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 2hxa_1_A DATA FIRST_RESID 3 DATA SEQUENCE cSVDIQGNDQ MQFNTNAITV DKScKQFTVN LSHPGNLPKN VMGHNWVLST DATA SEQUENCE AADMQGVVTD GMASGLDKDY LKPDDSRVIA HTKLIGSGEK DSVTFDVSKL DATA SEQUENCE KEGEQYMFFC SPHQGAGMKG TLTLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 173.681 174.090 -0.682 0.000 1.270 3 c CA 0.000 56.232 56.329 -0.162 0.000 1.963 3 c CB 0.000 42.447 42.510 -0.106 0.000 2.134 4 S N -0.560 114.696 115.700 -0.740 0.000 2.565 4 S HA 0.865 5.104 4.470 -0.386 0.000 0.269 4 S C -1.646 172.586 174.600 -0.613 0.000 1.153 4 S CA -0.555 57.075 58.200 -0.950 0.000 0.835 4 S CB 2.106 64.979 63.200 -0.545 0.000 1.122 4 S HN 0.878 nan 8.310 nan 0.000 0.462 5 V N 1.038 120.625 119.914 -0.545 0.000 2.888 5 V HA 0.595 4.483 4.120 -0.386 0.000 0.309 5 V C -2.023 173.904 176.094 -0.278 0.000 1.114 5 V CA -0.614 61.523 62.300 -0.272 0.000 0.940 5 V CB 2.175 33.939 31.823 -0.099 0.000 1.021 5 V HN 1.051 nan 8.190 nan 0.000 0.426 6 D N 6.151 126.439 120.400 -0.187 0.000 2.280 6 D HA 0.581 4.989 4.640 -0.386 0.000 0.236 6 D C -0.439 175.783 176.300 -0.130 0.000 1.082 6 D CA 0.339 54.246 54.000 -0.156 0.000 0.834 6 D CB 1.643 42.383 40.800 -0.100 0.000 1.100 6 D HN 0.481 nan 8.370 nan 0.000 0.486 7 I N 1.459 121.942 120.570 -0.145 0.000 2.509 7 I HA 0.249 4.188 4.170 -0.386 0.000 0.293 7 I C -0.026 176.115 176.117 0.039 0.000 1.020 7 I CA -0.839 60.407 61.300 -0.090 0.000 1.088 7 I CB 1.939 39.785 38.000 -0.257 0.000 1.267 7 I HN -0.040 nan 8.210 nan 0.000 0.430 8 Q N 3.201 123.075 119.800 0.122 0.000 2.312 8 Q HA 0.602 4.711 4.340 -0.386 0.000 0.263 8 Q C -0.234 175.894 176.000 0.213 0.000 0.995 8 Q CA -0.692 55.201 55.803 0.150 0.000 0.853 8 Q CB 2.594 31.394 28.738 0.103 0.000 1.300 8 Q HN 0.844 nan 8.270 nan 0.000 0.448 9 G N 1.992 110.860 108.800 0.114 0.000 2.417 9 G HA2 0.412 4.141 3.960 -0.386 0.000 0.320 9 G HA3 0.412 4.141 3.960 -0.386 0.000 0.320 9 G C -0.665 174.120 174.900 -0.192 0.000 1.204 9 G CA -0.466 44.503 45.100 -0.219 0.000 0.923 9 G HN 0.656 nan 8.290 nan 0.000 0.466 10 N N 0.477 119.081 118.700 -0.160 0.000 2.563 10 N HA 0.267 4.776 4.740 -0.386 0.000 0.288 10 N C 0.129 175.704 175.510 0.108 0.000 1.246 10 N CA -1.015 52.045 53.050 0.016 0.000 0.946 10 N CB 0.985 39.489 38.487 0.027 0.000 1.213 10 N HN 0.146 nan 8.380 nan 0.000 0.578 11 D N -0.940 119.542 120.400 0.136 0.000 2.392 11 D HA -0.064 4.345 4.640 -0.386 0.000 0.228 11 D C 0.119 176.432 176.300 0.021 0.000 1.003 11 D CA 0.975 55.040 54.000 0.109 0.000 0.917 11 D CB -0.068 40.788 40.800 0.094 0.000 0.890 11 D HN 0.588 nan 8.370 nan 0.000 0.532 12 Q N -0.564 119.230 119.800 -0.010 0.000 2.189 12 Q HA 0.304 4.413 4.340 -0.386 0.000 0.221 12 Q C 0.226 176.161 176.000 -0.109 0.000 0.848 12 Q CA -0.219 55.554 55.803 -0.049 0.000 1.007 12 Q CB 0.277 28.998 28.738 -0.029 0.000 1.116 12 Q HN 0.098 nan 8.270 nan 0.000 0.481 13 M N 0.296 119.797 119.600 -0.166 0.000 2.302 13 M HA -0.292 3.956 4.480 -0.386 0.000 0.200 13 M C -0.986 175.127 176.300 -0.311 0.000 0.366 13 M CA 0.959 56.077 55.300 -0.302 0.000 0.440 13 M CB -1.842 30.574 32.600 -0.306 0.000 1.475 13 M HN 0.299 nan 8.290 nan 0.000 0.905 14 Q N -0.420 119.206 119.800 -0.290 0.000 2.342 14 Q HA 0.727 4.836 4.340 -0.386 0.000 0.267 14 Q C -0.630 175.220 176.000 -0.249 0.000 1.038 14 Q CA -0.794 54.888 55.803 -0.202 0.000 0.832 14 Q CB 1.699 30.398 28.738 -0.064 0.000 1.323 14 Q HN 0.165 nan 8.270 nan 0.000 0.448 15 F N 1.841 121.787 119.950 -0.007 0.000 2.371 15 F HA 0.119 4.780 4.527 0.223 0.000 0.329 15 F C 1.421 177.264 175.800 0.072 0.000 1.107 15 F CA -0.850 57.186 58.000 0.060 0.000 1.137 15 F CB 0.630 39.772 39.000 0.237 0.000 1.214 15 F HN 0.588 nan 8.300 nan 0.000 0.536 16 N N -0.253 118.620 118.700 0.287 0.000 2.362 16 N HA -0.000 4.508 4.740 -0.386 0.000 0.204 16 N C -0.160 175.452 175.510 0.170 0.000 1.166 16 N CA 0.246 53.399 53.050 0.173 0.000 0.831 16 N CB 0.228 38.782 38.487 0.112 0.000 1.008 16 N HN 0.549 nan 8.380 nan 0.000 0.472 17 T N -0.216 114.486 114.554 0.247 0.000 2.840 17 T HA 0.398 4.517 4.350 -0.386 0.000 0.317 17 T C -1.237 173.710 174.700 0.412 0.000 1.401 17 T CA -0.664 61.581 62.100 0.242 0.000 1.028 17 T CB 0.807 69.769 68.868 0.157 0.000 1.317 17 T HN 0.311 nan 8.240 nan 0.000 0.495 18 N N 0.855 119.767 118.700 0.354 0.000 2.167 18 N HA 0.508 5.016 4.740 -0.386 0.000 0.234 18 N C -0.634 175.029 175.510 0.255 0.000 1.312 18 N CA -0.154 53.077 53.050 0.302 0.000 0.861 18 N CB 1.231 39.797 38.487 0.133 0.000 1.217 18 N HN 0.674 nan 8.380 nan 0.000 0.504 19 A N 0.647 123.677 122.820 0.350 0.000 2.497 19 A HA 0.625 4.714 4.320 -0.386 0.000 0.280 19 A C -1.366 176.379 177.584 0.268 0.000 1.065 19 A CA -0.567 51.641 52.037 0.286 0.000 0.781 19 A CB 0.606 19.698 19.000 0.153 0.000 1.289 19 A HN 0.213 nan 8.150 nan 0.000 0.415 20 I N 2.008 122.758 120.570 0.301 0.000 2.377 20 I HA 0.410 4.349 4.170 -0.386 0.000 0.293 20 I C 0.008 176.167 176.117 0.070 0.000 0.987 20 I CA -0.283 61.104 61.300 0.146 0.000 1.185 20 I CB 2.241 40.293 38.000 0.087 0.000 1.341 20 I HN 0.540 nan 8.210 nan 0.000 0.455 21 T N 5.706 120.276 114.554 0.028 0.000 2.771 21 T HA 0.419 4.537 4.350 -0.386 0.000 0.281 21 T C -0.233 174.410 174.700 -0.095 0.000 0.982 21 T CA -0.443 61.652 62.100 -0.008 0.000 0.978 21 T CB 1.537 70.422 68.868 0.029 0.000 0.930 21 T HN 0.182 nan 8.240 nan 0.000 0.447 22 V N 4.079 123.891 119.914 -0.170 0.000 2.347 22 V HA 0.241 4.130 4.120 -0.386 0.000 0.280 22 V C 0.515 176.572 176.094 -0.062 0.000 1.021 22 V CA -1.015 61.132 62.300 -0.256 0.000 0.847 22 V CB 1.330 32.884 31.823 -0.447 0.000 0.990 22 V HN 0.859 nan 8.190 nan 0.000 0.444 23 D N 3.877 124.285 120.400 0.014 0.000 2.455 23 D HA -0.024 4.385 4.640 -0.386 0.000 0.241 23 D C 1.327 177.639 176.300 0.020 0.000 1.138 23 D CA 0.138 54.155 54.000 0.028 0.000 0.877 23 D CB 1.463 42.290 40.800 0.046 0.000 1.187 23 D HN 0.562 nan 8.370 nan 0.000 0.451 24 K N 0.772 121.182 120.400 0.017 0.000 2.362 24 K HA -0.109 3.980 4.320 -0.386 0.000 0.200 24 K C 1.770 178.380 176.600 0.016 0.000 1.046 24 K CA 1.203 57.501 56.287 0.017 0.000 0.952 24 K CB -0.915 31.596 32.500 0.019 0.000 0.753 24 K HN 0.483 nan 8.250 nan 0.000 0.466 25 S N -0.478 115.232 115.700 0.016 0.000 2.515 25 S HA 0.043 4.281 4.470 -0.386 0.000 0.231 25 S C 1.064 175.669 174.600 0.009 0.000 0.987 25 S CA 0.239 58.445 58.200 0.011 0.000 0.936 25 S CB -1.146 62.059 63.200 0.009 0.000 0.766 25 S HN 0.580 nan 8.310 nan 0.000 0.528 26 c N 2.743 121.353 118.600 0.017 0.000 2.576 26 c HA 0.362 4.700 4.570 -0.386 0.000 0.401 26 c C 1.744 175.833 174.090 -0.001 0.000 1.314 26 c CA -0.549 55.788 56.329 0.014 0.000 1.855 26 c CB 0.168 42.714 42.510 0.060 0.000 2.537 26 c HN 0.634 nan 8.230 nan 0.000 0.578 27 K N 1.444 121.834 120.400 -0.017 0.000 2.076 27 K HA -0.007 4.081 4.320 -0.386 0.000 0.204 27 K C 0.734 177.309 176.600 -0.042 0.000 1.051 27 K CA 1.221 57.496 56.287 -0.020 0.000 0.949 27 K CB 0.183 32.671 32.500 -0.021 0.000 0.726 27 K HN 0.742 nan 8.250 nan 0.000 0.443 28 Q N -1.020 118.734 119.800 -0.077 0.000 2.416 28 Q HA 0.355 4.464 4.340 -0.386 0.000 0.279 28 Q C -1.708 174.178 176.000 -0.190 0.000 1.101 28 Q CA -0.893 54.820 55.803 -0.150 0.000 0.830 28 Q CB 2.168 30.819 28.738 -0.145 0.000 1.402 28 Q HN 0.019 nan 8.270 nan 0.000 0.445 29 F N 0.088 119.669 119.950 -0.616 0.000 2.556 29 F HA 0.478 4.759 4.527 -0.411 0.000 0.314 29 F C -0.996 174.414 175.800 -0.650 0.000 1.106 29 F CA -0.239 57.362 58.000 -0.666 0.000 0.911 29 F CB 2.109 40.627 39.000 -0.802 0.000 1.190 29 F HN 0.314 nan 8.300 nan 0.000 0.448 30 T N 5.073 119.041 114.554 -0.976 0.000 2.807 30 T HA 0.582 4.701 4.350 -0.386 0.000 0.279 30 T C -1.135 173.132 174.700 -0.722 0.000 0.993 30 T CA -0.584 61.131 62.100 -0.642 0.000 0.970 30 T CB 1.649 70.233 68.868 -0.474 0.000 0.950 30 T HN 0.314 nan 8.240 nan 0.000 0.441 31 V N 4.499 124.115 119.914 -0.498 0.000 2.384 31 V HA 0.398 4.286 4.120 -0.386 0.000 0.287 31 V C -0.349 175.493 176.094 -0.419 0.000 1.020 31 V CA -1.061 60.881 62.300 -0.596 0.000 0.850 31 V CB 1.383 32.567 31.823 -1.065 0.000 0.987 31 V HN 0.777 nan 8.190 nan 0.000 0.436 32 N N 4.772 123.260 118.700 -0.353 0.000 2.527 32 N HA 0.364 4.872 4.740 -0.386 0.000 0.236 32 N C -0.762 174.645 175.510 -0.172 0.000 0.999 32 N CA -0.364 52.555 53.050 -0.219 0.000 0.935 32 N CB 1.923 40.302 38.487 -0.179 0.000 1.132 32 N HN 0.530 nan 8.380 nan 0.000 0.511 33 L N 2.204 123.362 121.223 -0.108 0.000 2.292 33 L HA 0.439 4.547 4.340 -0.386 0.000 0.284 33 L C 0.293 177.203 176.870 0.067 0.000 1.065 33 L CA -0.021 54.816 54.840 -0.005 0.000 0.806 33 L CB 0.784 42.894 42.059 0.084 0.000 1.175 33 L HN 0.535 nan 8.230 nan 0.000 0.431 34 S N 2.832 118.594 115.700 0.103 0.000 2.704 34 S HA 0.563 4.802 4.470 -0.386 0.000 0.296 34 S C -0.920 173.816 174.600 0.226 0.000 1.138 34 S CA -0.684 57.602 58.200 0.143 0.000 0.875 34 S CB 1.522 64.777 63.200 0.092 0.000 1.151 34 S HN 0.734 nan 8.310 nan 0.000 0.500 35 H N 1.273 120.419 119.070 0.125 0.000 2.761 35 H HA 0.531 4.870 4.556 -0.362 0.000 0.263 35 H C -3.171 172.218 175.328 0.101 0.000 1.292 35 H CA -1.956 54.186 56.048 0.156 0.000 1.540 35 H CB 0.789 30.641 29.762 0.150 0.000 1.569 35 H HN 0.384 nan 8.280 nan 0.000 0.510 36 P HA 0.368 nan 4.420 nan 0.000 0.270 36 P C 0.426 177.892 177.300 0.277 0.000 1.223 36 P CA 0.929 64.161 63.100 0.219 0.000 0.785 36 P CB 1.045 32.827 31.700 0.137 0.000 0.923 37 G N 1.119 110.004 108.800 0.142 0.000 2.342 37 G HA2 -0.063 3.666 3.960 -0.386 0.000 0.220 37 G HA3 -0.063 3.666 3.960 -0.386 0.000 0.220 37 G C -0.697 174.218 174.900 0.025 0.000 1.243 37 G CA -0.295 44.867 45.100 0.104 0.000 1.083 37 G HN 0.550 nan 8.290 nan 0.000 0.500 38 N N -0.513 118.188 118.700 0.001 0.000 2.595 38 N HA 0.433 4.942 4.740 -0.386 0.000 0.291 38 N C -0.890 174.594 175.510 -0.044 0.000 1.706 38 N CA -0.078 52.955 53.050 -0.028 0.000 0.867 38 N CB -0.053 38.431 38.487 -0.006 0.000 1.414 38 N HN 0.597 nan 8.380 nan 0.000 0.492 39 L N 0.998 122.169 121.223 -0.086 0.000 2.386 39 L HA 0.697 4.805 4.340 -0.386 0.000 0.271 39 L C -2.150 174.641 176.870 -0.131 0.000 0.993 39 L CA -1.867 52.929 54.840 -0.073 0.000 0.819 39 L CB 2.657 44.702 42.059 -0.023 0.000 1.294 39 L HN 0.010 nan 8.230 nan 0.000 0.414 40 P HA 0.057 nan 4.420 nan 0.000 0.275 40 P C -0.121 177.153 177.300 -0.043 0.000 1.266 40 P CA -0.466 62.593 63.100 -0.068 0.000 0.793 40 P CB 1.174 32.857 31.700 -0.028 0.000 1.074 41 K N 0.837 121.229 120.400 -0.015 0.000 2.148 41 K HA -0.129 3.960 4.320 -0.386 0.000 0.204 41 K C 1.475 178.124 176.600 0.080 0.000 1.050 41 K CA 1.377 57.688 56.287 0.040 0.000 0.942 41 K CB -0.362 32.169 32.500 0.051 0.000 0.724 41 K HN 0.396 nan 8.250 nan 0.000 0.446 42 N N 0.089 118.825 118.700 0.060 0.000 2.521 42 N HA -0.069 4.439 4.740 -0.386 0.000 0.188 42 N C 1.024 176.583 175.510 0.081 0.000 1.146 42 N CA 0.581 53.677 53.050 0.077 0.000 0.893 42 N CB 0.415 38.931 38.487 0.048 0.000 0.975 42 N HN 0.054 nan 8.380 nan 0.000 0.451 43 V N -0.627 119.327 119.914 0.065 0.000 2.854 43 V HA 0.285 4.174 4.120 -0.386 0.000 0.236 43 V C 0.482 176.626 176.094 0.083 0.000 1.157 43 V CA 0.567 62.904 62.300 0.062 0.000 1.187 43 V CB -0.029 31.813 31.823 0.031 0.000 0.949 43 V HN 0.310 nan 8.190 nan 0.000 0.488 44 M N 1.458 121.097 119.600 0.064 0.000 2.720 44 M HA 0.599 4.848 4.480 -0.386 0.000 0.250 44 M C -0.168 176.130 176.300 -0.004 0.000 1.280 44 M CA -0.555 54.771 55.300 0.044 0.000 0.579 44 M CB 0.329 32.932 32.600 0.006 0.000 1.469 44 M HN 0.159 nan 8.290 nan 0.000 0.416 45 G N 1.317 110.170 108.800 0.088 0.000 2.395 45 G HA2 0.565 4.294 3.960 -0.386 0.000 0.283 45 G HA3 0.565 4.294 3.960 -0.386 0.000 0.283 45 G C -1.021 173.925 174.900 0.077 0.000 1.178 45 G CA -0.205 44.948 45.100 0.089 0.000 0.837 45 G HN 0.640 nan 8.290 nan 0.000 0.518 46 H N 0.390 119.626 119.070 0.277 0.000 2.690 46 H HA 0.440 4.792 4.556 -0.341 0.000 0.368 46 H C -0.074 175.408 175.328 0.257 0.000 1.150 46 H CA -0.861 55.311 56.048 0.206 0.000 1.174 46 H CB 2.356 32.149 29.762 0.051 0.000 1.684 46 H HN 0.708 nan 8.280 nan 0.000 0.538 47 N N 0.288 119.241 118.700 0.423 0.000 2.761 47 N HA 0.280 4.789 4.740 -0.386 0.000 0.283 47 N C -1.622 174.189 175.510 0.503 0.000 1.377 47 N CA -0.985 52.306 53.050 0.402 0.000 0.791 47 N CB 1.748 40.427 38.487 0.320 0.000 1.540 47 N HN 0.626 nan 8.380 nan 0.000 0.539 48 W N 0.565 121.991 121.300 0.210 0.000 2.715 48 W HA 0.697 5.021 4.660 -0.560 0.000 0.331 48 W C -1.994 174.521 176.519 -0.006 0.000 1.031 48 W CA -0.522 56.885 57.345 0.103 0.000 1.237 48 W CB 1.275 30.723 29.460 -0.021 0.000 1.378 48 W HN 0.361 nan 8.180 nan 0.000 0.454 49 V N 7.510 126.984 119.914 -0.732 0.000 2.638 49 V HA 0.466 4.354 4.120 -0.386 0.000 0.306 49 V C -1.057 174.234 176.094 -1.339 0.000 1.052 49 V CA -0.980 60.828 62.300 -0.819 0.000 0.885 49 V CB 1.497 32.855 31.823 -0.775 0.000 0.999 49 V HN 0.422 nan 8.190 nan 0.000 0.424 50 L N 5.006 125.692 121.223 -0.895 0.000 2.313 50 L HA 0.909 5.017 4.340 -0.386 0.000 0.283 50 L C 0.094 176.790 176.870 -0.291 0.000 1.013 50 L CA 0.602 55.034 54.840 -0.681 0.000 0.816 50 L CB 1.735 43.421 42.059 -0.622 0.000 1.236 50 L HN 0.929 nan 8.230 nan 0.000 0.419 51 S N 1.256 116.927 115.700 -0.049 0.000 2.671 51 S HA 0.717 4.955 4.470 -0.386 0.000 0.277 51 S C -0.309 174.445 174.600 0.256 0.000 1.165 51 S CA -0.164 58.115 58.200 0.133 0.000 0.822 51 S CB 1.033 64.363 63.200 0.216 0.000 1.150 51 S HN 0.858 nan 8.310 nan 0.000 0.479 52 T N -0.972 113.716 114.554 0.224 0.000 2.856 52 T HA 0.529 4.647 4.350 -0.386 0.000 0.306 52 T C 1.659 176.379 174.700 0.033 0.000 1.062 52 T CA -0.159 61.991 62.100 0.082 0.000 1.083 52 T CB 0.331 69.186 68.868 -0.021 0.000 0.984 52 T HN 1.326 nan 8.240 nan 0.000 0.542 53 A N 2.044 124.838 122.820 -0.044 0.000 1.908 53 A HA 0.095 4.184 4.320 -0.386 0.000 0.218 53 A C 2.691 180.238 177.584 -0.062 0.000 1.181 53 A CA 1.960 53.967 52.037 -0.051 0.000 0.627 53 A CB -1.557 17.397 19.000 -0.077 0.000 0.818 53 A HN 1.308 nan 8.150 nan 0.000 0.445 54 A N -0.483 122.301 122.820 -0.061 0.000 1.940 54 A HA -0.184 3.905 4.320 -0.386 0.000 0.219 54 A C 1.720 179.278 177.584 -0.044 0.000 1.176 54 A CA 1.919 53.924 52.037 -0.053 0.000 0.631 54 A CB -0.440 18.530 19.000 -0.049 0.000 0.814 54 A HN 0.451 nan 8.150 nan 0.000 0.446 55 D N -1.279 119.109 120.400 -0.021 0.000 2.333 55 D HA -0.003 4.406 4.640 -0.386 0.000 0.208 55 D C 1.771 178.053 176.300 -0.031 0.000 0.984 55 D CA 0.685 54.682 54.000 -0.006 0.000 0.873 55 D CB -0.129 40.691 40.800 0.035 0.000 0.935 55 D HN 0.579 nan 8.370 nan 0.000 0.521 56 M N 0.436 119.988 119.600 -0.079 0.000 2.065 56 M HA -0.303 3.945 4.480 -0.386 0.000 0.259 56 M C 2.131 178.221 176.300 -0.350 0.000 1.069 56 M CA 1.687 56.821 55.300 -0.277 0.000 1.110 56 M CB 0.093 32.465 32.600 -0.380 0.000 1.328 56 M HN -0.193 nan 8.290 nan 0.000 0.405 57 Q N 0.225 119.884 119.800 -0.234 0.000 2.061 57 Q HA -0.103 4.006 4.340 -0.386 0.000 0.204 57 Q C 1.906 177.824 176.000 -0.137 0.000 0.984 57 Q CA 2.584 58.272 55.803 -0.192 0.000 0.846 57 Q CB -1.062 27.597 28.738 -0.131 0.000 0.902 57 Q HN 0.676 nan 8.270 nan 0.000 0.421 58 G N -0.745 108.000 108.800 -0.092 0.000 2.408 58 G HA2 -0.166 3.562 3.960 -0.386 0.000 0.217 58 G HA3 -0.166 3.562 3.960 -0.386 0.000 0.217 58 G C 1.466 176.345 174.900 -0.035 0.000 1.150 58 G CA 0.881 45.950 45.100 -0.053 0.000 0.776 58 G HN 0.301 nan 8.290 nan 0.000 0.542 59 V N 0.596 120.493 119.914 -0.027 0.000 2.287 59 V HA -0.192 3.697 4.120 -0.386 0.000 0.248 59 V C 3.027 179.138 176.094 0.028 0.000 1.053 59 V CA 1.628 63.949 62.300 0.036 0.000 1.027 59 V CB -0.510 31.409 31.823 0.159 0.000 0.646 59 V HN 0.247 nan 8.190 nan 0.000 0.447 60 V N -0.222 119.649 119.914 -0.071 0.000 2.295 60 V HA -0.290 3.598 4.120 -0.386 0.000 0.246 60 V C 2.577 178.647 176.094 -0.040 0.000 1.049 60 V CA 2.706 64.960 62.300 -0.078 0.000 1.024 60 V CB -1.050 30.629 31.823 -0.241 0.000 0.648 60 V HN 0.619 nan 8.190 nan 0.000 0.447 61 T N -0.225 114.297 114.554 -0.053 0.000 2.684 61 T HA -0.199 3.920 4.350 -0.386 0.000 0.267 61 T C 1.638 176.337 174.700 -0.002 0.000 1.036 61 T CA 1.833 63.915 62.100 -0.031 0.000 1.148 61 T CB -0.392 68.453 68.868 -0.038 0.000 0.863 61 T HN 0.491 nan 8.240 nan 0.000 0.436 62 D N 0.620 121.021 120.400 0.002 0.000 2.149 62 D HA 0.028 4.436 4.640 -0.386 0.000 0.201 62 D C 2.337 178.657 176.300 0.033 0.000 0.972 62 D CA 1.040 55.048 54.000 0.013 0.000 0.835 62 D CB -0.790 40.015 40.800 0.008 0.000 0.966 62 D HN 0.466 nan 8.370 nan 0.000 0.476 63 G N 0.702 109.532 108.800 0.050 0.000 2.414 63 G HA2 -0.240 3.488 3.960 -0.386 0.000 0.215 63 G HA3 -0.240 3.488 3.960 -0.386 0.000 0.215 63 G C 1.675 176.672 174.900 0.163 0.000 1.188 63 G CA 0.549 45.705 45.100 0.093 0.000 0.783 63 G HN 0.159 nan 8.290 nan 0.000 0.537 64 M N 0.886 120.565 119.600 0.131 0.000 2.089 64 M HA -0.162 4.086 4.480 -0.386 0.000 0.257 64 M C 2.939 179.340 176.300 0.168 0.000 1.071 64 M CA 1.759 57.154 55.300 0.159 0.000 1.096 64 M CB -0.228 32.389 32.600 0.027 0.000 1.330 64 M HN 0.334 nan 8.290 nan 0.000 0.403 65 A N -1.249 121.622 122.820 0.085 0.000 2.066 65 A HA -0.069 4.020 4.320 -0.386 0.000 0.218 65 A C 2.174 179.780 177.584 0.037 0.000 1.157 65 A CA 1.630 53.699 52.037 0.053 0.000 0.670 65 A CB -0.501 18.515 19.000 0.027 0.000 0.804 65 A HN 0.444 nan 8.150 nan 0.000 0.453 66 S N -1.060 114.662 115.700 0.036 0.000 2.453 66 S HA 0.356 4.594 4.470 -0.386 0.000 0.231 66 S C 1.217 175.772 174.600 -0.076 0.000 1.005 66 S CA 0.790 58.984 58.200 -0.011 0.000 0.949 66 S CB -0.462 62.732 63.200 -0.011 0.000 0.774 66 S HN 1.630 nan 8.310 nan 0.000 0.510 67 G N 0.845 109.589 108.800 -0.094 0.000 2.796 67 G HA2 -0.185 3.543 3.960 -0.386 0.000 0.571 67 G HA3 -0.185 3.543 3.960 -0.386 0.000 0.571 67 G C 0.206 174.588 174.900 -0.864 0.000 1.370 67 G CA -0.195 44.708 45.100 -0.329 0.000 0.856 67 G HN 0.347 nan 8.290 nan 0.000 0.538 68 L N 0.399 121.054 121.223 -0.947 0.000 2.012 68 L HA -0.005 4.104 4.340 -0.386 0.000 0.210 68 L C 2.795 179.428 176.870 -0.395 0.000 1.073 68 L CA 3.134 57.466 54.840 -0.847 0.000 0.748 68 L CB -0.763 41.100 42.059 -0.326 0.000 0.891 68 L HN 0.789 nan 8.230 nan 0.000 0.431 69 D N -0.377 119.876 120.400 -0.244 0.000 2.239 69 D HA -0.272 4.137 4.640 -0.386 0.000 0.202 69 D C 1.233 177.463 176.300 -0.116 0.000 0.993 69 D CA 1.559 55.478 54.000 -0.134 0.000 0.874 69 D CB -0.470 40.274 40.800 -0.093 0.000 0.922 69 D HN 0.499 nan 8.370 nan 0.000 0.464 70 K N 0.191 120.494 120.400 -0.161 0.000 2.437 70 K HA 0.031 4.119 4.320 -0.386 0.000 0.205 70 K C -0.441 176.105 176.600 -0.090 0.000 1.026 70 K CA -0.206 56.021 56.287 -0.101 0.000 1.153 70 K CB 0.568 33.017 32.500 -0.085 0.000 0.863 70 K HN -0.155 nan 8.250 nan 0.000 0.502 71 D N 0.688 121.012 120.400 -0.127 0.000 2.751 71 D HA -0.207 4.202 4.640 -0.386 0.000 0.233 71 D C -0.845 175.504 176.300 0.082 0.000 1.149 71 D CA 0.860 54.849 54.000 -0.019 0.000 0.682 71 D CB -1.735 39.113 40.800 0.080 0.000 1.068 71 D HN 0.357 nan 8.370 nan 0.000 0.429 72 Y N -2.858 117.448 120.300 0.010 0.000 3.305 72 Y HA -0.280 4.040 4.550 -0.384 0.000 0.212 72 Y C 0.450 176.345 175.900 -0.007 0.000 1.248 72 Y CA 0.549 58.648 58.100 -0.000 0.000 1.359 72 Y CB -1.535 36.924 38.460 -0.001 0.000 1.407 72 Y HN 0.346 nan 8.280 nan 0.000 0.572 73 L N 0.009 121.264 121.223 0.053 0.000 2.436 73 L HA 0.346 4.455 4.340 -0.386 0.000 0.268 73 L C 0.161 177.018 176.870 -0.021 0.000 0.974 73 L CA -1.165 53.672 54.840 -0.004 0.000 0.826 73 L CB 2.134 44.120 42.059 -0.121 0.000 1.291 73 L HN 0.037 nan 8.230 nan 0.000 0.406 74 K N 3.913 124.307 120.400 -0.010 0.000 2.436 74 K HA 0.157 4.245 4.320 -0.386 0.000 0.282 74 K C -2.243 174.345 176.600 -0.021 0.000 1.044 74 K CA -1.170 55.111 56.287 -0.010 0.000 1.028 74 K CB 0.629 33.129 32.500 -0.000 0.000 0.919 74 K HN 0.172 nan 8.250 nan 0.000 0.474 75 P HA -0.079 nan 4.420 nan 0.000 0.260 75 P C -0.698 176.603 177.300 0.001 0.000 1.172 75 P CA 0.729 63.825 63.100 -0.007 0.000 0.760 75 P CB 0.330 32.029 31.700 -0.002 0.000 0.773 76 D N 0.711 121.117 120.400 0.011 0.000 2.837 76 D HA -0.205 4.204 4.640 -0.386 0.000 0.230 76 D C -0.293 176.017 176.300 0.017 0.000 1.152 76 D CA 0.669 54.683 54.000 0.023 0.000 0.736 76 D CB -1.256 39.558 40.800 0.023 0.000 1.084 76 D HN 0.324 nan 8.370 nan 0.000 0.429 77 D N -0.571 119.830 120.400 0.003 0.000 2.451 77 D HA 0.053 4.462 4.640 -0.386 0.000 0.254 77 D C 1.304 177.615 176.300 0.019 0.000 1.204 77 D CA 0.898 54.902 54.000 0.005 0.000 0.896 77 D CB 0.646 41.441 40.800 -0.008 0.000 1.136 77 D HN 0.243 nan 8.370 nan 0.000 0.499 78 S N 3.761 119.474 115.700 0.022 0.000 2.522 78 S HA -0.051 4.188 4.470 -0.386 0.000 0.227 78 S C 1.510 176.128 174.600 0.030 0.000 0.986 78 S CA 0.262 58.478 58.200 0.028 0.000 0.929 78 S CB 0.107 63.321 63.200 0.025 0.000 0.769 78 S HN 0.492 nan 8.310 nan 0.000 0.529 79 R N 0.598 121.116 120.500 0.030 0.000 2.240 79 R HA 0.222 4.331 4.340 -0.386 0.000 0.203 79 R C -0.247 176.079 176.300 0.043 0.000 1.011 79 R CA 0.219 56.343 56.100 0.040 0.000 1.007 79 R CB -0.023 30.302 30.300 0.041 0.000 0.911 79 R HN 0.286 nan 8.270 nan 0.000 0.468 80 V N 2.297 122.230 119.914 0.031 0.000 2.387 80 V HA 0.043 3.931 4.120 -0.386 0.000 0.260 80 V C 1.450 177.549 176.094 0.008 0.000 1.054 80 V CA 0.123 62.432 62.300 0.015 0.000 0.967 80 V CB 0.755 32.580 31.823 0.003 0.000 1.036 80 V HN 0.203 nan 8.190 nan 0.000 0.481 81 I N 3.470 124.006 120.570 -0.055 0.000 2.252 81 I HA 0.069 4.007 4.170 -0.386 0.000 0.245 81 I C 1.160 177.203 176.117 -0.123 0.000 1.102 81 I CA 1.497 62.727 61.300 -0.117 0.000 1.385 81 I CB 0.045 37.898 38.000 -0.245 0.000 1.064 81 I HN 0.721 nan 8.210 nan 0.000 0.414 82 A N -0.345 122.403 122.820 -0.119 0.000 2.605 82 A HA 0.681 4.769 4.320 -0.386 0.000 0.294 82 A C -1.305 176.364 177.584 0.141 0.000 1.062 82 A CA -0.502 51.538 52.037 0.007 0.000 0.682 82 A CB 0.859 19.817 19.000 -0.069 0.000 1.278 82 A HN 0.475 nan 8.150 nan 0.000 0.410 83 H N -1.456 117.688 119.070 0.123 0.000 3.042 83 H HA 0.791 5.112 4.556 -0.392 0.000 0.346 83 H C -0.201 175.254 175.328 0.212 0.000 1.294 83 H CA -0.176 55.966 56.048 0.156 0.000 1.141 83 H CB 1.031 30.823 29.762 0.050 0.000 1.872 83 H HN 0.871 nan 8.280 nan 0.000 0.541 84 T N -1.126 113.597 114.554 0.283 0.000 2.862 84 T HA 0.344 4.462 4.350 -0.386 0.000 0.276 84 T C 0.294 175.147 174.700 0.255 0.000 0.974 84 T CA -0.911 61.295 62.100 0.176 0.000 0.966 84 T CB 1.066 70.066 68.868 0.221 0.000 1.072 84 T HN 0.912 nan 8.240 nan 0.000 0.538 85 K N -0.040 120.468 120.400 0.180 0.000 2.132 85 K HA 0.428 4.516 4.320 -0.386 0.000 0.240 85 K C -0.396 176.338 176.600 0.222 0.000 1.036 85 K CA -0.953 55.456 56.287 0.204 0.000 0.888 85 K CB 0.174 32.753 32.500 0.132 0.000 1.071 85 K HN 0.448 nan 8.250 nan 0.000 0.502 86 L N 2.134 123.479 121.223 0.204 0.000 2.331 86 L HA 0.351 4.460 4.340 -0.386 0.000 0.278 86 L C -0.455 176.529 176.870 0.190 0.000 1.106 86 L CA -0.144 54.829 54.840 0.221 0.000 0.824 86 L CB 0.555 42.745 42.059 0.218 0.000 1.142 86 L HN 0.690 nan 8.230 nan 0.000 0.443 87 I N 1.494 122.200 120.570 0.228 0.000 2.689 87 I HA 0.873 4.812 4.170 -0.386 0.000 0.299 87 I C 0.158 176.410 176.117 0.224 0.000 1.059 87 I CA -0.651 60.772 61.300 0.204 0.000 1.055 87 I CB 1.900 40.032 38.000 0.220 0.000 1.243 87 I HN 0.603 nan 8.210 nan 0.000 0.425 88 G N 2.670 111.512 108.800 0.071 0.000 2.552 88 G HA2 0.465 4.194 3.960 -0.386 0.000 0.318 88 G HA3 0.465 4.194 3.960 -0.386 0.000 0.318 88 G C -0.637 174.016 174.900 -0.412 0.000 1.240 88 G CA -0.818 44.191 45.100 -0.152 0.000 1.002 88 G HN 0.698 nan 8.290 nan 0.000 0.493 89 S N -0.937 114.289 115.700 -0.790 0.000 2.552 89 S HA 0.374 4.613 4.470 -0.386 0.000 0.289 89 S C 1.501 175.993 174.600 -0.181 0.000 1.304 89 S CA 1.088 58.937 58.200 -0.584 0.000 1.063 89 S CB 0.751 63.711 63.200 -0.400 0.000 0.848 89 S HN 1.981 nan 8.310 nan 0.000 0.499 90 G N 2.224 110.992 108.800 -0.053 0.000 2.184 90 G HA2 -0.236 3.493 3.960 -0.386 0.000 0.264 90 G HA3 -0.236 3.493 3.960 -0.386 0.000 0.264 90 G C -0.113 174.794 174.900 0.012 0.000 0.975 90 G CA 0.362 45.458 45.100 -0.007 0.000 0.642 90 G HN 0.670 nan 8.290 nan 0.000 0.536 91 E N 0.189 120.402 120.200 0.022 0.000 2.250 91 E HA 0.631 4.750 4.350 -0.386 0.000 0.265 91 E C 0.281 176.930 176.600 0.082 0.000 1.033 91 E CA -0.373 56.055 56.400 0.047 0.000 0.888 91 E CB 0.996 30.723 29.700 0.046 0.000 1.151 91 E HN 0.577 nan 8.360 nan 0.000 0.412 92 K N 0.389 120.829 120.400 0.067 0.000 2.536 92 K HA 0.633 4.721 4.320 -0.386 0.000 0.269 92 K C -1.735 174.897 176.600 0.054 0.000 0.965 92 K CA -0.881 55.446 56.287 0.067 0.000 0.860 92 K CB 2.210 34.733 32.500 0.038 0.000 1.423 92 K HN 0.349 nan 8.250 nan 0.000 0.438 93 D N -0.162 120.267 120.400 0.048 0.000 2.717 93 D HA 0.415 4.823 4.640 -0.386 0.000 0.223 93 D C -1.647 174.649 176.300 -0.006 0.000 1.240 93 D CA -0.237 53.782 54.000 0.031 0.000 0.801 93 D CB 2.621 43.461 40.800 0.066 0.000 1.556 93 D HN 0.571 nan 8.370 nan 0.000 0.462 94 S N 0.585 116.265 115.700 -0.033 0.000 2.536 94 S HA 0.759 4.998 4.470 -0.386 0.000 0.298 94 S C -1.328 173.233 174.600 -0.065 0.000 1.083 94 S CA -0.743 57.409 58.200 -0.081 0.000 0.995 94 S CB 1.933 65.071 63.200 -0.104 0.000 1.058 94 S HN 0.391 nan 8.310 nan 0.000 0.488 95 V N 2.334 122.198 119.914 -0.083 0.000 2.789 95 V HA 0.744 4.632 4.120 -0.386 0.000 0.311 95 V C -1.009 175.067 176.094 -0.030 0.000 1.073 95 V CA -0.122 62.164 62.300 -0.024 0.000 0.921 95 V CB 2.252 34.108 31.823 0.055 0.000 1.009 95 V HN 0.958 nan 8.190 nan 0.000 0.426 96 T N 7.248 121.800 114.554 -0.004 0.000 2.841 96 T HA 0.759 4.877 4.350 -0.386 0.000 0.283 96 T C -0.883 173.870 174.700 0.089 0.000 1.000 96 T CA -0.147 61.917 62.100 -0.059 0.000 0.977 96 T CB 1.166 69.965 68.868 -0.114 0.000 0.979 96 T HN 0.693 nan 8.240 nan 0.000 0.446 97 F N -0.789 119.176 119.950 0.026 0.000 2.629 97 F HA 0.725 5.012 4.527 -0.400 0.000 0.316 97 F C -0.916 174.908 175.800 0.039 0.000 1.081 97 F CA -1.460 56.563 58.000 0.038 0.000 0.954 97 F CB 0.884 39.921 39.000 0.062 0.000 1.337 97 F HN 0.201 nan 8.300 nan 0.000 0.474 98 D N 1.683 122.215 120.400 0.219 0.000 2.317 98 D HA 0.189 4.598 4.640 -0.386 0.000 0.252 98 D C 1.243 177.656 176.300 0.188 0.000 1.174 98 D CA -0.122 53.944 54.000 0.112 0.000 0.866 98 D CB 2.090 42.947 40.800 0.094 0.000 1.127 98 D HN 0.483 nan 8.370 nan 0.000 0.467 99 V N 2.604 122.557 119.914 0.066 0.000 2.688 99 V HA -0.263 3.625 4.120 -0.386 0.000 0.256 99 V C 2.467 178.617 176.094 0.092 0.000 1.084 99 V CA 2.061 64.415 62.300 0.091 0.000 1.103 99 V CB -0.614 31.219 31.823 0.016 0.000 0.688 99 V HN 0.660 nan 8.190 nan 0.000 0.480 100 S N 0.153 115.898 115.700 0.075 0.000 2.440 100 S HA -0.267 3.972 4.470 -0.386 0.000 0.240 100 S C 1.814 176.457 174.600 0.072 0.000 1.014 100 S CA 1.520 59.758 58.200 0.064 0.000 0.980 100 S CB -0.476 62.755 63.200 0.052 0.000 0.775 100 S HN 0.674 nan 8.310 nan 0.000 0.499 101 K N 0.287 120.742 120.400 0.092 0.000 2.486 101 K HA 0.258 4.346 4.320 -0.386 0.000 0.194 101 K C 0.012 176.622 176.600 0.017 0.000 1.033 101 K CA 0.199 56.524 56.287 0.063 0.000 1.004 101 K CB -0.123 32.417 32.500 0.068 0.000 0.798 101 K HN 0.451 nan 8.250 nan 0.000 0.495 102 L N 0.769 122.003 121.223 0.019 0.000 2.325 102 L HA 0.210 4.319 4.340 -0.386 0.000 0.278 102 L C -0.124 176.819 176.870 0.121 0.000 1.023 102 L CA -0.820 54.007 54.840 -0.023 0.000 0.811 102 L CB 1.649 43.642 42.059 -0.110 0.000 1.249 102 L HN -0.292 nan 8.230 nan 0.000 0.431 103 K N 2.165 122.721 120.400 0.261 0.000 2.234 103 K HA 0.193 4.282 4.320 -0.386 0.000 0.277 103 K C -0.314 176.399 176.600 0.188 0.000 1.038 103 K CA -0.756 55.646 56.287 0.192 0.000 0.888 103 K CB 1.250 33.850 32.500 0.167 0.000 1.091 103 K HN 0.716 nan 8.250 nan 0.000 0.467 104 E N 3.000 123.268 120.200 0.114 0.000 2.452 104 E HA 0.241 4.360 4.350 -0.386 0.000 0.261 104 E C 1.080 177.727 176.600 0.079 0.000 0.987 104 E CA 1.134 57.589 56.400 0.092 0.000 0.926 104 E CB 0.355 30.090 29.700 0.059 0.000 0.934 104 E HN 0.943 nan 8.360 nan 0.000 0.452 105 G N 2.264 111.111 108.800 0.078 0.000 2.189 105 G HA2 -0.408 3.321 3.960 -0.386 0.000 0.267 105 G HA3 -0.408 3.321 3.960 -0.386 0.000 0.267 105 G C 0.241 175.157 174.900 0.027 0.000 0.975 105 G CA 0.528 45.658 45.100 0.050 0.000 0.644 105 G HN 0.774 nan 8.290 nan 0.000 0.537 106 E N -0.093 120.128 120.200 0.035 0.000 2.322 106 E HA 0.418 4.537 4.350 -0.386 0.000 0.257 106 E C 0.124 176.582 176.600 -0.237 0.000 1.155 106 E CA -0.605 55.721 56.400 -0.124 0.000 0.936 106 E CB 0.349 29.918 29.700 -0.217 0.000 1.130 106 E HN 0.339 nan 8.360 nan 0.000 0.465 107 Q N 2.162 121.735 119.800 -0.379 0.000 2.441 107 Q HA 0.173 4.282 4.340 -0.386 0.000 0.234 107 Q C -1.468 174.273 176.000 -0.432 0.000 1.078 107 Q CA -0.109 55.523 55.803 -0.286 0.000 0.907 107 Q CB 0.429 29.059 28.738 -0.180 0.000 1.269 107 Q HN 0.331 nan 8.270 nan 0.000 0.502 108 Y N 1.225 121.530 120.300 0.008 0.000 2.409 108 Y HA 0.456 4.773 4.550 -0.389 0.000 0.339 108 Y C 0.184 176.095 175.900 0.019 0.000 1.033 108 Y CA -0.955 57.151 58.100 0.010 0.000 1.094 108 Y CB 1.308 39.772 38.460 0.006 0.000 1.210 108 Y HN 0.374 nan 8.280 nan 0.000 0.456 109 M N 4.176 123.888 119.600 0.188 0.000 2.436 109 M HA 0.385 4.633 4.480 -0.386 0.000 0.331 109 M C -0.886 175.478 176.300 0.107 0.000 1.135 109 M CA -0.978 54.392 55.300 0.118 0.000 0.987 109 M CB 1.285 33.957 32.600 0.119 0.000 1.687 109 M HN 0.651 nan 8.290 nan 0.000 0.445 110 F N 1.857 121.772 119.950 -0.058 0.000 2.507 110 F HA 0.972 5.230 4.527 -0.448 0.000 0.327 110 F C -1.149 174.556 175.800 -0.159 0.000 1.068 110 F CA -1.320 56.385 58.000 -0.492 0.000 0.965 110 F CB 1.223 39.782 39.000 -0.735 0.000 1.192 110 F HN 0.541 nan 8.300 nan 0.000 0.476 111 F N -0.025 119.867 119.950 -0.097 0.000 2.799 111 F HA 0.483 4.778 4.527 -0.386 0.000 0.316 111 F C -1.619 174.343 175.800 0.270 0.000 1.155 111 F CA -1.964 56.118 58.000 0.136 0.000 0.916 111 F CB 0.268 39.259 39.000 -0.015 0.000 1.294 111 F HN 0.851 nan 8.300 nan 0.000 0.447 112 C N 2.558 122.197 119.300 0.566 0.000 2.285 112 C HA 0.549 4.778 4.460 -0.386 0.000 0.335 112 C C 1.792 176.982 174.990 0.335 0.000 1.267 112 C CA 0.495 59.740 59.018 0.378 0.000 1.762 112 C CB -0.013 27.848 27.740 0.203 0.000 2.365 112 C HN 1.054 nan 8.230 nan 0.000 0.527 113 S N 5.983 121.856 115.700 0.289 0.000 2.356 113 S HA -0.071 4.167 4.470 -0.386 0.000 0.223 113 S C -0.609 173.964 174.600 -0.045 0.000 1.032 113 S CA 1.752 60.084 58.200 0.220 0.000 1.005 113 S CB -1.458 61.882 63.200 0.232 0.000 0.867 113 S HN 0.820 nan 8.310 nan 0.000 0.449 114 P HA -0.024 nan 4.420 nan 0.000 0.223 114 P C 0.233 177.165 177.300 -0.614 0.000 1.151 114 P CA 1.309 63.997 63.100 -0.686 0.000 0.787 114 P CB -0.357 30.575 31.700 -1.281 0.000 0.788 115 H N -1.559 117.467 119.070 -0.074 0.000 2.592 115 H HA 0.177 4.496 4.556 -0.394 0.000 0.279 115 H C 2.107 177.404 175.328 -0.051 0.000 1.089 115 H CA -0.283 55.728 56.048 -0.063 0.000 1.150 115 H CB 0.183 29.913 29.762 -0.052 0.000 1.575 115 H HN -0.008 nan 8.280 nan 0.000 0.547 116 Q N 1.161 120.987 119.800 0.043 0.000 2.096 116 Q HA -0.111 3.998 4.340 -0.386 0.000 0.204 116 Q C 2.194 178.171 176.000 -0.039 0.000 0.982 116 Q CA 1.780 57.590 55.803 0.010 0.000 0.850 116 Q CB -0.316 28.378 28.738 -0.074 0.000 0.901 116 Q HN 0.628 nan 8.270 nan 0.000 0.422 117 G N 0.012 108.782 108.800 -0.049 0.000 2.471 117 G HA2 -0.101 3.628 3.960 -0.386 0.000 0.219 117 G HA3 -0.101 3.628 3.960 -0.386 0.000 0.219 117 G C 1.269 176.155 174.900 -0.024 0.000 1.125 117 G CA 0.765 45.835 45.100 -0.049 0.000 0.775 117 G HN 0.469 nan 8.290 nan 0.000 0.548 118 A N -0.552 122.269 122.820 0.002 0.000 2.251 118 A HA 0.501 4.590 4.320 -0.386 0.000 0.209 118 A C 1.841 179.416 177.584 -0.014 0.000 1.187 118 A CA 1.186 53.225 52.037 0.004 0.000 0.823 118 A CB -0.274 18.744 19.000 0.031 0.000 0.846 118 A HN 1.493 nan 8.150 nan 0.000 0.486 119 G N -1.592 107.198 108.800 -0.017 0.000 2.148 119 G HA2 -0.214 3.515 3.960 -0.386 0.000 0.203 119 G HA3 -0.214 3.515 3.960 -0.386 0.000 0.203 119 G C 0.231 175.127 174.900 -0.008 0.000 0.993 119 G CA 0.142 45.230 45.100 -0.020 0.000 0.661 119 G HN 0.403 nan 8.290 nan 0.000 0.518 120 M N 1.599 121.194 119.600 -0.009 0.000 3.011 120 M HA 0.392 4.641 4.480 -0.386 0.000 0.292 120 M C 0.528 176.955 176.300 0.211 0.000 1.440 120 M CA 0.395 55.678 55.300 -0.028 0.000 1.552 120 M CB -0.372 32.088 32.600 -0.233 0.000 1.187 120 M HN 0.431 nan 8.290 nan 0.000 0.520 121 K N 1.393 121.912 120.400 0.198 0.000 2.578 121 K HA 0.944 5.033 4.320 -0.386 0.000 0.287 121 K C -0.926 175.473 176.600 -0.335 0.000 1.010 121 K CA -1.227 55.070 56.287 0.016 0.000 0.889 121 K CB 1.512 34.001 32.500 -0.018 0.000 1.514 121 K HN 0.368 nan 8.250 nan 0.000 0.424 122 G N -0.053 108.169 108.800 -0.964 0.000 2.554 122 G HA2 0.522 4.250 3.960 -0.386 0.000 0.306 122 G HA3 0.522 4.250 3.960 -0.386 0.000 0.306 122 G C -1.361 173.087 174.900 -0.754 0.000 1.320 122 G CA -0.395 44.157 45.100 -0.915 0.000 0.800 122 G HN 0.844 nan 8.290 nan 0.000 0.481 123 T N -1.873 112.542 114.554 -0.231 0.000 2.945 123 T HA 0.771 4.889 4.350 -0.386 0.000 0.286 123 T C -0.567 174.310 174.700 0.295 0.000 1.025 123 T CA -0.683 61.434 62.100 0.028 0.000 1.039 123 T CB 2.006 70.901 68.868 0.045 0.000 1.068 123 T HN 0.899 nan 8.240 nan 0.000 0.497 124 L N 1.056 122.447 121.223 0.280 0.000 2.410 124 L HA 0.710 4.819 4.340 -0.386 0.000 0.270 124 L C -1.180 175.821 176.870 0.218 0.000 0.983 124 L CA -0.324 54.678 54.840 0.269 0.000 0.822 124 L CB 2.309 44.544 42.059 0.293 0.000 1.285 124 L HN 0.963 nan 8.230 nan 0.000 0.409 125 T N 5.046 119.680 114.554 0.134 0.000 2.921 125 T HA 0.337 4.456 4.350 -0.386 0.000 0.297 125 T C -0.678 174.057 174.700 0.059 0.000 1.013 125 T CA -0.402 61.774 62.100 0.127 0.000 0.990 125 T CB 1.781 70.704 68.868 0.092 0.000 1.023 125 T HN 0.484 nan 8.240 nan 0.000 0.447 126 L N 3.236 124.508 121.223 0.083 0.000 2.363 126 L HA 0.515 4.624 4.340 -0.386 0.000 0.286 126 L C 0.581 177.475 176.870 0.040 0.000 1.106 126 L CA -0.083 54.779 54.840 0.036 0.000 0.859 126 L CB -0.431 41.665 42.059 0.062 0.000 1.223 126 L HN 0.864 nan 8.230 nan 0.000 0.446 127 K N 0.000 120.412 120.400 0.021 0.000 2.780 127 K HA 0.000 4.089 4.320 -0.386 0.000 0.191 127 K CA 0.000 56.302 56.287 0.025 0.000 0.838 127 K CB 0.000 32.514 32.500 0.023 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543