 0.000 0.445 21 K N 3.594 124.000 120.400 0.009 0.000 2.376 21 K HA 0.746 5.066 4.320 -0.000 0.000 0.257 21 K C -0.145 176.399 176.600 -0.093 0.000 0.939 21 K CA -0.452 55.806 56.287 -0.049 0.000 0.809 21 K CB 2.761 35.216 32.500 -0.075 0.000 1.121 21 K HN 0.913 nan 8.250 nan 0.000 0.425 22 G N 0.260 108.992 108.800 -0.113 0.000 2.788 22 G HA2 0.554 4.514 3.960 -0.000 0.000 0.293 22 G HA3 0.554 4.514 3.960 -0.000 0.000 0.293 22 G C -1.411 173.398 174.900 -0.152 0.000 1.392 22 G CA -0.697 44.317 45.100 -0.144 0.000 0.810 22 G HN 0.488 nan 8.290 nan 0.000 0.508 23 S N -1.046 114.565 115.700 -0.148 0.000 2.536 23 S HA 0.683 5.153 4.470 -0.000 0.000 0.287 23 S C -0.826 173.698 174.600 -0.126 0.000 1.101 23 S CA -0.699 57.432 58.200 -0.114 0.000 0.950 23 S CB 1.744 64.899 63.200 -0.076 0.000 1.056 23 S HN 0.615 nan 8.310 nan 0.000 0.481 24 I N 2.372 122.887 120.570 -0.091 0.000 2.304 24 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 24 I C -2.464 173.647 176.117 -0.010 0.000 1.018 24 I CA -2.366 58.910 61.300 -0.040 0.000 1.260 24 I CB 0.877 38.921 38.000 0.073 0.000 1.390 24 I HN 0.353 nan 8.210 nan 0.000 0.475 25 P HA -0.017 nan 4.420 nan 0.000 0.265 25 P C -1.759 175.525 177.300 -0.027 0.000 1.187 25 P CA -0.798 62.300 63.100 -0.002 0.000 0.766 25 P CB 0.117 31.829 31.700 0.021 0.000 0.820 26 P HA -0.132 nan 4.420 nan 0.000 0.221 26 P C -0.055 177.203 177.300 -0.070 0.000 1.150 26 P CA 1.499 64.559 63.100 -0.068 0.000 0.800 26 P CB 0.101 31.772 31.700 -0.047 0.000 0.787 27 D N -0.538 119.842 120.400 -0.033 0.000 2.352 27 D HA 0.037 4.677 4.640 -0.000 0.000 0.236 27 D C 0.347 176.650 176.300 0.005 0.000 1.148 27 D CA -0.008 53.981 54.000 -0.018 0.000 0.844 27 D CB -0.686 40.113 40.800 -0.003 0.000 0.933 27 D HN 0.189 nan 8.370 nan 0.000 0.507 28 C N 1.040 120.344 119.300 0.008 0.000 2.285 28 C HA 0.268 4.728 4.460 -0.000 0.000 0.335 28 C C 1.354 176.440 174.990 0.159 0.000 1.267 28 C CA -0.785 58.291 59.018 0.097 0.000 1.762 28 C CB 0.327 28.167 27.740 0.168 0.000 2.365 28 C HN 0.247 nan 8.230 nan 0.000 0.527 29 K N 3.883 124.394 120.400 0.186 0.000 2.459 29 K HA 0.347 4.667 4.320 -0.000 0.000 0.193 29 K C 0.936 177.743 176.600 0.345 0.000 1.030 29 K CA 0.749 57.167 56.287 0.218 0.000 1.026 29 K CB 0.202 32.748 32.500 0.077 0.000 0.809 29 K HN 1.014 nan 8.250 nan 0.000 0.504 30 G N 1.385 110.411 108.800 0.378 0.000 2.325 30 G HA2 0.342 4.302 3.960 -0.000 0.000 0.297 30 G HA3 0.342 4.302 3.960 -0.000 0.000 0.297 30 G C -1.881 173.147 174.900 0.215 0.000 1.448 30 G CA -1.091 44.120 45.100 0.185 0.000 0.838 30 G HN 0.108 nan 8.290 nan 0.000 0.579 31 F N -0.865 119.065 119.950 -0.035 0.000 2.613 31 F HA 0.967 5.494 4.527 -0.000 0.000 0.314 31 F C -0.260 175.498 175.800 -0.070 0.000 1.075 31 F CA -1.200 56.787 58.000 -0.021 0.000 0.945 31 F CB 1.767 40.756 39.000 -0.018 0.000 1.310 31 F HN 1.268 nan 8.300 nan 0.000 0.467 32 A N 1.688 124.632 122.820 0.207 0.000 2.475 32 A HA 0.828 5.147 4.320 -0.000 0.000 0.301 32 A C -1.984 175.706 177.584 0.176 0.000 1.059 32 A CA -0.902 51.161 52.037 0.044 0.000 0.710 32 A CB 1.820 20.797 19.000 -0.038 0.000 1.288 32 A HN 0.899 nan 8.150 nan 0.000 0.408 33 V N 2.917 122.913 119.914 0.136 0.000 2.487 33 V HA 0.434 4.554 4.120 -0.000 0.000 0.298 33 V C -0.817 175.169 176.094 -0.181 0.000 1.028 33 V CA -0.880 61.420 62.300 0.001 0.000 0.860 33 V CB 1.806 33.631 31.823 0.004 0.000 0.991 33 V HN 0.878 nan 8.190 nan 0.000 0.427 34 N N 5.142 123.664 118.700 -0.297 0.000 2.342 34 N HA 0.666 5.406 4.740 -0.000 0.000 0.293 34 N C -1.277 174.003 175.510 -0.383 0.000 1.026 34 N CA -0.427 52.339 53.050 -0.473 0.000 0.857 34 N CB 2.903 40.828 38.487 -0.937 0.000 1.256 34 N HN 0.471 nan 8.380 nan 0.000 0.484 35 L N 1.228 122.289 121.223 -0.270 0.000 2.381 35 L HA 0.771 5.111 4.340 -0.000 0.000 0.274 35 L C 0.595 177.517 176.870 0.086 0.000 0.988 35 L CA -0.481 54.277 54.840 -0.137 0.000 0.824 35 L CB 1.923 43.836 42.059 -0.243 0.000 1.263 35 L HN 0.718 nan 8.230 nan 0.000 0.410 36 G N 1.870 110.802 108.800 0.219 0.000 2.435 36 G HA2 0.182 4.142 3.960 -0.000 0.000 0.296 36 G HA3 0.182 4.142 3.960 -0.000 0.000 0.296 36 G C -0.242 174.765 174.900 0.179 0.000 1.240 36 G CA -0.302 44.949 45.100 0.252 0.000 0.872 36 G HN 0.514 nan 8.290 nan 0.000 0.480 37 E N -0.236 120.006 120.200 0.069 0.000 2.166 37 E HA 0.243 4.593 4.350 -0.000 0.000 0.192 37 E C 0.066 176.573 176.600 -0.154 0.000 0.967 37 E CA 1.308 57.696 56.400 -0.019 0.000 0.840 37 E CB 0.292 29.961 29.700 -0.053 0.000 0.795 37 E HN 0.611 nan 8.360 nan 0.000 0.470 38 D N -2.592 117.585 120.400 -0.371 0.000 2.792 38 D HA 0.261 4.901 4.640 -0.000 0.000 0.335 38 D C -0.219 175.550 176.300 -0.885 0.000 1.353 38 D CA -0.325 53.226 54.000 -0.748 0.000 0.839 38 D CB 0.244 40.798 40.800 -0.410 0.000 1.396 38 D HN -0.104 nan 8.370 nan 0.000 0.479 39 A N -0.574 121.759 122.820 -0.812 0.000 2.259 39 A HA 0.088 4.408 4.320 -0.000 0.000 0.212 39 A C 1.439 178.649 177.584 -0.624 0.000 1.178 39 A CA 1.314 53.070 52.037 -0.468 0.000 0.734 39 A CB -0.653 18.235 19.000 -0.187 0.000 0.774 39 A HN 0.335 nan 8.150 nan 0.000 0.481 40 S N -0.431 114.885 115.700 -0.640 0.000 2.603 40 S HA 0.168 4.638 4.470 -0.000 0.000 0.232 40 S C 0.066 174.249 174.600 -0.696 0.000 1.016 40 S CA -0.479 57.333 58.200 -0.646 0.000 0.976 40 S CB 0.150 63.110 63.200 -0.400 0.000 0.921 40 S HN 0.612 nan 8.310 nan 0.000 0.516 41 N N 1.288 119.585 118.700 -0.672 0.000 2.549 41 N HA 0.357 5.097 4.740 -0.000 0.000 0.281 41 N C -1.968 173.420 175.510 -0.204 0.000 1.084 41 N CA -0.158 52.648 53.050 -0.408 0.000 0.862 41 N CB 1.254 39.607 38.487 -0.224 0.000 1.333 41 N HN 0.025 nan 8.380 nan 0.000 0.523 42 F N 1.450 121.365 119.950 -0.057 0.000 2.458 42 F HA 0.345 4.872 4.527 -0.000 0.000 0.336 42 F C 1.183 177.039 175.800 0.094 0.000 1.114 42 F CA -0.987 57.041 58.000 0.046 0.000 0.987 42 F CB 1.495 40.569 39.000 0.124 0.000 1.130 42 F HN 0.284 nan 8.300 nan 0.000 0.458 43 L N 2.679 124.073 121.223 0.286 0.000 2.131 43 L HA 0.243 4.583 4.340 -0.000 0.000 0.206 43 L C -0.239 176.827 176.870 0.326 0.000 1.087 43 L CA 1.402 56.382 54.840 0.235 0.000 0.767 43 L CB -0.059 42.065 42.059 0.108 0.000 0.917 43 L HN 0.513 nan 8.230 nan 0.000 0.441 44 L N -1.077 120.282 121.223 0.227 0.000 2.464 44 L HA 0.381 4.721 4.340 -0.000 0.000 0.266 44 L C -1.503 175.417 176.870 0.085 0.000 0.965 44 L CA -0.542 54.372 54.840 0.122 0.000 0.833 44 L CB 1.429 43.509 42.059 0.035 0.000 1.296 44 L HN 0.228 nan 8.230 nan 0.000 0.405 45 H N 4.535 123.612 119.070 0.011 0.000 2.762 45 H HA 0.454 5.009 4.556 -0.000 0.000 0.310 45 H C -1.980 173.346 175.328 -0.003 0.000 1.004 45 H CA -0.545 55.516 56.048 0.022 0.000 1.267 45 H CB 0.958 30.899 29.762 0.299 0.000 1.437 45 H HN 0.558 nan 8.280 nan 0.000 0.498 46 F N 5.682 125.396 119.950 -0.394 0.000 2.361 46 F HA 0.337 4.863 4.527 -0.000 0.000 0.364 46 F C -0.761 174.761 175.800 -0.463 0.000 1.120 46 F CA -0.470 57.373 58.000 -0.262 0.000 1.102 46 F CB 0.402 39.448 39.000 0.077 0.000 1.183 46 F HN 0.660 nan 8.300 nan 0.000 0.476 47 N N 5.126 123.283 118.700 -0.905 0.000 2.518 47 N HA 0.544 5.284 4.740 -0.000 0.000 0.254 47 N C -1.222 173.777 175.510 -0.852 0.000 0.979 47 N CA -0.531 52.041 53.050 -0.796 0.000 0.930 47 N CB 0.992 39.136 38.487 -0.571 0.000 1.152 47 N HN 0.708 nan 8.380 nan 0.000 0.505 48 A N 3.973 126.131 122.820 -1.103 0.000 2.310 48 A HA 0.351 4.670 4.320 -0.000 0.000 0.300 48 A C -0.007 177.208 177.584 -0.615 0.000 1.269 48 A CA -0.336 51.114 52.037 -0.979 0.000 0.909 48 A CB 0.180 18.169 19.000 -1.683 0.000 1.144 48 A HN 0.723 nan 8.150 nan 0.000 0.540 49 R N 2.390 122.744 120.500 -0.244 0.000 2.255 49 R HA 0.433 4.773 4.340 -0.000 0.000 0.326 49 R C -0.537 175.678 176.300 -0.141 0.000 0.986 49 R CA -0.326 55.676 56.100 -0.163 0.000 0.847 49 R CB 0.762 30.999 30.300 -0.105 0.000 1.111 49 R HN 0.742 nan 8.270 nan 0.000 0.452 50 F N 0.276 120.269 119.950 0.071 0.000 2.219 50 F HA 0.046 4.573 4.527 -0.000 0.000 0.294 50 F C 0.893 176.639 175.800 -0.090 0.000 1.086 50 F CA 0.738 58.740 58.000 0.003 0.000 1.330 50 F CB 0.464 39.525 39.000 0.101 0.000 1.047 50 F HN 0.357 nan 8.300 nan 0.000 0.495 51 D N 0.253 120.733 120.400 0.133 0.000 2.474 51 D HA 0.258 4.898 4.640 -0.000 0.000 0.234 51 D C -1.836 174.454 176.300 -0.017 0.000 1.323 51 D CA 0.075 54.092 54.000 0.027 0.000 0.915 51 D CB 0.438 41.257 40.800 0.032 0.000 1.487 51 D HN -0.018 nan 8.370 nan 0.000 0.524 52 L N 3.096 124.281 121.223 -0.063 0.000 2.493 52 L HA 0.405 4.745 4.340 -0.000 0.000 0.265 52 L C -0.132 176.654 176.870 -0.139 0.000 0.954 52 L CA -0.080 54.652 54.840 -0.181 0.000 0.844 52 L CB 1.336 43.308 42.059 -0.145 0.000 1.302 52 L HN 0.501 nan 8.230 nan 0.000 0.405 53 H N 3.818 122.875 119.070 -0.022 0.000 2.781 53 H HA -0.122 4.434 4.556 -0.000 0.000 0.301 53 H C 1.252 176.558 175.328 -0.037 0.000 1.124 53 H CA 1.531 57.560 56.048 -0.032 0.000 1.154 53 H CB -1.171 28.561 29.762 -0.051 0.000 1.355 53 H HN 1.232 nan 8.280 nan 0.000 0.385 54 G N -1.195 107.616 108.800 0.019 0.000 2.234 54 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.235 54 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.235 54 G C -0.041 174.848 174.900 -0.019 0.000 0.997 54 G CA 0.103 45.205 45.100 0.002 0.000 0.623 54 G HN 0.533 nan 8.290 nan 0.000 0.514 55 D N 0.766 121.154 120.400 -0.019 0.000 2.264 55 D HA 0.476 5.116 4.640 -0.000 0.000 0.250 55 D C -0.162 176.088 176.300 -0.084 0.000 1.113 55 D CA 0.203 54.169 54.000 -0.056 0.000 0.871 55 D CB 2.207 42.972 40.800 -0.058 0.000 1.167 55 D HN 0.111 nan 8.370 nan 0.000 0.447 56 V N 3.800 123.642 119.914 -0.120 0.000 2.407 56 V HA 0.126 4.246 4.120 -0.000 0.000 0.291 56 V C 0.054 175.970 176.094 -0.297 0.000 1.018 56 V CA -0.893 61.316 62.300 -0.151 0.000 0.842 56 V CB 1.306 33.066 31.823 -0.103 0.000 0.996 56 V HN 0.567 nan 8.190 nan 0.000 0.426 57 N N 3.076 121.466 118.700 -0.517 0.000 2.738 57 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 57 N C -0.355 174.584 175.510 -0.952 0.000 1.047 57 N CA 0.988 53.269 53.050 -1.281 0.000 0.707 57 N CB -0.680 37.237 38.487 -0.950 0.000 0.937 57 N HN 0.774 nan 8.380 nan 0.000 0.545 58 K N 0.083 120.228 120.400 -0.424 0.000 2.371 58 K HA 0.548 4.868 4.320 -0.000 0.000 0.251 58 K C -0.002 176.599 176.600 0.002 0.000 0.934 58 K CA -0.655 55.566 56.287 -0.109 0.000 0.798 58 K CB 1.875 34.298 32.500 -0.128 0.000 1.204 58 K HN 0.026 nan 8.250 nan 0.000 0.427 59 I N 3.053 123.608 120.570 -0.024 0.000 2.315 59 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 59 I C -0.546 175.426 176.117 -0.242 0.000 1.006 59 I CA -0.912 60.259 61.300 -0.216 0.000 1.265 59 I CB 1.450 39.314 38.000 -0.226 0.000 1.387 59 I HN 0.136 nan 8.210 nan 0.000 0.475 60 V N 6.146 125.883 119.914 -0.295 0.000 2.417 60 V HA 0.356 4.476 4.120 -0.000 0.000 0.291 60 V C -0.313 175.635 176.094 -0.243 0.000 1.024 60 V CA -0.464 61.709 62.300 -0.211 0.000 0.861 60 V CB 1.641 33.362 31.823 -0.170 0.000 0.985 60 V HN 0.790 nan 8.190 nan 0.000 0.436 61 C N 4.767 123.991 119.300 -0.127 0.000 2.456 61 C HA 0.813 5.273 4.460 -0.000 0.000 0.325 61 C C 0.125 175.105 174.990 -0.017 0.000 1.217 61 C CA -0.428 58.490 59.018 -0.168 0.000 1.687 61 C CB 1.356 28.972 27.740 -0.207 0.000 2.270 61 C HN 0.966 nan 8.230 nan 0.000 0.499 62 N N 0.165 118.873 118.700 0.013 0.000 3.116 62 N HA 0.544 5.284 4.740 -0.000 0.000 0.244 62 N C -1.112 174.675 175.510 0.461 0.000 1.485 62 N CA -0.182 53.068 53.050 0.334 0.000 0.884 62 N CB 2.156 40.807 38.487 0.274 0.000 1.415 62 N HN 0.759 nan 8.380 nan 0.000 0.524 63 S N -0.233 115.804 115.700 0.562 0.000 2.648 63 S HA 0.718 5.188 4.470 -0.000 0.000 0.305 63 S C -0.795 174.065 174.600 0.433 0.000 1.094 63 S CA -0.719 57.781 58.200 0.500 0.000 0.983 63 S CB 2.425 65.878 63.200 0.422 0.000 1.101 63 S HN 0.554 nan 8.310 nan 0.000 0.514 64 K N 0.277 120.810 120.400 0.221 0.000 2.482 64 K HA 0.394 4.714 4.320 -0.000 0.000 0.251 64 K C -1.747 174.729 176.600 -0.206 0.000 0.936 64 K CA -0.211 55.977 56.287 -0.165 0.000 0.791 64 K CB 1.809 33.884 32.500 -0.710 0.000 1.213 64 K HN 0.852 nan 8.250 nan 0.000 0.428 65 E N 2.705 122.779 120.200 -0.210 0.000 2.220 65 E HA 0.423 4.773 4.350 -0.000 0.000 0.256 65 E C -0.910 175.561 176.600 -0.216 0.000 0.881 65 E CA -0.200 56.097 56.400 -0.171 0.000 0.766 65 E CB 1.346 31.001 29.700 -0.075 0.000 1.187 65 E HN 0.796 nan 8.360 nan 0.000 0.419 66 A N 5.064 127.737 122.820 -0.245 0.000 2.791 66 A HA -0.220 4.099 4.320 -0.000 0.000 0.292 66 A C 0.507 177.925 177.584 -0.277 0.000 1.487 66 A CA 1.072 52.972 52.037 -0.229 0.000 0.760 66 A CB -1.900 17.008 19.000 -0.153 0.000 1.031 66 A HN 0.975 nan 8.150 nan 0.000 0.503 67 D N -3.800 116.355 120.400 -0.409 0.000 3.079 67 D HA -0.215 4.425 4.640 -0.000 0.000 0.214 67 D C 0.225 176.243 176.300 -0.470 0.000 1.145 67 D CA 2.063 55.776 54.000 -0.479 0.000 0.958 67 D CB -1.545 39.053 40.800 -0.336 0.000 1.117 67 D HN 1.996 nan 8.370 nan 0.000 0.416 68 A N 0.095 122.686 122.820 -0.382 0.000 2.273 68 A HA 0.494 4.814 4.320 -0.000 0.000 0.315 68 A C -0.158 177.297 177.584 -0.215 0.000 1.256 68 A CA -0.561 51.330 52.037 -0.243 0.000 0.851 68 A CB 0.498 19.431 19.000 -0.113 0.000 1.172 68 A HN 0.166 nan 8.150 nan 0.000 0.508 69 W N 2.248 123.523 121.300 -0.042 0.000 2.181 69 W HA 0.394 5.054 4.660 0.000 0.000 0.335 69 W C 1.143 177.671 176.519 0.016 0.000 1.310 69 W CA 0.753 58.088 57.345 -0.018 0.000 1.226 69 W CB 0.946 30.386 29.460 -0.035 0.000 1.155 69 W HN 0.917 nan 8.180 nan 0.000 0.565 70 G N 0.739 109.757 108.800 0.364 0.000 2.582 70 G HA2 0.243 4.203 3.960 -0.000 0.000 0.232 70 G HA3 0.243 4.203 3.960 -0.000 0.000 0.232 70 G C -0.713 174.314 174.900 0.212 0.000 1.458 70 G CA -0.769 44.476 45.100 0.241 0.000 1.062 70 G HN 0.369 nan 8.290 nan 0.000 0.566 71 S N 0.735 116.542 115.700 0.178 0.000 2.448 71 S HA 0.215 4.685 4.470 -0.000 0.000 0.279 71 S C 0.081 174.788 174.600 0.180 0.000 1.195 71 S CA -0.148 58.136 58.200 0.140 0.000 1.051 71 S CB 0.754 64.016 63.200 0.103 0.000 0.948 71 S HN 0.460 nan 8.310 nan 0.000 0.493 72 E N 2.158 122.435 120.200 0.129 0.000 2.398 72 E HA 0.103 4.453 4.350 -0.000 0.000 0.263 72 E C 0.058 176.740 176.600 0.136 0.000 1.046 72 E CA -0.000 56.471 56.400 0.119 0.000 0.908 72 E CB 0.537 30.252 29.700 0.025 0.000 0.963 72 E HN 0.521 nan 8.360 nan 0.000 0.431 73 Q N 2.646 122.551 119.800 0.175 0.000 2.337 73 Q HA 0.341 4.681 4.340 -0.000 0.000 0.270 73 Q C -1.170 174.858 176.000 0.047 0.000 1.043 73 Q CA -0.682 55.216 55.803 0.158 0.000 0.794 73 Q CB 1.238 30.183 28.738 0.344 0.000 1.281 73 Q HN 0.393 nan 8.270 nan 0.000 0.446 74 R N 2.086 122.578 120.500 -0.014 0.000 2.664 74 R HA 0.493 4.833 4.340 -0.000 0.000 0.286 74 R C -0.875 175.345 176.300 -0.132 0.000 0.967 74 R CA -0.893 55.158 56.100 -0.081 0.000 0.933 74 R CB 1.660 31.921 30.300 -0.065 0.000 1.146 74 R HN 0.565 nan 8.270 nan 0.000 0.468 75 E N 0.190 120.272 120.200 -0.196 0.000 2.256 75 E HA 0.219 4.569 4.350 -0.000 0.000 0.267 75 E C 0.477 177.001 176.600 -0.126 0.000 0.892 75 E CA -0.552 55.704 56.400 -0.239 0.000 0.775 75 E CB 2.114 31.509 29.700 -0.508 0.000 1.207 75 E HN 0.858 nan 8.360 nan 0.000 0.420 76 G N 1.225 109.974 108.800 -0.085 0.000 2.396 76 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.214 76 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.214 76 G C 0.602 175.494 174.900 -0.013 0.000 1.166 76 G CA 0.161 45.235 45.100 -0.043 0.000 0.793 76 G HN 0.306 nan 8.290 nan 0.000 0.533 77 V N 0.399 120.309 119.914 -0.007 0.000 2.763 77 V HA 0.322 4.442 4.120 -0.000 0.000 0.306 77 V C -0.482 175.609 176.094 -0.005 0.000 1.059 77 V CA 0.407 62.706 62.300 -0.001 0.000 1.138 77 V CB 0.799 32.640 31.823 0.030 0.000 0.940 77 V HN 0.248 nan 8.190 nan 0.000 0.489 78 F N 6.940 126.731 119.950 -0.266 0.000 3.167 78 F HA 0.431 4.958 4.527 -0.000 0.000 0.389 78 F C -2.144 173.365 175.800 -0.485 0.000 1.233 78 F CA -1.478 56.299 58.000 -0.373 0.000 1.238 78 F CB 1.796 40.688 39.000 -0.180 0.000 1.971 78 F HN 0.421 nan 8.300 nan 0.000 0.651 79 P HA 0.232 nan 4.420 nan 0.000 0.228 79 P C -1.150 175.698 177.300 -0.754 0.000 1.764 79 P CA 0.250 62.926 63.100 -0.707 0.000 0.929 79 P CB -0.411 30.889 31.700 -0.668 0.000 1.675 80 F N -0.358 119.489 119.950 -0.171 0.000 2.577 80 F HA 0.593 5.120 4.527 -0.000 0.000 0.318 80 F C 0.391 176.407 175.800 0.360 0.000 1.065 80 F CA -1.039 56.954 58.000 -0.011 0.000 0.929 80 F CB 2.136 40.975 39.000 -0.268 0.000 1.237 80 F HN -0.127 nan 8.300 nan 0.000 0.468 81 Q N 1.664 121.797 119.800 0.555 0.000 2.289 81 Q HA 0.336 4.676 4.340 -0.000 0.000 0.270 81 Q C -1.276 174.870 176.000 0.244 0.000 1.038 81 Q CA -0.805 55.237 55.803 0.399 0.000 0.812 81 Q CB 2.112 30.978 28.738 0.212 0.000 1.300 81 Q HN 0.736 nan 8.270 nan 0.000 0.427 82 Q N 0.819 120.586 119.800 -0.055 0.000 2.414 82 Q HA 0.131 4.471 4.340 -0.000 0.000 0.288 82 Q C 0.954 176.915 176.000 -0.066 0.000 1.086 82 Q CA 1.848 57.505 55.803 -0.243 0.000 0.943 82 Q CB 0.316 28.768 28.738 -0.476 0.000 1.282 82 Q HN 1.031 nan 8.270 nan 0.000 0.438 83 G N 0.314 109.084 108.800 -0.050 0.000 2.257 83 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.267 83 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.267 83 G C 0.327 175.229 174.900 0.003 0.000 0.984 83 G CA 0.216 45.301 45.100 -0.025 0.000 0.626 83 G HN 0.906 nan 8.290 nan 0.000 0.540 84 A N -0.219 122.625 122.820 0.039 0.000 2.249 84 A HA 0.759 5.079 4.320 -0.000 0.000 0.281 84 A C 0.445 178.049 177.584 0.033 0.000 1.127 84 A CA 0.728 52.797 52.037 0.053 0.000 0.833 84 A CB 0.506 19.568 19.000 0.103 0.000 1.140 84 A HN 0.639 nan 8.150 nan 0.000 0.502 85 E N -1.529 118.689 120.200 0.031 0.000 2.292 85 E HA 0.610 4.960 4.350 -0.000 0.000 0.258 85 E C -1.476 175.140 176.600 0.027 0.000 1.115 85 E CA -0.438 55.962 56.400 -0.001 0.000 0.929 85 E CB 1.317 31.014 29.700 -0.005 0.000 1.161 85 E HN 0.344 nan 8.360 nan 0.000 0.453 86 V N 2.398 122.303 119.914 -0.015 0.000 2.777 86 V HA 0.333 4.453 4.120 -0.000 0.000 0.306 86 V C -1.080 175.035 176.094 0.035 0.000 1.112 86 V CA -0.628 61.690 62.300 0.030 0.000 0.917 86 V CB 1.832 33.547 31.823 -0.180 0.000 1.018 86 V HN 0.741 nan 8.190 nan 0.000 0.426 87 M N 6.230 125.902 119.600 0.119 0.000 2.090 87 M HA 0.721 5.201 4.480 -0.000 0.000 0.277 87 M C -2.034 174.329 176.300 0.104 0.000 0.935 87 M CA -0.290 55.055 55.300 0.074 0.000 0.966 87 M CB 1.424 34.049 32.600 0.041 0.000 1.635 87 M HN 0.435 nan 8.290 nan 0.000 0.446 88 V N 3.174 123.102 119.914 0.024 0.000 2.680 88 V HA 0.657 4.777 4.120 -0.000 0.000 0.309 88 V C -0.624 175.255 176.094 -0.358 0.000 1.052 88 V CA -0.773 61.408 62.300 -0.198 0.000 0.908 88 V CB 1.812 33.464 31.823 -0.286 0.000 1.001 88 V HN 0.937 nan 8.190 nan 0.000 0.431 89 C N 3.502 122.435 119.300 -0.612 0.000 2.507 89 C HA 0.784 5.244 4.460 -0.000 0.000 0.319 89 C C -0.646 173.883 174.990 -0.768 0.000 1.208 89 C CA -0.691 58.059 59.018 -0.447 0.000 1.619 89 C CB 0.909 28.482 27.740 -0.279 0.000 2.230 89 C HN 0.732 nan 8.230 nan 0.000 0.492 90 F N 1.507 121.344 119.950 -0.188 0.000 2.477 90 F HA 0.452 4.979 4.527 -0.000 0.000 0.335 90 F C 0.241 176.000 175.800 -0.068 0.000 1.130 90 F CA -0.393 57.508 58.000 -0.166 0.000 0.948 90 F CB 1.091 40.005 39.000 -0.144 0.000 1.154 90 F HN 0.541 nan 8.300 nan 0.000 0.439 91 E N 3.167 123.414 120.200 0.078 0.000 2.129 91 E HA 0.157 4.507 4.350 -0.000 0.000 0.268 91 E C -1.670 175.046 176.600 0.194 0.000 0.900 91 E CA -0.841 55.615 56.400 0.094 0.000 0.755 91 E CB 1.049 30.748 29.700 -0.001 0.000 1.117 91 E HN 0.573 nan 8.360 nan 0.000 0.410 92 Y N 4.334 124.680 120.300 0.076 0.000 2.404 92 Y HA 0.230 4.780 4.550 -0.000 0.000 0.344 92 Y C -0.704 175.235 175.900 0.066 0.000 0.995 92 Y CA -0.327 57.824 58.100 0.085 0.000 1.201 92 Y CB 0.579 39.096 38.460 0.097 0.000 1.151 92 Y HN 0.526 nan 8.280 nan 0.000 0.517 93 Q N 2.338 122.087 119.800 -0.085 0.000 2.399 93 Q HA 0.246 4.586 4.340 -0.000 0.000 0.276 93 Q C 1.049 176.865 176.000 -0.307 0.000 1.098 93 Q CA -0.218 55.437 55.803 -0.246 0.000 0.827 93 Q CB 2.091 30.782 28.738 -0.078 0.000 1.386 93 Q HN 0.773 nan 8.270 nan 0.000 0.443 94 T N -2.257 112.129 114.554 -0.279 0.000 2.803 94 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 94 T C 0.980 175.672 174.700 -0.014 0.000 1.052 94 T CA 1.884 63.890 62.100 -0.157 0.000 1.136 94 T CB -0.132 68.672 68.868 -0.107 0.000 0.864 94 T HN 0.763 nan 8.240 nan 0.000 0.467 95 D N 1.549 121.944 120.400 -0.009 0.000 2.367 95 D HA 0.097 4.737 4.640 -0.000 0.000 0.207 95 D C 0.671 177.002 176.300 0.051 0.000 1.034 95 D CA -0.034 53.979 54.000 0.022 0.000 0.861 95 D CB 0.132 40.936 40.800 0.006 0.000 0.943 95 D HN 0.743 nan 8.370 nan 0.000 0.515 96 K N -0.745 119.706 120.400 0.084 0.000 2.711 96 K HA 0.449 4.769 4.320 -0.000 0.000 0.294 96 K C -1.750 174.967 176.600 0.195 0.000 1.037 96 K CA -0.867 55.496 56.287 0.127 0.000 0.858 96 K CB 0.675 33.228 32.500 0.088 0.000 1.521 96 K HN -0.123 nan 8.250 nan 0.000 0.386 97 I N 2.038 122.758 120.570 0.250 0.000 2.406 97 I HA 0.363 4.533 4.170 -0.000 0.000 0.290 97 I C -0.624 175.582 176.117 0.149 0.000 0.999 97 I CA -1.251 60.206 61.300 0.262 0.000 1.124 97 I CB 1.764 39.970 38.000 0.343 0.000 1.289 97 I HN 0.657 nan 8.210 nan 0.000 0.441 98 I N 7.085 127.680 120.570 0.041 0.000 2.354 98 I HA 0.508 4.678 4.170 -0.000 0.000 0.292 98 I C -0.997 174.936 176.117 -0.307 0.000 0.989 98 I CA 0.039 61.277 61.300 -0.104 0.000 1.188 98 I CB 1.027 38.979 38.000 -0.080 0.000 1.342 98 I HN 0.312 nan 8.210 nan 0.000 0.457 99 I N 7.598 127.797 120.570 -0.617 0.000 2.331 99 I HA 0.457 4.627 4.170 -0.000 0.000 0.292 99 I C 0.009 175.482 176.117 -1.075 0.000 0.998 99 I CA -0.040 60.643 61.300 -1.028 0.000 1.267 99 I CB 1.020 38.202 38.000 -1.364 0.000 1.386 99 I HN 0.528 nan 8.210 nan 0.000 0.476 100 K N 5.840 125.611 120.400 -1.049 0.000 2.316 100 K HA 0.667 4.987 4.320 -0.000 0.000 0.251 100 K C -1.342 174.681 176.600 -0.962 0.000 0.934 100 K CA -0.673 55.120 56.287 -0.823 0.000 0.802 100 K CB 2.170 34.413 32.500 -0.429 0.000 1.171 100 K HN 0.188 nan 8.250 nan 0.000 0.426 101 F N -0.075 119.785 119.950 -0.151 0.000 2.556 101 F HA 0.148 4.675 4.527 -0.000 0.000 0.327 101 F C 1.817 177.575 175.800 -0.070 0.000 1.059 101 F CA -0.850 57.092 58.000 -0.097 0.000 0.953 101 F CB 1.578 40.533 39.000 -0.074 0.000 1.227 101 F HN 0.626 nan 8.300 nan 0.000 0.478 102 S N -0.687 115.102 115.700 0.149 0.000 2.419 102 S HA -0.207 4.263 4.470 -0.000 0.000 0.235 102 S C 1.811 176.448 174.600 0.062 0.000 1.019 102 S CA 1.305 59.547 58.200 0.069 0.000 0.982 102 S CB -1.042 62.199 63.200 0.068 0.000 0.789 102 S HN 0.692 nan 8.310 nan 0.000 0.490 103 S N 0.715 116.470 115.700 0.090 0.000 2.547 103 S HA 0.294 4.764 4.470 -0.000 0.000 0.235 103 S C 1.772 176.403 174.600 0.052 0.000 0.980 103 S CA 0.824 59.055 58.200 0.052 0.000 0.941 103 S CB -0.986 62.222 63.200 0.014 0.000 0.763 103 S HN 1.544 nan 8.310 nan 0.000 0.532 104 G N 0.739 109.574 108.800 0.058 0.000 2.217 104 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.246 104 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.246 104 G C -0.238 174.696 174.900 0.057 0.000 0.990 104 G CA 0.130 45.251 45.100 0.035 0.000 0.627 104 G HN 0.579 nan 8.290 nan 0.000 0.522 105 D N 1.037 121.514 120.400 0.128 0.000 2.357 105 D HA 0.498 5.138 4.640 -0.000 0.000 0.242 105 D C 0.633 177.026 176.300 0.155 0.000 1.153 105 D CA 0.995 55.107 54.000 0.187 0.000 0.918 105 D CB 1.052 42.023 40.800 0.286 0.000 1.181 105 D HN 0.759 nan 8.370 nan 0.000 0.435 106 Q N 0.250 120.141 119.800 0.153 0.000 2.527 106 Q HA 0.490 4.830 4.340 -0.000 0.000 0.280 106 Q C -1.947 174.172 176.000 0.198 0.000 0.977 106 Q CA -0.903 54.905 55.803 0.008 0.000 0.837 106 Q CB 1.580 30.258 28.738 -0.101 0.000 1.454 106 Q HN 0.464 nan 8.270 nan 0.000 0.387 107 F N -0.948 119.019 119.950 0.028 0.000 2.745 107 F HA 0.853 5.379 4.527 -0.000 0.000 0.316 107 F C -1.387 174.467 175.800 0.091 0.000 1.155 107 F CA -0.444 57.610 58.000 0.090 0.000 0.937 107 F CB 1.351 40.448 39.000 0.161 0.000 1.361 107 F HN 0.743 nan 8.300 nan 0.000 0.472 108 S N 0.695 116.640 115.700 0.408 0.000 2.600 108 S HA 0.847 5.317 4.470 -0.000 0.000 0.300 108 S C -1.666 173.245 174.600 0.518 0.000 1.087 108 S CA -0.566 57.801 58.200 0.279 0.000 0.965 108 S CB 2.241 65.543 63.200 0.171 0.000 1.089 108 S HN 0.988 nan 8.310 nan 0.000 0.496 109 F N 2.342 122.440 119.950 0.248 0.000 2.561 109 F HA 0.639 5.166 4.527 -0.000 0.000 0.313 109 F C -2.670 173.246 175.800 0.195 0.000 1.126 109 F CA -2.083 56.082 58.000 0.275 0.000 0.918 109 F CB 2.185 41.389 39.000 0.340 0.000 1.199 109 F HN 0.466 nan 8.300 nan 0.000 0.444 110 P HA 0.057 nan 4.420 nan 0.000 0.269 110 P C -0.868 176.349 177.300 -0.139 0.000 1.209 110 P CA -0.017 62.931 63.100 -0.253 0.000 0.776 110 P CB 1.474 32.989 31.700 -0.309 0.000 0.876 111 V N 5.497 125.430 119.914 0.032 0.000 2.334 111 V HA 0.155 4.275 4.120 -0.000 0.000 0.267 111 V C 1.824 177.967 176.094 0.082 0.000 1.040 111 V CA -0.168 62.214 62.300 0.136 0.000 0.866 111 V CB 0.280 32.234 31.823 0.220 0.000 1.019 111 V HN 0.515 nan 8.190 nan 0.000 0.468 112 R N 3.149 123.703 120.500 0.089 0.000 2.310 112 R HA 0.166 4.506 4.340 -0.000 0.000 0.202 112 R C 0.287 176.634 176.300 0.078 0.000 0.933 112 R CA -0.076 56.063 56.100 0.067 0.000 1.054 112 R CB 0.234 30.578 30.300 0.072 0.000 0.985 112 R HN 0.400 nan 8.270 nan 0.000 0.489 113 K N 0.919 121.380 120.400 0.102 0.000 2.651 113 K HA 0.124 4.444 4.320 -0.000 0.000 0.259 113 K C -1.276 175.398 176.600 0.124 0.000 1.017 113 K CA -0.309 56.032 56.287 0.091 0.000 0.897 113 K CB 1.550 34.097 32.500 0.078 0.000 1.262 113 K HN -0.186 nan 8.250 nan 0.000 0.460 114 V N 5.767 125.750 119.914 0.116 0.000 2.446 114 V HA 0.297 4.417 4.120 -0.000 0.000 0.276 114 V C 0.166 176.351 176.094 0.152 0.000 1.030 114 V CA -0.229 62.161 62.300 0.151 0.000 1.033 114 V CB -0.170 31.710 31.823 0.094 0.000 0.993 114 V HN 0.584 nan 8.190 nan 0.000 0.477 115 L N 6.395 127.756 121.223 0.230 0.000 2.334 115 L HA 0.437 4.777 4.340 -0.000 0.000 0.276 115 L C -1.491 175.511 176.870 0.220 0.000 1.014 115 L CA -1.683 53.261 54.840 0.173 0.000 0.815 115 L CB 2.159 44.289 42.059 0.118 0.000 1.268 115 L HN 0.339 nan 8.230 nan 0.000 0.428 116 P HA -0.082 nan 4.420 nan 0.000 0.218 116 P C -0.220 177.181 177.300 0.169 0.000 1.149 116 P CA 0.781 63.956 63.100 0.125 0.000 0.817 116 P CB 0.285 32.031 31.700 0.076 0.000 0.785 117 S N -2.342 113.455 115.700 0.162 0.000 2.567 117 S HA 0.461 4.931 4.470 -0.000 0.000 0.270 117 S C -1.203 173.437 174.600 0.067 0.000 1.152 117 S CA -0.961 57.329 58.200 0.151 0.000 0.835 117 S CB 0.610 63.861 63.200 0.084 0.000 1.115 117 S HN -0.147 nan 8.310 nan 0.000 0.459 118 I N 2.654 123.227 120.570 0.005 0.000 2.328 118 I HA 0.369 4.539 4.170 -0.000 0.000 0.287 118 I C -1.593 174.529 176.117 0.009 0.000 1.012 118 I CA -2.385 58.883 61.300 -0.053 0.000 1.195 118 I CB 2.298 40.184 38.000 -0.191 0.000 1.350 118 I HN 0.589 nan 8.210 nan 0.000 0.464 119 P HA -0.024 nan 4.420 nan 0.000 0.230 119 P C 0.063 177.453 177.300 0.150 0.000 1.168 119 P CA 0.722 63.869 63.100 0.079 0.000 0.793 119 P CB 0.476 32.221 31.700 0.075 0.000 0.851 120 F N 0.891 120.825 119.950 -0.026 0.000 2.532 120 F HA 0.647 5.174 4.527 -0.000 0.000 0.321 120 F C -1.238 174.531 175.800 -0.052 0.000 1.089 120 F CA -1.358 56.631 58.000 -0.019 0.000 0.926 120 F CB 1.760 40.777 39.000 0.028 0.000 1.168 120 F HN -0.285 nan 8.300 nan 0.000 0.459 121 L N 5.160 126.024 121.223 -0.598 0.000 2.422 121 L HA 0.794 5.134 4.340 -0.000 0.000 0.264 121 L C -1.477 174.869 176.870 -0.874 0.000 0.984 121 L CA -0.155 54.346 54.840 -0.566 0.000 0.819 121 L CB 2.063 43.916 42.059 -0.343 0.000 1.330 121 L HN 0.788 nan 8.230 nan 0.000 0.410 122 S N 4.157 119.495 115.700 -0.604 0.000 2.556 122 S HA 0.785 5.255 4.470 -0.000 0.000 0.271 122 S C -1.290 173.183 174.600 -0.211 0.000 1.135 122 S CA -0.889 57.056 58.200 -0.424 0.000 0.858 122 S CB 1.663 64.682 63.200 -0.301 0.000 1.114 122 S HN 0.625 nan 8.310 nan 0.000 0.468 123 L N 0.853 122.007 121.223 -0.114 0.000 2.341 123 L HA 0.745 5.085 4.340 -0.000 0.000 0.267 123 L C -0.523 176.374 176.870 0.045 0.000 1.009 123 L CA -0.725 54.106 54.840 -0.014 0.000 0.819 123 L CB 2.118 44.177 42.059 0.000 0.000 1.323 123 L HN 0.769 nan 8.230 nan 0.000 0.425 124 E N -0.097 120.170 120.200 0.111 0.000 2.290 124 E HA 0.452 4.802 4.350 -0.000 0.000 0.274 124 E C 0.179 176.886 176.600 0.179 0.000 0.889 124 E CA -0.004 56.479 56.400 0.138 0.000 0.760 124 E CB 2.009 31.809 29.700 0.166 0.000 1.206 124 E HN 0.826 nan 8.360 nan 0.000 0.419 125 G N 2.207 111.095 108.800 0.147 0.000 2.166 125 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.260 125 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.260 125 G C -0.389 174.583 174.900 0.120 0.000 0.986 125 G CA 0.496 45.693 45.100 0.161 0.000 0.683 125 G HN 0.305 nan 8.290 nan 0.000 0.527 126 L N 0.034 121.289 121.223 0.054 0.000 2.362 126 L HA 0.639 4.979 4.340 -0.000 0.000 0.275 126 L C 0.161 177.022 176.870 -0.015 0.000 0.998 126 L CA -0.995 53.799 54.840 -0.077 0.000 0.820 126 L CB 1.919 43.875 42.059 -0.173 0.000 1.270 126 L HN 0.232 nan 8.230 nan 0.000 0.415 127 Q N 4.343 124.122 119.800 -0.036 0.000 2.389 127 Q HA 0.165 4.505 4.340 -0.000 0.000 0.244 127 Q C -0.816 175.192 176.000 0.012 0.000 1.056 127 Q CA -0.668 55.141 55.803 0.009 0.000 0.908 127 Q CB 0.316 29.045 28.738 -0.015 0.000 1.273 127 Q HN 0.601 nan 8.270 nan 0.000 0.471 128 F N 4.481 124.394 119.950 -0.062 0.000 2.623 128 F HA -0.066 4.461 4.527 -0.000 0.000 0.383 128 F C 0.478 176.249 175.800 -0.049 0.000 1.077 128 F CA 0.974 58.939 58.000 -0.059 0.000 1.268 128 F CB 0.740 39.710 39.000 -0.050 0.000 1.053 128 F HN 0.517 nan 8.300 nan 0.000 0.571 129 K N 2.826 122.755 120.400 -0.785 0.000 2.380 129 K HA 0.160 4.480 4.320 -0.000 0.000 0.200 129 K C -0.639 175.409 176.600 -0.921 0.000 1.201 129 K CA 1.058 56.899 56.287 -0.743 0.000 0.916 129 K CB 0.303 32.602 32.500 -0.335 0.000 1.187 129 K HN 0.760 nan 8.250 nan 0.000 0.498 130 S N -0.235 115.083 115.700 -0.637 0.000 2.558 130 S HA 0.453 4.923 4.470 -0.000 0.000 0.277 130 S C -1.175 173.501 174.600 0.126 0.000 1.143 130 S CA -1.004 57.065 58.200 -0.219 0.000 0.865 130 S CB 1.198 64.318 63.200 -0.134 0.000 1.102 130 S HN 0.157 nan 8.310 nan 0.000 0.454 131 I N 2.213 122.938 120.570 0.258 0.000 2.498 131 I HA 0.799 4.969 4.170 -0.000 0.000 0.290 131 I C -0.982 175.194 176.117 0.099 0.000 1.032 131 I CA -0.032 61.376 61.300 0.180 0.000 1.073 131 I CB 2.024 40.125 38.000 0.168 0.000 1.251 131 I HN 1.064 nan 8.210 nan 0.000 0.426 132 T N 3.918 118.512 114.554 0.066 0.000 2.956 132 T HA 0.651 5.001 4.350 -0.000 0.000 0.312 132 T C -0.700 174.029 174.700 0.047 0.000 1.151 132 T CA -0.247 61.882 62.100 0.048 0.000 1.024 132 T CB 1.622 70.511 68.868 0.036 0.000 1.140 132 T HN 0.773 nan 8.240 nan 0.000 0.473 133 T N 1.482 116.063 114.554 0.045 0.000 2.908 133 T HA 0.846 5.196 4.350 -0.000 0.000 0.290 133 T C -0.611 174.133 174.700 0.072 0.000 1.034 133 T CA -0.797 61.340 62.100 0.060 0.000 1.010 133 T CB 2.196 71.092 68.868 0.048 0.000 1.068 133 T HN 0.758 nan 8.240 nan 0.000 0.481 134 E N 0.000 120.268 120.200 0.113 0.000 2.725 134 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 134 E CA 0.000 56.481 56.400 0.135 0.000 0.976 134 E CB 0.000 29.744 29.700 0.073 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440