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 1wo8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKALALIAHD AKKDEMVAFC LRHKDVLARY PLLATGTTGA RIQEATGLAV DATA SEQUENCE ERVLSGPLGG DLQIGARVAE GKVLAVVFLQ DPLTAKPHEP DVQALMRVCN DATA SEQUENCE VHGVPLATNL VAAEALIAWI RKGTPQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.064 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.071 0.000 1.302 2 K N 0.824 121.293 120.400 0.116 0.000 2.276 2 K HA 0.560 4.880 4.320 0.001 0.000 0.259 2 K C -0.151 176.555 176.600 0.176 0.000 1.001 2 K CA -0.158 56.202 56.287 0.122 0.000 0.927 2 K CB 0.750 33.322 32.500 0.120 0.000 0.969 2 K HN 0.617 nan 8.250 nan 0.000 0.490 3 A N 2.264 125.154 122.820 0.117 0.000 2.286 3 A HA 0.457 4.777 4.320 0.001 0.000 0.286 3 A C -0.442 177.190 177.584 0.081 0.000 1.097 3 A CA -0.656 51.449 52.037 0.113 0.000 0.821 3 A CB 0.318 19.357 19.000 0.065 0.000 1.076 3 A HN 0.596 nan 8.150 nan 0.000 0.490 4 L N 1.213 122.473 121.223 0.062 0.000 2.287 4 L HA 0.578 4.918 4.340 0.001 0.000 0.287 4 L C 0.425 177.306 176.870 0.018 0.000 1.022 4 L CA -0.467 54.380 54.840 0.012 0.000 0.814 4 L CB 1.561 43.603 42.059 -0.028 0.000 1.217 4 L HN 0.763 nan 8.230 nan 0.000 0.420 5 A N 5.597 128.418 122.820 0.001 0.000 2.290 5 A HA 0.787 5.107 4.320 0.001 0.000 0.310 5 A C -0.597 176.962 177.584 -0.042 0.000 1.202 5 A CA -0.392 51.630 52.037 -0.025 0.000 0.837 5 A CB 0.515 19.491 19.000 -0.040 0.000 1.139 5 A HN 0.694 nan 8.150 nan 0.000 0.509 6 L N 3.533 124.722 121.223 -0.057 0.000 2.349 6 L HA 0.614 4.955 4.340 0.001 0.000 0.278 6 L C -0.892 175.890 176.870 -0.146 0.000 0.996 6 L CA -0.099 54.701 54.840 -0.066 0.000 0.825 6 L CB 1.396 43.457 42.059 0.002 0.000 1.243 6 L HN 0.593 nan 8.230 nan 0.000 0.412 7 I N 2.595 123.026 120.570 -0.232 0.000 2.619 7 I HA 0.784 4.954 4.170 0.001 0.000 0.292 7 I C -0.546 175.426 176.117 -0.243 0.000 1.100 7 I CA -0.597 60.467 61.300 -0.393 0.000 1.043 7 I CB 2.347 39.755 38.000 -0.987 0.000 1.239 7 I HN 0.644 nan 8.210 nan 0.000 0.420 8 A N 4.114 126.860 122.820 -0.124 0.000 2.427 8 A HA 0.598 4.919 4.320 0.001 0.000 0.298 8 A C -1.102 176.560 177.584 0.131 0.000 1.036 8 A CA -0.465 51.584 52.037 0.020 0.000 0.701 8 A CB 0.697 19.712 19.000 0.025 0.000 1.250 8 A HN 0.838 nan 8.150 nan 0.000 0.412 9 H N 1.006 120.197 119.070 0.203 0.000 2.757 9 H HA 0.038 4.594 4.556 0.000 0.000 0.370 9 H C 0.365 175.755 175.328 0.102 0.000 1.172 9 H CA -0.386 55.769 56.048 0.178 0.000 1.426 9 H CB 0.958 30.831 29.762 0.185 0.000 1.438 9 H HN 0.767 nan 8.280 nan 0.000 0.612 10 D N 1.991 122.521 120.400 0.218 0.000 2.154 10 D HA -0.240 4.400 4.640 0.001 0.000 0.190 10 D C 2.033 178.394 176.300 0.101 0.000 1.003 10 D CA 1.818 55.891 54.000 0.122 0.000 0.849 10 D CB -0.573 40.278 40.800 0.085 0.000 0.942 10 D HN 0.679 nan 8.370 nan 0.000 0.446 11 A N 0.081 122.964 122.820 0.105 0.000 2.125 11 A HA -0.140 4.180 4.320 0.001 0.000 0.219 11 A C 1.680 179.309 177.584 0.075 0.000 1.156 11 A CA 1.238 53.321 52.037 0.077 0.000 0.671 11 A CB -0.022 19.018 19.000 0.066 0.000 0.794 11 A HN 0.023 nan 8.150 nan 0.000 0.459 12 K N -0.593 119.864 120.400 0.095 0.000 2.374 12 K HA 0.181 4.501 4.320 0.001 0.000 0.202 12 K C 1.045 177.682 176.600 0.062 0.000 1.040 12 K CA 0.058 56.387 56.287 0.070 0.000 1.085 12 K CB 0.324 32.863 32.500 0.065 0.000 0.873 12 K HN 0.469 nan 8.250 nan 0.000 0.539 13 K N 1.066 121.508 120.400 0.069 0.000 2.057 13 K HA -0.129 4.191 4.320 0.001 0.000 0.207 13 K C 1.065 177.699 176.600 0.055 0.000 1.049 13 K CA 1.458 57.780 56.287 0.058 0.000 0.931 13 K CB 0.105 32.638 32.500 0.056 0.000 0.714 13 K HN 0.006 nan 8.250 nan 0.000 0.440 14 D N 0.681 121.112 120.400 0.052 0.000 2.117 14 D HA -0.180 4.461 4.640 0.001 0.000 0.197 14 D C 1.770 178.108 176.300 0.063 0.000 0.987 14 D CA 1.064 55.095 54.000 0.051 0.000 0.829 14 D CB -0.059 40.766 40.800 0.043 0.000 0.961 14 D HN 0.293 nan 8.370 nan 0.000 0.460 15 E N -0.389 119.848 120.200 0.062 0.000 2.077 15 E HA -0.211 4.139 4.350 0.001 0.000 0.193 15 E C 1.951 178.616 176.600 0.108 0.000 0.989 15 E CA 0.853 57.297 56.400 0.074 0.000 0.800 15 E CB -0.025 29.704 29.700 0.048 0.000 0.746 15 E HN 0.055 nan 8.360 nan 0.000 0.452 16 M N 0.163 119.813 119.600 0.083 0.000 2.086 16 M HA -0.121 4.359 4.480 0.001 0.000 0.261 16 M C 1.978 178.387 176.300 0.182 0.000 1.067 16 M CA 1.359 56.726 55.300 0.111 0.000 1.116 16 M CB -0.258 32.376 32.600 0.056 0.000 1.348 16 M HN 0.060 nan 8.290 nan 0.000 0.407 17 V N 0.717 120.703 119.914 0.119 0.000 2.295 17 V HA -0.259 3.862 4.120 0.001 0.000 0.246 17 V C 2.619 178.777 176.094 0.107 0.000 1.049 17 V CA 1.915 64.275 62.300 0.101 0.000 1.024 17 V CB -1.795 30.067 31.823 0.064 0.000 0.648 17 V HN 0.657 nan 8.190 nan 0.000 0.447 18 A N -0.560 122.325 122.820 0.107 0.000 1.933 18 A HA -0.251 4.069 4.320 0.001 0.000 0.218 18 A C 2.113 179.762 177.584 0.109 0.000 1.175 18 A CA 2.062 54.150 52.037 0.085 0.000 0.628 18 A CB -0.720 18.327 19.000 0.079 0.000 0.814 18 A HN 0.555 nan 8.150 nan 0.000 0.444 19 F N 0.428 120.401 119.950 0.039 0.000 2.102 19 F HA -0.229 4.298 4.527 0.000 0.000 0.298 19 F C 2.373 178.242 175.800 0.114 0.000 1.105 19 F CA 1.851 59.907 58.000 0.092 0.000 1.239 19 F CB -0.578 38.494 39.000 0.119 0.000 0.991 19 F HN 0.285 nan 8.300 nan 0.000 0.474 20 C N 0.487 119.886 119.300 0.166 0.000 2.435 20 C HA -0.075 4.385 4.460 0.001 0.000 0.279 20 C C 2.823 177.786 174.990 -0.046 0.000 1.321 20 C CA 0.639 59.686 59.018 0.048 0.000 1.752 20 C CB -1.420 26.400 27.740 0.134 0.000 1.959 20 C HN 0.525 nan 8.230 nan 0.000 0.500 21 L N 0.208 121.407 121.223 -0.041 0.000 2.056 21 L HA -0.118 4.222 4.340 0.001 0.000 0.207 21 L C 2.913 179.694 176.870 -0.148 0.000 1.078 21 L CA 1.412 56.213 54.840 -0.065 0.000 0.749 21 L CB -0.553 41.484 42.059 -0.037 0.000 0.901 21 L HN 0.324 nan 8.230 nan 0.000 0.433 22 R N -0.946 119.396 120.500 -0.263 0.000 2.115 22 R HA -0.086 4.255 4.340 0.001 0.000 0.230 22 R C 0.954 176.890 176.300 -0.606 0.000 1.111 22 R CA 0.850 56.675 56.100 -0.458 0.000 0.976 22 R CB -0.119 29.797 30.300 -0.640 0.000 0.870 22 R HN 0.475 nan 8.270 nan 0.000 0.445 23 H N -0.439 118.466 119.070 -0.275 0.000 2.469 23 H HA 0.163 4.719 4.556 0.000 0.000 0.286 23 H C 0.947 176.186 175.328 -0.149 0.000 1.106 23 H CA -0.139 55.758 56.048 -0.252 0.000 1.055 23 H CB 0.583 30.080 29.762 -0.441 0.000 1.618 23 H HN 0.098 nan 8.280 nan 0.000 0.559 24 K N 0.829 121.201 120.400 -0.047 0.000 2.113 24 K HA -0.158 4.163 4.320 0.001 0.000 0.208 24 K C 0.915 177.523 176.600 0.014 0.000 1.047 24 K CA 1.555 57.835 56.287 -0.011 0.000 0.928 24 K CB 0.350 32.837 32.500 -0.022 0.000 0.716 24 K HN 0.141 nan 8.250 nan 0.000 0.446 25 D N -0.288 120.118 120.400 0.011 0.000 2.183 25 D HA -0.102 4.538 4.640 0.001 0.000 0.203 25 D C 1.848 178.177 176.300 0.048 0.000 0.969 25 D CA 0.758 54.771 54.000 0.022 0.000 0.842 25 D CB 0.029 40.836 40.800 0.012 0.000 0.957 25 D HN 0.017 nan 8.370 nan 0.000 0.484 26 V N 0.992 120.943 119.914 0.063 0.000 2.323 26 V HA -0.165 3.955 4.120 0.001 0.000 0.244 26 V C 2.605 178.786 176.094 0.146 0.000 1.041 26 V CA 0.982 63.339 62.300 0.094 0.000 1.025 26 V CB -0.443 31.413 31.823 0.055 0.000 0.656 26 V HN 0.180 nan 8.190 nan 0.000 0.451 27 L N 0.505 121.788 121.223 0.100 0.000 2.083 27 L HA -0.142 4.199 4.340 0.001 0.000 0.209 27 L C 2.639 179.591 176.870 0.137 0.000 1.083 27 L CA 1.477 56.388 54.840 0.118 0.000 0.752 27 L CB -0.819 41.287 42.059 0.078 0.000 0.899 27 L HN 0.364 nan 8.230 nan 0.000 0.433 28 A N 0.117 122.992 122.820 0.091 0.000 2.178 28 A HA -0.148 4.172 4.320 0.001 0.000 0.218 28 A C 2.235 179.851 177.584 0.053 0.000 1.157 28 A CA 1.133 53.207 52.037 0.061 0.000 0.689 28 A CB -0.438 18.582 19.000 0.033 0.000 0.787 28 A HN 0.392 nan 8.150 nan 0.000 0.465 29 R N -2.360 118.191 120.500 0.085 0.000 2.317 29 R HA 0.200 4.541 4.340 0.001 0.000 0.208 29 R C -0.776 175.417 176.300 -0.178 0.000 0.914 29 R CA 0.180 56.260 56.100 -0.033 0.000 1.060 29 R CB 0.119 30.392 30.300 -0.044 0.000 1.015 29 R HN 0.551 nan 8.270 nan 0.000 0.498 30 Y N -0.165 120.136 120.300 0.002 0.000 2.536 30 Y HA 0.368 4.918 4.550 0.000 0.000 0.347 30 Y C -2.265 173.640 175.900 0.010 0.000 1.000 30 Y CA -3.334 54.769 58.100 0.006 0.000 1.051 30 Y CB 1.320 39.789 38.460 0.014 0.000 1.259 30 Y HN -0.211 nan 8.280 nan 0.000 0.468 31 P HA 0.225 nan 4.420 nan 0.000 0.276 31 P C -1.060 176.307 177.300 0.111 0.000 1.235 31 P CA 0.072 63.230 63.100 0.097 0.000 0.772 31 P CB 0.507 32.250 31.700 0.071 0.000 0.871 32 L N 3.600 124.869 121.223 0.076 0.000 2.317 32 L HA 0.602 4.943 4.340 0.001 0.000 0.281 32 L C -0.227 176.664 176.870 0.035 0.000 1.024 32 L CA -0.949 53.928 54.840 0.062 0.000 0.810 32 L CB 1.346 43.442 42.059 0.061 0.000 1.240 32 L HN 0.242 nan 8.230 nan 0.000 0.427 33 L N 3.116 124.352 121.223 0.021 0.000 2.386 33 L HA 0.941 5.282 4.340 0.001 0.000 0.271 33 L C -0.848 176.009 176.870 -0.022 0.000 0.993 33 L CA -0.066 54.773 54.840 -0.001 0.000 0.819 33 L CB 1.790 43.847 42.059 -0.003 0.000 1.294 33 L HN 0.741 nan 8.230 nan 0.000 0.414 34 A N 1.559 124.357 122.820 -0.035 0.000 2.612 34 A HA 0.711 5.032 4.320 0.001 0.000 0.293 34 A C -0.546 176.995 177.584 -0.073 0.000 1.075 34 A CA -0.116 51.884 52.037 -0.062 0.000 0.680 34 A CB 1.025 20.001 19.000 -0.041 0.000 1.279 34 A HN 0.808 nan 8.150 nan 0.000 0.411 35 T N -0.180 114.309 114.554 -0.109 0.000 2.900 35 T HA 0.421 4.771 4.350 0.001 0.000 0.307 35 T C 1.623 176.283 174.700 -0.067 0.000 1.065 35 T CA 0.234 62.272 62.100 -0.103 0.000 1.105 35 T CB 0.765 69.546 68.868 -0.146 0.000 0.979 35 T HN 1.785 nan 8.240 nan 0.000 0.544 36 G N 1.662 110.430 108.800 -0.054 0.000 2.719 36 G HA2 -0.316 3.645 3.960 0.001 0.000 0.219 36 G HA3 -0.316 3.645 3.960 0.001 0.000 0.219 36 G C 1.501 176.386 174.900 -0.025 0.000 1.234 36 G CA 1.644 46.723 45.100 -0.035 0.000 0.788 36 G HN 0.796 nan 8.290 nan 0.000 0.619 37 T N 0.353 114.893 114.554 -0.023 0.000 2.777 37 T HA -0.064 4.286 4.350 0.001 0.000 0.266 37 T C 2.612 177.309 174.700 -0.005 0.000 1.040 37 T CA 1.764 63.859 62.100 -0.009 0.000 1.141 37 T CB -0.558 68.309 68.868 -0.002 0.000 0.868 37 T HN 0.322 nan 8.240 nan 0.000 0.444 38 T N 1.321 115.866 114.554 -0.015 0.000 2.720 38 T HA -0.063 4.287 4.350 0.001 0.000 0.268 38 T C 2.282 176.979 174.700 -0.004 0.000 1.037 38 T CA 1.383 63.477 62.100 -0.011 0.000 1.144 38 T CB -0.848 67.996 68.868 -0.039 0.000 0.864 38 T HN 0.527 nan 8.240 nan 0.000 0.444 39 G N 0.980 109.772 108.800 -0.014 0.000 2.418 39 G HA2 -0.046 3.914 3.960 0.001 0.000 0.217 39 G HA3 -0.046 3.914 3.960 0.001 0.000 0.217 39 G C 1.826 176.729 174.900 0.005 0.000 1.158 39 G CA 0.913 46.010 45.100 -0.004 0.000 0.771 39 G HN 0.581 nan 8.290 nan 0.000 0.545 40 A N 0.744 123.565 122.820 0.002 0.000 1.902 40 A HA -0.010 4.310 4.320 0.001 0.000 0.217 40 A C 2.502 180.093 177.584 0.012 0.000 1.181 40 A CA 1.510 53.550 52.037 0.006 0.000 0.623 40 A CB -0.323 18.680 19.000 0.003 0.000 0.818 40 A HN 0.235 nan 8.150 nan 0.000 0.443 41 R N -0.363 120.146 120.500 0.015 0.000 2.081 41 R HA -0.057 4.283 4.340 0.001 0.000 0.235 41 R C 2.034 178.350 176.300 0.027 0.000 1.131 41 R CA 1.494 57.606 56.100 0.021 0.000 0.960 41 R CB -0.814 29.502 30.300 0.025 0.000 0.856 41 R HN 0.647 nan 8.270 nan 0.000 0.436 42 I N 0.744 121.332 120.570 0.030 0.000 2.202 42 I HA -0.296 3.874 4.170 0.001 0.000 0.242 42 I C 2.818 178.953 176.117 0.030 0.000 1.091 42 I CA 1.326 62.649 61.300 0.039 0.000 1.368 42 I CB -0.305 37.724 38.000 0.048 0.000 1.058 42 I HN 0.190 nan 8.210 nan 0.000 0.410 43 Q N 1.187 121.000 119.800 0.023 0.000 2.079 43 Q HA -0.246 4.094 4.340 0.001 0.000 0.200 43 Q C 2.061 178.070 176.000 0.015 0.000 0.974 43 Q CA 1.911 57.725 55.803 0.018 0.000 0.840 43 Q CB -0.021 28.726 28.738 0.014 0.000 0.898 43 Q HN 0.638 nan 8.270 nan 0.000 0.430 44 E N -0.676 119.533 120.200 0.014 0.000 2.150 44 E HA -0.166 4.184 4.350 0.001 0.000 0.193 44 E C 1.704 178.312 176.600 0.013 0.000 0.985 44 E CA 1.081 57.489 56.400 0.012 0.000 0.814 44 E CB -0.206 29.501 29.700 0.012 0.000 0.752 44 E HN 0.383 nan 8.360 nan 0.000 0.466 45 A N 1.466 124.296 122.820 0.016 0.000 1.943 45 A HA -0.042 4.279 4.320 0.001 0.000 0.213 45 A C 2.388 179.980 177.584 0.012 0.000 1.181 45 A CA 1.468 53.514 52.037 0.015 0.000 0.653 45 A CB -0.423 18.589 19.000 0.021 0.000 0.833 45 A HN 0.415 nan 8.150 nan 0.000 0.451 46 T N -5.500 109.064 114.554 0.015 0.000 3.014 46 T HA 0.405 4.755 4.350 0.001 0.000 0.250 46 T C 1.499 176.205 174.700 0.010 0.000 1.060 46 T CA 1.183 63.289 62.100 0.011 0.000 1.040 46 T CB 0.309 69.187 68.868 0.017 0.000 0.971 46 T HN 1.631 nan 8.240 nan 0.000 0.497 47 G N 1.486 110.293 108.800 0.011 0.000 2.179 47 G HA2 -0.224 3.736 3.960 0.001 0.000 0.260 47 G HA3 -0.224 3.736 3.960 0.001 0.000 0.260 47 G C 0.008 174.915 174.900 0.012 0.000 0.977 47 G CA 0.237 45.343 45.100 0.010 0.000 0.641 47 G HN 0.644 nan 8.290 nan 0.000 0.533 48 L N 1.172 122.405 121.223 0.017 0.000 2.453 48 L HA 0.498 4.838 4.340 0.001 0.000 0.272 48 L C 1.262 178.145 176.870 0.022 0.000 1.182 48 L CA 0.073 54.927 54.840 0.023 0.000 0.858 48 L CB 0.919 42.998 42.059 0.032 0.000 1.120 48 L HN 0.373 nan 8.230 nan 0.000 0.474 49 A N 4.470 127.302 122.820 0.021 0.000 2.409 49 A HA 0.546 4.866 4.320 0.001 0.000 0.267 49 A C -0.439 177.159 177.584 0.023 0.000 1.127 49 A CA -0.291 51.758 52.037 0.018 0.000 0.795 49 A CB 0.358 19.367 19.000 0.015 0.000 1.061 49 A HN 0.435 nan 8.150 nan 0.000 0.502 50 V N 3.275 123.200 119.914 0.019 0.000 2.525 50 V HA 0.259 4.380 4.120 0.001 0.000 0.299 50 V C 0.065 176.165 176.094 0.010 0.000 1.034 50 V CA -0.687 61.624 62.300 0.019 0.000 0.863 50 V CB 1.625 33.459 31.823 0.018 0.000 0.999 50 V HN 1.037 nan 8.190 nan 0.000 0.423 51 E N 5.125 125.331 120.200 0.009 0.000 2.290 51 E HA 0.280 4.630 4.350 0.001 0.000 0.277 51 E C -0.352 176.244 176.600 -0.006 0.000 1.035 51 E CA -0.484 55.917 56.400 0.002 0.000 0.873 51 E CB 0.677 30.380 29.700 0.004 0.000 1.029 51 E HN 0.521 nan 8.360 nan 0.000 0.419 52 R N 3.427 123.922 120.500 -0.009 0.000 2.294 52 R HA 0.272 4.613 4.340 0.001 0.000 0.319 52 R C 0.045 176.332 176.300 -0.021 0.000 0.984 52 R CA -0.622 55.468 56.100 -0.017 0.000 0.861 52 R CB 1.442 31.734 30.300 -0.013 0.000 1.104 52 R HN 0.458 nan 8.270 nan 0.000 0.451 53 V N 0.906 120.802 119.914 -0.030 0.000 3.420 53 V HA 0.530 4.651 4.120 0.001 0.000 0.295 53 V C 0.590 176.662 176.094 -0.036 0.000 1.201 53 V CA -1.146 61.135 62.300 -0.031 0.000 0.995 53 V CB 0.427 32.228 31.823 -0.038 0.000 1.244 53 V HN 0.511 nan 8.190 nan 0.000 0.466 54 L N 1.584 122.786 121.223 -0.036 0.000 2.476 54 L HA 0.346 4.687 4.340 0.001 0.000 0.255 54 L C 1.134 177.970 176.870 -0.056 0.000 1.218 54 L CA 0.187 55.004 54.840 -0.038 0.000 0.819 54 L CB 0.723 42.763 42.059 -0.032 0.000 1.119 54 L HN 1.038 nan 8.230 nan 0.000 0.485 55 S N -0.170 115.495 115.700 -0.057 0.000 2.589 55 S HA 0.120 4.590 4.470 0.001 0.000 0.265 55 S C 1.154 175.682 174.600 -0.121 0.000 1.342 55 S CA -0.301 57.851 58.200 -0.080 0.000 1.005 55 S CB 1.171 64.333 63.200 -0.064 0.000 0.909 55 S HN 0.773 nan 8.310 nan 0.000 0.555 56 G N 1.368 110.057 108.800 -0.185 0.000 2.491 56 G HA2 -0.116 3.845 3.960 0.001 0.000 0.218 56 G HA3 -0.116 3.845 3.960 0.001 0.000 0.218 56 G C -0.983 173.707 174.900 -0.350 0.000 1.180 56 G CA 0.840 45.761 45.100 -0.299 0.000 0.774 56 G HN 0.673 nan 8.290 nan 0.000 0.562 57 P HA -0.034 nan 4.420 nan 0.000 0.217 57 P C 1.668 178.943 177.300 -0.043 0.000 1.148 57 P CA 0.799 63.819 63.100 -0.132 0.000 0.828 57 P CB -0.082 31.596 31.700 -0.037 0.000 0.783 58 L N -3.090 118.100 121.223 -0.055 0.000 2.591 58 L HA 0.285 4.625 4.340 0.001 0.000 0.228 58 L C 1.423 178.280 176.870 -0.022 0.000 1.133 58 L CA 0.677 55.502 54.840 -0.026 0.000 0.880 58 L CB -0.562 41.482 42.059 -0.025 0.000 1.033 58 L HN 0.146 nan 8.230 nan 0.000 0.450 59 G N -0.987 107.794 108.800 -0.031 0.000 2.205 59 G HA2 -0.208 3.752 3.960 0.001 0.000 0.180 59 G HA3 -0.208 3.752 3.960 0.001 0.000 0.180 59 G C 0.929 175.813 174.900 -0.027 0.000 1.004 59 G CA -0.086 45.005 45.100 -0.015 0.000 0.670 59 G HN 0.339 nan 8.290 nan 0.000 0.496 60 G N 0.786 109.554 108.800 -0.053 0.000 2.469 60 G HA2 -0.135 3.825 3.960 0.001 0.000 0.220 60 G HA3 -0.135 3.825 3.960 0.001 0.000 0.220 60 G C 1.204 176.066 174.900 -0.065 0.000 1.136 60 G CA 1.837 46.898 45.100 -0.064 0.000 0.759 60 G HN 0.443 nan 8.290 nan 0.000 0.562 61 D N 0.345 120.712 120.400 -0.055 0.000 2.178 61 D HA -0.056 4.584 4.640 0.001 0.000 0.201 61 D C 2.605 178.908 176.300 0.005 0.000 0.980 61 D CA 0.413 54.396 54.000 -0.028 0.000 0.842 61 D CB -0.175 40.662 40.800 0.063 0.000 0.948 61 D HN 0.328 nan 8.370 nan 0.000 0.472 62 L N 0.192 121.422 121.223 0.011 0.000 2.109 62 L HA -0.111 4.230 4.340 0.001 0.000 0.207 62 L C 2.389 179.260 176.870 0.002 0.000 1.086 62 L CA 0.876 55.726 54.840 0.017 0.000 0.760 62 L CB -0.433 41.638 42.059 0.020 0.000 0.910 62 L HN 0.022 nan 8.230 nan 0.000 0.437 63 Q N 0.216 120.010 119.800 -0.011 0.000 2.084 63 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 63 Q C 2.326 178.314 176.000 -0.021 0.000 0.978 63 Q CA 1.408 57.201 55.803 -0.017 0.000 0.844 63 Q CB -0.033 28.692 28.738 -0.023 0.000 0.898 63 Q HN 0.524 nan 8.270 nan 0.000 0.426 64 I N 0.074 120.626 120.570 -0.030 0.000 2.315 64 I HA -0.160 4.010 4.170 0.001 0.000 0.248 64 I C 2.293 178.401 176.117 -0.015 0.000 1.117 64 I CA 1.003 62.283 61.300 -0.033 0.000 1.404 64 I CB -0.518 37.444 38.000 -0.063 0.000 1.071 64 I HN 0.277 nan 8.210 nan 0.000 0.419 65 G N 0.573 109.373 108.800 0.000 0.000 2.422 65 G HA2 -0.227 3.733 3.960 0.001 0.000 0.218 65 G HA3 -0.227 3.733 3.960 0.001 0.000 0.218 65 G C 1.859 176.759 174.900 0.001 0.000 1.146 65 G CA 0.812 45.923 45.100 0.018 0.000 0.769 65 G HN 0.481 nan 8.290 nan 0.000 0.547 66 A N 0.915 123.731 122.820 -0.007 0.000 1.902 66 A HA 0.000 4.321 4.320 0.001 0.000 0.217 66 A C 2.446 180.004 177.584 -0.044 0.000 1.181 66 A CA 1.505 53.529 52.037 -0.021 0.000 0.623 66 A CB -0.344 18.648 19.000 -0.013 0.000 0.818 66 A HN 0.361 nan 8.150 nan 0.000 0.443 67 R N -0.727 119.752 120.500 -0.034 0.000 2.115 67 R HA -0.036 4.304 4.340 0.001 0.000 0.230 67 R C 1.972 178.241 176.300 -0.053 0.000 1.111 67 R CA 1.217 57.295 56.100 -0.037 0.000 0.976 67 R CB -0.506 29.781 30.300 -0.021 0.000 0.870 67 R HN 0.391 nan 8.270 nan 0.000 0.445 68 V N 1.174 121.061 119.914 -0.046 0.000 2.295 68 V HA -0.229 3.891 4.120 0.001 0.000 0.246 68 V C 2.424 178.419 176.094 -0.165 0.000 1.049 68 V CA 2.018 64.291 62.300 -0.046 0.000 1.024 68 V CB -0.608 31.219 31.823 0.007 0.000 0.648 68 V HN 0.390 nan 8.190 nan 0.000 0.447 69 A N -0.536 122.138 122.820 -0.243 0.000 2.019 69 A HA -0.191 4.130 4.320 0.001 0.000 0.219 69 A C 1.950 179.207 177.584 -0.546 0.000 1.164 69 A CA 1.530 53.172 52.037 -0.659 0.000 0.644 69 A CB -0.382 18.442 19.000 -0.293 0.000 0.805 69 A HN 0.654 nan 8.150 nan 0.000 0.449 70 E N -1.261 118.792 120.200 -0.245 0.000 2.465 70 E HA 0.304 4.654 4.350 0.001 0.000 0.191 70 E C 0.984 177.525 176.600 -0.098 0.000 1.053 70 E CA 0.218 56.532 56.400 -0.142 0.000 0.869 70 E CB -0.077 29.576 29.700 -0.078 0.000 0.977 70 E HN 0.667 nan 8.360 nan 0.000 0.483 71 G N 2.036 110.768 108.800 -0.112 0.000 2.160 71 G HA2 -0.363 3.597 3.960 0.001 0.000 0.251 71 G HA3 -0.363 3.597 3.960 0.001 0.000 0.251 71 G C 0.737 175.635 174.900 -0.005 0.000 1.008 71 G CA 0.676 45.754 45.100 -0.037 0.000 0.724 71 G HN 0.290 nan 8.290 nan 0.000 0.514 72 K N -0.940 119.453 120.400 -0.012 0.000 2.404 72 K HA 0.368 4.688 4.320 0.001 0.000 0.194 72 K C 0.508 177.124 176.600 0.027 0.000 1.023 72 K CA 0.314 56.606 56.287 0.008 0.000 1.094 72 K CB 1.113 33.612 32.500 -0.002 0.000 0.841 72 K HN 0.288 nan 8.250 nan 0.000 0.523 73 V N 2.036 121.966 119.914 0.027 0.000 2.448 73 V HA 0.075 4.196 4.120 0.001 0.000 0.295 73 V C 0.598 176.732 176.094 0.066 0.000 1.025 73 V CA -0.479 61.846 62.300 0.041 0.000 0.859 73 V CB 1.699 33.536 31.823 0.023 0.000 0.988 73 V HN 0.056 nan 8.190 nan 0.000 0.431 74 L N 4.891 126.166 121.223 0.087 0.000 2.095 74 L HA 0.530 4.870 4.340 0.001 0.000 0.204 74 L C 0.786 177.741 176.870 0.141 0.000 1.080 74 L CA 1.992 56.910 54.840 0.129 0.000 0.759 74 L CB 0.020 42.151 42.059 0.120 0.000 0.914 74 L HN 0.825 nan 8.230 nan 0.000 0.439 75 A N -2.057 120.813 122.820 0.083 0.000 2.612 75 A HA 0.661 4.982 4.320 0.001 0.000 0.293 75 A C -1.645 175.952 177.584 0.021 0.000 1.075 75 A CA -0.461 51.609 52.037 0.055 0.000 0.680 75 A CB 1.248 20.307 19.000 0.098 0.000 1.279 75 A HN -0.174 nan 8.150 nan 0.000 0.411 76 V N 0.791 120.709 119.914 0.006 0.000 2.531 76 V HA 0.544 4.664 4.120 0.001 0.000 0.301 76 V C -0.700 175.393 176.094 -0.001 0.000 1.034 76 V CA -0.584 61.718 62.300 0.003 0.000 0.865 76 V CB 1.686 33.523 31.823 0.024 0.000 0.995 76 V HN 0.729 nan 8.190 nan 0.000 0.424 77 V N 5.740 125.643 119.914 -0.019 0.000 2.313 77 V HA 0.426 4.546 4.120 0.001 0.000 0.278 77 V C -0.821 175.269 176.094 -0.007 0.000 1.017 77 V CA -0.324 61.942 62.300 -0.056 0.000 0.823 77 V CB 1.252 32.993 31.823 -0.136 0.000 1.010 77 V HN 0.696 nan 8.190 nan 0.000 0.443 78 F N 6.675 126.534 119.950 -0.152 0.000 2.443 78 F HA 0.536 5.064 4.527 0.001 0.000 0.369 78 F C -0.166 175.514 175.800 -0.200 0.000 1.090 78 F CA -1.672 56.228 58.000 -0.167 0.000 1.129 78 F CB 1.002 39.916 39.000 -0.143 0.000 1.367 78 F HN 0.295 nan 8.300 nan 0.000 0.465 79 L N 6.096 127.412 121.223 0.154 0.000 2.433 79 L HA 0.211 4.551 4.340 0.001 0.000 0.284 79 L C 0.259 177.116 176.870 -0.022 0.000 1.120 79 L CA 0.053 54.896 54.840 0.005 0.000 0.879 79 L CB 0.077 42.114 42.059 -0.035 0.000 1.232 79 L HN 0.485 nan 8.230 nan 0.000 0.454 80 Q N 1.629 121.323 119.800 -0.176 0.000 2.221 80 Q HA 0.237 4.578 4.340 0.001 0.000 0.242 80 Q C -0.575 175.462 176.000 0.061 0.000 0.940 80 Q CA -0.739 54.916 55.803 -0.246 0.000 0.896 80 Q CB 1.790 30.279 28.738 -0.415 0.000 1.226 80 Q HN 0.317 nan 8.270 nan 0.000 0.463 81 D N 1.896 122.501 120.400 0.342 0.000 2.443 81 D HA 0.156 4.796 4.640 0.001 0.000 0.221 81 D C -1.797 174.553 176.300 0.083 0.000 1.097 81 D CA -2.269 51.834 54.000 0.172 0.000 0.865 81 D CB 1.133 42.030 40.800 0.162 0.000 1.034 81 D HN 0.241 nan 8.370 nan 0.000 0.511 82 P HA 0.026 nan 4.420 nan 0.000 0.245 82 P C 0.891 178.184 177.300 -0.012 0.000 1.212 82 P CA 0.257 63.354 63.100 -0.005 0.000 0.774 82 P CB 0.444 32.134 31.700 -0.018 0.000 0.999 83 L N -1.181 120.039 121.223 -0.005 0.000 2.693 83 L HA 0.234 4.574 4.340 0.001 0.000 0.235 83 L C 0.272 177.128 176.870 -0.022 0.000 1.127 83 L CA 0.311 55.144 54.840 -0.012 0.000 0.914 83 L CB 0.116 42.173 42.059 -0.004 0.000 1.193 83 L HN -0.156 nan 8.230 nan 0.000 0.502 84 T N 0.375 114.908 114.554 -0.035 0.000 2.886 84 T HA 0.645 4.995 4.350 0.001 0.000 0.292 84 T C -0.253 174.389 174.700 -0.097 0.000 1.012 84 T CA -0.480 61.585 62.100 -0.059 0.000 0.982 84 T CB 2.479 71.310 68.868 -0.061 0.000 1.018 84 T HN 0.077 nan 8.240 nan 0.000 0.451 85 A N 3.589 126.351 122.820 -0.097 0.000 2.309 85 A HA 0.735 5.055 4.320 0.001 0.000 0.298 85 A C 0.060 177.540 177.584 -0.173 0.000 1.165 85 A CA -0.627 51.339 52.037 -0.119 0.000 0.821 85 A CB 0.410 19.360 19.000 -0.084 0.000 1.102 85 A HN 0.792 nan 8.150 nan 0.000 0.500 86 K N 2.727 122.974 120.400 -0.255 0.000 2.435 86 K HA 0.532 4.852 4.320 0.001 0.000 0.251 86 K C -2.712 173.682 176.600 -0.343 0.000 0.954 86 K CA -1.606 54.452 56.287 -0.382 0.000 0.820 86 K CB 2.074 34.122 32.500 -0.753 0.000 1.292 86 K HN 0.307 nan 8.250 nan 0.000 0.436 87 P HA -0.141 nan 4.420 nan 0.000 0.223 87 P C 0.361 177.625 177.300 -0.060 0.000 1.151 87 P CA 1.313 64.351 63.100 -0.103 0.000 0.787 87 P CB -0.219 31.474 31.700 -0.012 0.000 0.788 88 H N -1.961 117.115 119.070 0.009 0.000 2.567 88 H HA 0.278 4.835 4.556 0.001 0.000 0.294 88 H C 1.635 176.999 175.328 0.060 0.000 1.050 88 H CA -0.180 55.892 56.048 0.041 0.000 1.168 88 H CB -0.361 29.439 29.762 0.063 0.000 1.422 88 H HN 0.029 nan 8.280 nan 0.000 0.562 89 E N 2.498 122.654 120.200 -0.072 0.000 2.110 89 E HA -0.092 4.258 4.350 0.001 0.000 0.193 89 E C -0.334 176.291 176.600 0.041 0.000 0.988 89 E CA 1.051 57.435 56.400 -0.026 0.000 0.804 89 E CB -0.782 28.875 29.700 -0.073 0.000 0.745 89 E HN 0.498 nan 8.360 nan 0.000 0.458 90 P HA -0.102 nan 4.420 nan 0.000 0.217 90 P C 0.377 177.726 177.300 0.082 0.000 1.150 90 P CA 1.541 64.671 63.100 0.049 0.000 0.832 90 P CB 0.008 31.732 31.700 0.039 0.000 0.787 91 D N -0.001 120.473 120.400 0.123 0.000 2.117 91 D HA -0.121 4.519 4.640 0.001 0.000 0.197 91 D C 2.115 178.526 176.300 0.186 0.000 0.987 91 D CA 0.921 55.010 54.000 0.148 0.000 0.829 91 D CB -1.052 39.858 40.800 0.183 0.000 0.961 91 D HN -0.014 nan 8.370 nan 0.000 0.460 92 V N 0.806 120.860 119.914 0.234 0.000 2.255 92 V HA -0.249 3.872 4.120 0.001 0.000 0.247 92 V C 2.393 178.556 176.094 0.115 0.000 1.051 92 V CA 1.527 63.974 62.300 0.245 0.000 1.018 92 V CB -0.478 31.447 31.823 0.171 0.000 0.641 92 V HN 0.196 nan 8.190 nan 0.000 0.445 93 Q N -0.152 119.687 119.800 0.065 0.000 2.124 93 Q HA -0.121 4.220 4.340 0.001 0.000 0.202 93 Q C 2.411 178.439 176.000 0.046 0.000 0.977 93 Q CA 1.920 57.741 55.803 0.031 0.000 0.850 93 Q CB -0.782 27.965 28.738 0.015 0.000 0.901 93 Q HN 0.662 nan 8.270 nan 0.000 0.429 94 A N 0.857 123.715 122.820 0.064 0.000 1.902 94 A HA -0.152 4.168 4.320 0.001 0.000 0.217 94 A C 2.132 179.761 177.584 0.075 0.000 1.181 94 A CA 1.337 53.411 52.037 0.062 0.000 0.623 94 A CB -0.649 18.389 19.000 0.063 0.000 0.818 94 A HN 0.336 nan 8.150 nan 0.000 0.443 95 L N -0.488 120.797 121.223 0.103 0.000 2.017 95 L HA -0.133 4.208 4.340 0.001 0.000 0.208 95 L C 2.444 179.375 176.870 0.102 0.000 1.073 95 L CA 2.288 57.197 54.840 0.116 0.000 0.745 95 L CB -0.582 41.583 42.059 0.177 0.000 0.894 95 L HN 0.444 nan 8.230 nan 0.000 0.432 96 M N -1.088 118.565 119.600 0.088 0.000 2.159 96 M HA -0.202 4.278 4.480 0.001 0.000 0.263 96 M C 2.467 178.785 176.300 0.030 0.000 1.063 96 M CA 1.741 57.069 55.300 0.046 0.000 1.110 96 M CB -0.397 32.204 32.600 0.002 0.000 1.374 96 M HN 0.238 nan 8.290 nan 0.000 0.411 97 R N 0.213 120.731 120.500 0.030 0.000 2.073 97 R HA -0.124 4.216 4.340 0.001 0.000 0.234 97 R C 1.924 178.241 176.300 0.028 0.000 1.134 97 R CA 1.517 57.628 56.100 0.018 0.000 0.952 97 R CB -0.249 30.061 30.300 0.017 0.000 0.850 97 R HN 0.210 nan 8.270 nan 0.000 0.433 98 V N 0.271 120.223 119.914 0.064 0.000 2.490 98 V HA -0.301 3.819 4.120 0.001 0.000 0.250 98 V C 2.460 178.642 176.094 0.146 0.000 1.061 98 V CA 1.535 63.908 62.300 0.122 0.000 1.064 98 V CB -0.427 31.485 31.823 0.147 0.000 0.670 98 V HN 0.543 nan 8.190 nan 0.000 0.461 99 C N 0.426 119.781 119.300 0.092 0.000 2.429 99 C HA -0.136 4.325 4.460 0.001 0.000 0.277 99 C C 2.672 177.687 174.990 0.041 0.000 1.262 99 C CA 1.064 60.127 59.018 0.074 0.000 1.733 99 C CB -1.352 26.415 27.740 0.044 0.000 2.010 99 C HN 0.634 nan 8.230 nan 0.000 0.483 100 N N 0.941 119.646 118.700 0.008 0.000 2.216 100 N HA -0.071 4.670 4.740 0.001 0.000 0.183 100 N C 1.729 177.204 175.510 -0.058 0.000 1.017 100 N CA 0.953 53.988 53.050 -0.025 0.000 0.861 100 N CB -0.611 37.857 38.487 -0.031 0.000 0.986 100 N HN 0.342 nan 8.380 nan 0.000 0.428 101 V N 1.202 121.059 119.914 -0.095 0.000 2.332 101 V HA -0.200 3.920 4.120 0.001 0.000 0.248 101 V C 1.323 177.184 176.094 -0.389 0.000 1.055 101 V CA 1.513 63.660 62.300 -0.256 0.000 1.038 101 V CB -0.514 31.094 31.823 -0.358 0.000 0.651 101 V HN 0.453 nan 8.190 nan 0.000 0.450 102 H N -0.489 118.584 119.070 0.004 0.000 2.505 102 H HA 0.303 4.860 4.556 0.001 0.000 0.289 102 H C 1.783 177.116 175.328 0.008 0.000 1.052 102 H CA 0.658 56.711 56.048 0.009 0.000 1.156 102 H CB 0.010 29.780 29.762 0.014 0.000 1.507 102 H HN 0.506 nan 8.280 nan 0.000 0.548 103 G N 1.567 110.394 108.800 0.044 0.000 2.305 103 G HA2 -0.279 3.681 3.960 0.001 0.000 0.287 103 G HA3 -0.279 3.681 3.960 0.001 0.000 0.287 103 G C 0.124 175.039 174.900 0.026 0.000 1.036 103 G CA 0.428 45.541 45.100 0.023 0.000 0.887 103 G HN 0.240 nan 8.290 nan 0.000 0.505 104 V N 2.513 122.448 119.914 0.036 0.000 2.383 104 V HA 0.405 4.526 4.120 0.001 0.000 0.275 104 V C -1.020 175.049 176.094 -0.042 0.000 1.036 104 V CA -1.500 60.812 62.300 0.021 0.000 0.889 104 V CB 1.552 33.406 31.823 0.052 0.000 0.985 104 V HN 0.319 nan 8.190 nan 0.000 0.459 105 P HA 0.178 nan 4.420 nan 0.000 0.267 105 P C -0.855 176.377 177.300 -0.113 0.000 1.205 105 P CA -0.030 62.953 63.100 -0.195 0.000 0.765 105 P CB 1.327 32.769 31.700 -0.430 0.000 0.828 106 L N 2.773 123.939 121.223 -0.095 0.000 2.409 106 L HA 0.699 5.039 4.340 0.001 0.000 0.272 106 L C -0.803 176.027 176.870 -0.067 0.000 0.980 106 L CA -0.743 54.068 54.840 -0.049 0.000 0.826 106 L CB 1.841 43.894 42.059 -0.010 0.000 1.268 106 L HN 0.399 nan 8.230 nan 0.000 0.407 107 A N 1.913 124.699 122.820 -0.058 0.000 2.288 107 A HA 0.544 4.865 4.320 0.001 0.000 0.320 107 A C 0.598 178.141 177.584 -0.068 0.000 1.217 107 A CA 0.071 52.061 52.037 -0.077 0.000 0.840 107 A CB 0.983 19.925 19.000 -0.097 0.000 1.179 107 A HN 0.821 nan 8.150 nan 0.000 0.504 108 T N -1.075 113.425 114.554 -0.091 0.000 3.040 108 T HA 0.212 4.563 4.350 0.001 0.000 0.250 108 T C 0.299 174.930 174.700 -0.114 0.000 1.058 108 T CA 0.426 62.452 62.100 -0.122 0.000 0.988 108 T CB -0.632 68.143 68.868 -0.155 0.000 0.993 108 T HN 0.817 nan 8.240 nan 0.000 0.519 109 N N -0.524 118.116 118.700 -0.099 0.000 2.853 109 N HA 0.447 5.188 4.740 0.001 0.000 0.258 109 N C 0.289 175.738 175.510 -0.102 0.000 1.444 109 N CA -1.046 51.952 53.050 -0.087 0.000 0.837 109 N CB 0.776 39.226 38.487 -0.061 0.000 1.489 109 N HN -0.105 nan 8.380 nan 0.000 0.529 110 L N 0.291 121.466 121.223 -0.081 0.000 2.012 110 L HA -0.035 4.305 4.340 0.001 0.000 0.210 110 L C 1.516 178.375 176.870 -0.019 0.000 1.073 110 L CA 1.734 56.530 54.840 -0.072 0.000 0.748 110 L CB -0.575 41.482 42.059 -0.003 0.000 0.891 110 L HN 0.602 nan 8.230 nan 0.000 0.431 111 V N -0.174 119.739 119.914 -0.001 0.000 2.343 111 V HA -0.276 3.845 4.120 0.001 0.000 0.247 111 V C 2.755 178.852 176.094 0.006 0.000 1.051 111 V CA 1.566 63.878 62.300 0.021 0.000 1.036 111 V CB -1.353 30.478 31.823 0.013 0.000 0.654 111 V HN 0.607 nan 8.190 nan 0.000 0.451 112 A N -0.045 122.758 122.820 -0.029 0.000 1.972 112 A HA -0.061 4.259 4.320 0.001 0.000 0.219 112 A C 2.403 179.959 177.584 -0.046 0.000 1.169 112 A CA 1.884 53.895 52.037 -0.044 0.000 0.635 112 A CB -0.640 18.320 19.000 -0.066 0.000 0.810 112 A HN 0.560 nan 8.150 nan 0.000 0.446 113 A N -0.469 122.301 122.820 -0.084 0.000 1.930 113 A HA -0.111 4.209 4.320 0.001 0.000 0.217 113 A C 1.940 179.582 177.584 0.096 0.000 1.175 113 A CA 1.550 53.508 52.037 -0.130 0.000 0.627 113 A CB -0.346 18.335 19.000 -0.531 0.000 0.815 113 A HN 0.441 nan 8.150 nan 0.000 0.443 114 E N 0.023 120.318 120.200 0.158 0.000 2.106 114 E HA -0.116 4.235 4.350 0.001 0.000 0.192 114 E C 2.336 178.996 176.600 0.101 0.000 0.984 114 E CA 1.203 57.725 56.400 0.203 0.000 0.806 114 E CB -0.523 29.293 29.700 0.194 0.000 0.750 114 E HN 0.573 nan 8.360 nan 0.000 0.458 115 A N 1.073 123.934 122.820 0.069 0.000 1.898 115 A HA -0.139 4.181 4.320 0.001 0.000 0.216 115 A C 2.216 179.847 177.584 0.078 0.000 1.181 115 A CA 1.034 53.105 52.037 0.056 0.000 0.620 115 A CB -0.486 18.525 19.000 0.018 0.000 0.819 115 A HN 0.217 nan 8.150 nan 0.000 0.442 116 L N -0.809 120.448 121.223 0.057 0.000 2.093 116 L HA -0.025 4.315 4.340 0.001 0.000 0.208 116 L C 2.118 179.093 176.870 0.175 0.000 1.085 116 L CA 1.594 56.489 54.840 0.091 0.000 0.755 116 L CB -0.488 41.580 42.059 0.015 0.000 0.904 116 L HN 0.366 nan 8.230 nan 0.000 0.435 117 I N -0.435 120.195 120.570 0.101 0.000 2.394 117 I HA -0.148 4.023 4.170 0.001 0.000 0.251 117 I C 2.338 178.449 176.117 -0.010 0.000 1.136 117 I CA 1.389 62.689 61.300 0.000 0.000 1.425 117 I CB -0.566 37.292 38.000 -0.237 0.000 1.079 117 I HN 0.247 nan 8.210 nan 0.000 0.425 118 A N -0.632 122.211 122.820 0.038 0.000 1.930 118 A HA -0.242 4.078 4.320 0.001 0.000 0.217 118 A C 2.227 179.874 177.584 0.105 0.000 1.175 118 A CA 1.490 53.560 52.037 0.056 0.000 0.627 118 A CB -1.496 17.548 19.000 0.075 0.000 0.815 118 A HN 0.705 nan 8.150 nan 0.000 0.443 119 W N 0.686 121.968 121.300 -0.029 0.000 2.388 119 W HA -0.125 4.535 4.660 0.000 0.000 0.294 119 W C 1.658 178.161 176.519 -0.027 0.000 1.212 119 W CA 1.778 59.111 57.345 -0.021 0.000 1.271 119 W CB -0.167 29.280 29.460 -0.021 0.000 1.126 119 W HN 0.286 nan 8.180 nan 0.000 0.535 120 I N 0.397 120.991 120.570 0.040 0.000 2.142 120 I HA -0.302 3.869 4.170 0.001 0.000 0.240 120 I C 2.748 178.748 176.117 -0.195 0.000 1.078 120 I CA 1.827 62.998 61.300 -0.215 0.000 1.343 120 I CB -0.753 37.155 38.000 -0.154 0.000 1.046 120 I HN -0.046 nan 8.210 nan 0.000 0.405 121 R N 1.411 121.861 120.500 -0.083 0.000 2.083 121 R HA -0.260 4.080 4.340 0.001 0.000 0.237 121 R C 2.317 178.584 176.300 -0.056 0.000 1.137 121 R CA 1.953 58.040 56.100 -0.022 0.000 0.951 121 R CB -0.142 30.156 30.300 -0.003 0.000 0.851 121 R HN 0.040 nan 8.270 nan 0.000 0.434 122 K N -0.280 120.062 120.400 -0.097 0.000 2.147 122 K HA -0.058 4.263 4.320 0.001 0.000 0.205 122 K C 1.464 177.964 176.600 -0.166 0.000 1.049 122 K CA 1.813 58.036 56.287 -0.107 0.000 0.936 122 K CB -0.436 32.011 32.500 -0.088 0.000 0.722 122 K HN 0.350 nan 8.250 nan 0.000 0.446 123 G N -0.434 108.186 108.800 -0.299 0.000 3.189 123 G HA2 0.026 3.986 3.960 0.001 0.000 0.225 123 G HA3 0.026 3.986 3.960 0.001 0.000 0.225 123 G C -0.330 174.466 174.900 -0.174 0.000 1.159 123 G CA -0.238 44.675 45.100 -0.313 0.000 0.763 123 G HN 0.225 nan 8.290 nan 0.000 0.549 124 T N 3.457 117.966 114.554 -0.075 0.000 2.853 124 T HA 0.313 4.663 4.350 0.001 0.000 0.298 124 T C -1.897 172.774 174.700 -0.048 0.000 0.978 124 T CA -0.617 61.482 62.100 -0.001 0.000 1.152 124 T CB 1.451 70.342 68.868 0.039 0.000 0.914 124 T HN 0.038 nan 8.240 nan 0.000 0.539 125 P HA 0.309 nan 4.420 nan 0.000 0.271 125 P C -0.322 176.946 177.300 -0.054 0.000 1.233 125 P CA -0.403 62.665 63.100 -0.052 0.000 0.789 125 P CB 0.463 32.134 31.700 -0.048 0.000 0.951 126 Q N 0.000 119.774 119.800 -0.043 0.000 2.315 126 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 126 Q CA 0.000 55.779 55.803 -0.040 0.000 1.022 126 Q CB 0.000 28.715 28.738 -0.038 0.000 1.108 126 Q HN 0.000 nan 8.270 nan 0.000 0.481