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 2qoy_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.011 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 2 M N 1.949 121.542 119.600 -0.011 0.000 3.763 2 M HA 0.272 4.752 4.480 0.000 0.000 0.183 2 M C 1.285 177.577 176.300 -0.014 0.000 1.544 2 M CA 0.227 55.519 55.300 -0.013 0.000 1.722 2 M CB -1.258 31.334 32.600 -0.012 0.000 1.155 2 M HN 0.602 nan 8.290 nan 0.000 0.528 3 Q N -0.587 119.204 119.800 -0.015 0.000 2.291 3 Q HA -0.090 4.250 4.340 0.000 0.000 0.205 3 Q C 0.061 176.050 176.000 -0.019 0.000 0.970 3 Q CA 0.846 56.641 55.803 -0.015 0.000 0.876 3 Q CB 0.111 28.841 28.738 -0.014 0.000 0.935 3 Q HN 0.488 nan 8.270 nan 0.000 0.455 4 D N -0.231 120.155 120.400 -0.023 0.000 2.420 4 D HA 0.112 4.752 4.640 0.000 0.000 0.255 4 D C -1.890 174.391 176.300 -0.032 0.000 1.185 4 D CA -2.254 51.728 54.000 -0.031 0.000 0.904 4 D CB 1.438 42.216 40.800 -0.037 0.000 1.102 4 D HN -0.155 nan 8.370 nan 0.000 0.534 5 P HA -0.108 nan 4.420 nan 0.000 0.215 5 P C 1.804 179.080 177.300 -0.040 0.000 1.157 5 P CA 0.320 63.401 63.100 -0.031 0.000 0.859 5 P CB 0.659 32.343 31.700 -0.027 0.000 0.786 6 I N 1.110 121.652 120.570 -0.047 0.000 2.113 6 I HA -0.258 3.912 4.170 0.000 0.000 0.242 6 I C 2.686 178.766 176.117 -0.061 0.000 1.064 6 I CA 1.741 63.006 61.300 -0.058 0.000 1.320 6 I CB -2.114 35.846 38.000 -0.067 0.000 1.028 6 I HN -0.047 nan 8.210 nan 0.000 0.406 7 A N 0.588 123.372 122.820 -0.060 0.000 1.927 7 A HA -0.320 4.000 4.320 0.000 0.000 0.220 7 A C 2.231 179.785 177.584 -0.051 0.000 1.185 7 A CA 2.325 54.327 52.037 -0.060 0.000 0.639 7 A CB -0.975 17.992 19.000 -0.054 0.000 0.820 7 A HN 0.561 nan 8.150 nan 0.000 0.451 8 D N -0.729 119.646 120.400 -0.042 0.000 2.116 8 D HA -0.237 4.403 4.640 0.000 0.000 0.193 8 D C 1.952 178.229 176.300 -0.038 0.000 0.998 8 D CA 2.002 55.981 54.000 -0.035 0.000 0.836 8 D CB -0.219 40.564 40.800 -0.028 0.000 0.951 8 D HN 0.528 nan 8.370 nan 0.000 0.449 9 M N 0.260 119.833 119.600 -0.045 0.000 2.065 9 M HA -0.196 4.284 4.480 0.000 0.000 0.259 9 M C 2.366 178.632 176.300 -0.057 0.000 1.069 9 M CA 1.346 56.616 55.300 -0.050 0.000 1.110 9 M CB -0.103 32.460 32.600 -0.062 0.000 1.328 9 M HN 0.028 nan 8.290 nan 0.000 0.405 10 L N -0.338 120.845 121.223 -0.067 0.000 1.971 10 L HA -0.241 4.099 4.340 0.000 0.000 0.215 10 L C 2.695 179.526 176.870 -0.065 0.000 1.072 10 L CA 2.216 57.010 54.840 -0.077 0.000 0.758 10 L CB -2.197 39.811 42.059 -0.084 0.000 0.889 10 L HN 0.488 nan 8.230 nan 0.000 0.433 11 T N -1.996 112.526 114.554 -0.054 0.000 2.684 11 T HA -0.270 4.080 4.350 0.000 0.000 0.267 11 T C 2.010 176.691 174.700 -0.032 0.000 1.036 11 T CA 1.308 63.383 62.100 -0.042 0.000 1.148 11 T CB -0.494 68.353 68.868 -0.035 0.000 0.863 11 T HN 0.202 nan 8.240 nan 0.000 0.436 12 R N 0.366 120.848 120.500 -0.029 0.000 2.200 12 R HA 0.050 4.390 4.340 0.000 0.000 0.234 12 R C 2.349 178.640 176.300 -0.016 0.000 1.127 12 R CA 1.194 57.283 56.100 -0.017 0.000 0.989 12 R CB -0.516 29.775 30.300 -0.015 0.000 0.869 12 R HN 0.529 nan 8.270 nan 0.000 0.459 13 I N 0.086 120.637 120.570 -0.032 0.000 2.188 13 I HA -0.275 3.895 4.170 0.000 0.000 0.237 13 I C 2.617 178.709 176.117 -0.041 0.000 1.073 13 I CA 1.232 62.508 61.300 -0.039 0.000 1.359 13 I CB -0.327 37.635 38.000 -0.065 0.000 1.083 13 I HN 0.161 nan 8.210 nan 0.000 0.412 14 R N 1.313 121.782 120.500 -0.051 0.000 2.103 14 R HA -0.202 4.138 4.340 0.000 0.000 0.242 14 R C 1.915 178.205 176.300 -0.016 0.000 1.142 14 R CA 2.021 58.094 56.100 -0.045 0.000 0.960 14 R CB -0.730 29.541 30.300 -0.048 0.000 0.858 14 R HN 0.343 nan 8.270 nan 0.000 0.439 15 N N 0.642 119.336 118.700 -0.010 0.000 2.069 15 N HA -0.130 4.610 4.740 0.000 0.000 0.191 15 N C 1.940 177.465 175.510 0.025 0.000 1.031 15 N CA 1.830 54.883 53.050 0.006 0.000 0.852 15 N CB -0.667 37.821 38.487 0.002 0.000 1.018 15 N HN 0.524 nan 8.380 nan 0.000 0.423 16 G N 1.529 110.346 108.800 0.028 0.000 2.421 16 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 16 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 16 G C 1.448 176.409 174.900 0.101 0.000 1.171 16 G CA 0.422 45.557 45.100 0.059 0.000 0.775 16 G HN 0.267 nan 8.290 nan 0.000 0.543 17 Q N 0.405 120.242 119.800 0.061 0.000 2.152 17 Q HA -0.173 4.167 4.340 0.000 0.000 0.206 17 Q C 2.951 179.041 176.000 0.150 0.000 0.985 17 Q CA 1.572 57.411 55.803 0.060 0.000 0.863 17 Q CB -0.452 28.231 28.738 -0.093 0.000 0.904 17 Q HN 0.492 nan 8.270 nan 0.000 0.422 18 A N 0.784 123.656 122.820 0.086 0.000 1.898 18 A HA 0.017 4.337 4.320 0.000 0.000 0.216 18 A C 2.122 179.760 177.584 0.089 0.000 1.181 18 A CA 1.502 53.587 52.037 0.080 0.000 0.620 18 A CB -0.429 18.597 19.000 0.043 0.000 0.819 18 A HN 0.341 nan 8.150 nan 0.000 0.442 19 A N -0.730 122.139 122.820 0.082 0.000 2.259 19 A HA 0.282 4.602 4.320 0.000 0.000 0.208 19 A C 0.406 178.035 177.584 0.074 0.000 1.201 19 A CA 0.367 52.442 52.037 0.064 0.000 0.824 19 A CB -0.819 18.210 19.000 0.048 0.000 0.838 19 A HN 0.626 nan 8.150 nan 0.000 0.485 20 N N -0.060 118.721 118.700 0.135 0.000 2.537 20 N HA -0.144 4.596 4.740 0.000 0.000 0.286 20 N C -0.942 174.598 175.510 0.050 0.000 1.245 20 N CA 1.225 54.331 53.050 0.094 0.000 0.704 20 N CB -0.860 37.608 38.487 -0.033 0.000 0.910 20 N HN 0.652 nan 8.380 nan 0.000 0.542 21 K N 0.300 120.804 120.400 0.173 0.000 2.371 21 K HA 0.715 5.035 4.320 0.000 0.000 0.251 21 K C 0.972 177.677 176.600 0.174 0.000 0.934 21 K CA -0.383 55.973 56.287 0.116 0.000 0.798 21 K CB 1.789 34.352 32.500 0.105 0.000 1.204 21 K HN 0.238 nan 8.250 nan 0.000 0.427 22 A N 2.248 125.124 122.820 0.094 0.000 1.837 22 A HA -0.099 4.221 4.320 0.000 0.000 0.216 22 A C 0.988 178.669 177.584 0.161 0.000 1.210 22 A CA 2.364 54.471 52.037 0.115 0.000 0.632 22 A CB -0.449 18.588 19.000 0.062 0.000 0.843 22 A HN 0.787 nan 8.150 nan 0.000 0.448 23 A N -2.681 120.207 122.820 0.112 0.000 3.120 23 A HA 0.735 5.055 4.320 0.000 0.000 0.213 23 A C -0.559 177.075 177.584 0.083 0.000 1.202 23 A CA 0.223 52.322 52.037 0.102 0.000 0.876 23 A CB 0.668 19.719 19.000 0.086 0.000 1.456 23 A HN 1.679 nan 8.150 nan 0.000 0.530 24 V N -0.606 119.348 119.914 0.067 0.000 2.924 24 V HA 0.585 4.705 4.120 0.000 0.000 0.300 24 V C -1.023 175.096 176.094 0.041 0.000 1.227 24 V CA -0.118 62.211 62.300 0.048 0.000 0.954 24 V CB 1.944 33.790 31.823 0.038 0.000 1.055 24 V HN 1.056 nan 8.190 nan 0.000 0.429 25 T N 7.935 122.508 114.554 0.032 0.000 2.928 25 T HA 0.876 5.226 4.350 0.000 0.000 0.284 25 T C -0.292 174.419 174.700 0.018 0.000 1.008 25 T CA -0.258 61.859 62.100 0.028 0.000 1.057 25 T CB 1.222 70.105 68.868 0.025 0.000 1.018 25 T HN 1.331 nan 8.240 nan 0.000 0.493 26 M N 0.421 120.030 119.600 0.015 0.000 2.689 26 M HA 0.353 4.834 4.480 0.000 0.000 0.274 26 M C -3.328 172.976 176.300 0.006 0.000 0.962 26 M CA -1.672 53.632 55.300 0.006 0.000 0.838 26 M CB 1.712 34.311 32.600 -0.003 0.000 1.784 26 M HN 0.215 nan 8.290 nan 0.000 0.568 27 P HA 0.140 nan 4.420 nan 0.000 0.270 27 P C -0.267 177.031 177.300 -0.004 0.000 1.242 27 P CA 0.299 63.400 63.100 0.002 0.000 0.768 27 P CB 0.854 32.554 31.700 0.001 0.000 0.820 28 S N 2.836 118.536 115.700 0.000 0.000 2.624 28 S HA 0.598 5.068 4.470 0.000 0.000 0.263 28 S C 0.280 174.875 174.600 -0.009 0.000 1.287 28 S CA -0.393 57.802 58.200 -0.009 0.000 0.990 28 S CB 0.515 63.715 63.200 -0.000 0.000 0.950 28 S HN 0.639 nan 8.310 nan 0.000 0.561 29 S N -0.351 115.339 115.700 -0.018 0.000 2.607 29 S HA 0.460 4.930 4.470 0.000 0.000 0.273 29 S C 0.468 175.057 174.600 -0.017 0.000 1.148 29 S CA -0.935 57.257 58.200 -0.014 0.000 0.833 29 S CB 1.417 64.607 63.200 -0.017 0.000 1.130 29 S HN 0.822 nan 8.310 nan 0.000 0.470 30 K N -0.497 119.897 120.400 -0.010 0.000 2.049 30 K HA -0.213 4.107 4.320 0.000 0.000 0.219 30 K C 1.826 178.414 176.600 -0.019 0.000 1.056 30 K CA 2.173 58.455 56.287 -0.008 0.000 0.946 30 K CB -0.502 31.996 32.500 -0.003 0.000 0.723 30 K HN 0.540 nan 8.250 nan 0.000 0.453 31 L N 1.582 122.790 121.223 -0.024 0.000 2.027 31 L HA -0.138 4.202 4.340 0.000 0.000 0.206 31 L C 1.939 178.775 176.870 -0.057 0.000 1.074 31 L CA 1.772 56.591 54.840 -0.035 0.000 0.745 31 L CB -0.423 41.617 42.059 -0.032 0.000 0.898 31 L HN 0.119 nan 8.230 nan 0.000 0.433 32 K N -1.084 119.279 120.400 -0.060 0.000 2.189 32 K HA -0.218 4.102 4.320 0.000 0.000 0.207 32 K C 1.844 178.365 176.600 -0.132 0.000 1.046 32 K CA 1.727 57.964 56.287 -0.084 0.000 0.928 32 K CB -0.432 32.027 32.500 -0.068 0.000 0.720 32 K HN 0.293 nan 8.250 nan 0.000 0.458 33 V N 0.973 120.817 119.914 -0.116 0.000 2.239 33 V HA -0.233 3.887 4.120 0.000 0.000 0.242 33 V C 2.369 178.351 176.094 -0.186 0.000 1.038 33 V CA 1.973 64.172 62.300 -0.168 0.000 1.002 33 V CB -0.879 30.909 31.823 -0.059 0.000 0.641 33 V HN 0.366 nan 8.190 nan 0.000 0.449 34 A N 0.134 122.901 122.820 -0.089 0.000 1.927 34 A HA -0.261 4.060 4.320 0.000 0.000 0.220 34 A C 2.161 179.697 177.584 -0.080 0.000 1.185 34 A CA 2.487 54.490 52.037 -0.057 0.000 0.639 34 A CB -0.758 18.227 19.000 -0.026 0.000 0.820 34 A HN 0.570 nan 8.150 nan 0.000 0.451 35 I N -0.492 120.019 120.570 -0.098 0.000 2.202 35 I HA -0.245 3.925 4.170 0.000 0.000 0.242 35 I C 2.962 178.999 176.117 -0.133 0.000 1.091 35 I CA 1.091 62.336 61.300 -0.092 0.000 1.368 35 I CB -0.475 37.471 38.000 -0.090 0.000 1.058 35 I HN 0.334 nan 8.210 nan 0.000 0.410 36 A N 0.784 123.458 122.820 -0.243 0.000 1.940 36 A HA -0.277 4.043 4.320 0.000 0.000 0.219 36 A C 2.183 179.523 177.584 -0.407 0.000 1.176 36 A CA 2.167 53.978 52.037 -0.376 0.000 0.631 36 A CB -1.141 17.485 19.000 -0.624 0.000 0.814 36 A HN 0.588 nan 8.150 nan 0.000 0.446 37 N N 0.124 118.596 118.700 -0.381 0.000 2.043 37 N HA -0.173 4.567 4.740 0.000 0.000 0.193 37 N C 1.691 177.245 175.510 0.072 0.000 1.037 37 N CA 2.122 55.148 53.050 -0.038 0.000 0.851 37 N CB -0.179 38.345 38.487 0.062 0.000 1.027 37 N HN 0.231 nan 8.380 nan 0.000 0.422 38 V N 2.171 122.102 119.914 0.027 0.000 2.380 38 V HA -0.241 3.879 4.120 0.000 0.000 0.251 38 V C 2.436 178.598 176.094 0.113 0.000 1.063 38 V CA 1.372 63.709 62.300 0.062 0.000 1.055 38 V CB -0.620 31.231 31.823 0.046 0.000 0.657 38 V HN 0.362 nan 8.190 nan 0.000 0.455 39 L N -0.039 121.249 121.223 0.109 0.000 2.127 39 L HA -0.213 4.127 4.340 0.000 0.000 0.211 39 L C 2.510 179.515 176.870 0.224 0.000 1.089 39 L CA 2.101 57.074 54.840 0.221 0.000 0.757 39 L CB -0.695 41.426 42.059 0.104 0.000 0.899 39 L HN 0.406 nan 8.230 nan 0.000 0.434 40 K N 0.415 120.920 120.400 0.176 0.000 2.029 40 K HA -0.092 4.229 4.320 0.000 0.000 0.205 40 K C 1.834 178.486 176.600 0.087 0.000 1.042 40 K CA 0.689 57.083 56.287 0.178 0.000 0.949 40 K CB 0.049 32.751 32.500 0.337 0.000 0.740 40 K HN 0.116 nan 8.250 nan 0.000 0.442 41 E N 0.747 121.005 120.200 0.097 0.000 2.396 41 E HA -0.175 4.175 4.350 0.000 0.000 0.200 41 E C 1.207 177.800 176.600 -0.013 0.000 1.023 41 E CA 0.829 57.255 56.400 0.043 0.000 0.857 41 E CB 0.172 29.906 29.700 0.057 0.000 0.775 41 E HN 0.380 nan 8.360 nan 0.000 0.525 42 E N -0.482 119.697 120.200 -0.034 0.000 2.489 42 E HA 0.125 4.475 4.350 0.000 0.000 0.204 42 E C 0.475 176.830 176.600 -0.408 0.000 1.006 42 E CA 0.286 56.598 56.400 -0.148 0.000 0.936 42 E CB 1.065 30.740 29.700 -0.042 0.000 1.002 42 E HN 0.251 nan 8.360 nan 0.000 0.488 43 G N 1.217 109.811 108.800 -0.343 0.000 2.871 43 G HA2 -0.216 3.745 3.960 0.000 0.000 0.262 43 G HA3 -0.216 3.745 3.960 0.000 0.000 0.262 43 G C -0.042 174.441 174.900 -0.695 0.000 1.126 43 G CA -0.046 44.790 45.100 -0.441 0.000 1.130 43 G HN 0.172 nan 8.290 nan 0.000 0.549 44 F N -0.708 119.229 119.950 -0.022 0.000 2.953 44 F HA 0.332 4.859 4.527 0.000 0.000 0.382 44 F C 1.006 176.788 175.800 -0.031 0.000 0.965 44 F CA 0.140 58.117 58.000 -0.039 0.000 1.081 44 F CB 0.356 39.333 39.000 -0.038 0.000 1.132 44 F HN 0.536 nan 8.300 nan 0.000 0.567 45 I N -3.546 117.122 120.570 0.163 0.000 2.752 45 I HA 0.447 4.617 4.170 0.000 0.000 0.295 45 I C 0.879 177.066 176.117 0.116 0.000 1.219 45 I CA -0.769 60.610 61.300 0.133 0.000 1.030 45 I CB 2.225 40.320 38.000 0.158 0.000 1.259 45 I HN -0.223 nan 8.210 nan 0.000 0.423 46 E N 2.452 122.715 120.200 0.105 0.000 2.007 46 E HA -0.154 4.196 4.350 0.000 0.000 0.203 46 E C -0.096 176.544 176.600 0.068 0.000 1.020 46 E CA 1.986 58.433 56.400 0.078 0.000 0.845 46 E CB 0.235 29.983 29.700 0.079 0.000 0.779 46 E HN 0.799 nan 8.360 nan 0.000 0.466 47 D N -2.788 117.661 120.400 0.081 0.000 3.057 47 D HA 0.379 5.019 4.640 0.000 0.000 0.328 47 D C -1.039 175.354 176.300 0.155 0.000 1.317 47 D CA -0.314 53.690 54.000 0.007 0.000 0.973 47 D CB 1.202 41.930 40.800 -0.119 0.000 1.424 47 D HN 0.070 nan 8.370 nan 0.000 0.569 48 F N -1.059 118.904 119.950 0.023 0.000 2.725 48 F HA 0.687 5.214 4.527 -0.000 0.000 0.309 48 F C -1.272 174.539 175.800 0.017 0.000 1.132 48 F CA -1.022 56.991 58.000 0.022 0.000 0.957 48 F CB 1.369 40.382 39.000 0.021 0.000 1.286 48 F HN 0.138 nan 8.300 nan 0.000 0.440 49 K N 0.622 121.158 120.400 0.227 0.000 2.480 49 K HA 0.806 5.127 4.320 0.000 0.000 0.258 49 K C -2.260 174.438 176.600 0.163 0.000 0.990 49 K CA -0.905 55.459 56.287 0.129 0.000 0.857 49 K CB 2.549 35.078 32.500 0.049 0.000 1.384 49 K HN 1.022 nan 8.250 nan 0.000 0.446 50 V N 2.688 122.671 119.914 0.114 0.000 2.383 50 V HA 0.363 4.483 4.120 0.000 0.000 0.264 50 V C -0.749 175.378 176.094 0.055 0.000 1.001 50 V CA -0.454 61.900 62.300 0.089 0.000 0.828 50 V CB 0.671 32.551 31.823 0.095 0.000 1.069 50 V HN 0.837 nan 8.190 nan 0.000 0.451 51 E N 3.965 124.192 120.200 0.046 0.000 2.392 51 E HA 0.511 4.862 4.350 0.000 0.000 0.256 51 E C 0.317 176.933 176.600 0.027 0.000 1.145 51 E CA 0.834 57.253 56.400 0.032 0.000 0.929 51 E CB 1.555 31.272 29.700 0.028 0.000 0.998 51 E HN 1.463 nan 8.360 nan 0.000 0.442 52 G N 3.347 112.160 108.800 0.021 0.000 3.285 52 G HA2 -0.168 3.792 3.960 0.000 0.000 0.685 52 G HA3 -0.168 3.792 3.960 0.000 0.000 0.685 52 G C 0.132 175.043 174.900 0.017 0.000 0.938 52 G CA 0.009 45.120 45.100 0.017 0.000 0.778 52 G HN 0.653 nan 8.290 nan 0.000 0.515 53 D N 0.937 121.346 120.400 0.014 0.000 2.201 53 D HA -0.059 4.581 4.640 0.000 0.000 0.209 53 D C 2.409 178.717 176.300 0.012 0.000 0.961 53 D CA 1.584 55.593 54.000 0.014 0.000 0.861 53 D CB 0.118 40.925 40.800 0.012 0.000 0.997 53 D HN 0.567 nan 8.370 nan 0.000 0.486 54 T N 0.403 114.963 114.554 0.010 0.000 2.770 54 T HA -0.055 4.295 4.350 0.000 0.000 0.263 54 T C 0.548 175.253 174.700 0.009 0.000 1.039 54 T CA 0.833 62.938 62.100 0.009 0.000 1.142 54 T CB 0.152 69.025 68.868 0.008 0.000 0.868 54 T HN -0.055 nan 8.240 nan 0.000 0.435 55 K N 3.067 123.473 120.400 0.010 0.000 2.527 55 K HA 0.375 4.695 4.320 0.000 0.000 0.240 55 K C -2.894 173.714 176.600 0.013 0.000 0.989 55 K CA -2.092 54.201 56.287 0.010 0.000 0.985 55 K CB 2.012 34.517 32.500 0.008 0.000 1.221 55 K HN 0.281 nan 8.250 nan 0.000 0.458 56 P HA 0.099 nan 4.420 nan 0.000 0.271 56 P C -0.628 176.684 177.300 0.019 0.000 1.220 56 P CA 0.038 63.150 63.100 0.019 0.000 0.768 56 P CB 1.259 32.971 31.700 0.020 0.000 0.848 57 E N 2.272 122.488 120.200 0.026 0.000 2.950 57 E HA 0.691 5.042 4.350 0.000 0.000 0.234 57 E C -0.669 175.954 176.600 0.038 0.000 0.936 57 E CA -0.799 55.617 56.400 0.027 0.000 1.114 57 E CB 0.513 30.230 29.700 0.028 0.000 1.555 57 E HN 0.314 nan 8.360 nan 0.000 0.488 58 L N 0.872 122.121 121.223 0.044 0.000 2.727 58 L HA 0.235 4.575 4.340 0.000 0.000 0.255 58 L C -1.230 175.686 176.870 0.078 0.000 0.983 58 L CA -0.036 54.843 54.840 0.064 0.000 0.945 58 L CB 1.075 43.152 42.059 0.030 0.000 1.242 58 L HN 0.436 nan 8.230 nan 0.000 0.449 59 E N 3.486 123.747 120.200 0.101 0.000 2.860 59 E HA 0.051 4.401 4.350 0.000 0.000 0.318 59 E C -0.264 176.419 176.600 0.137 0.000 1.481 59 E CA -0.207 56.251 56.400 0.097 0.000 1.613 59 E CB 0.090 29.837 29.700 0.079 0.000 1.279 59 E HN 0.270 nan 8.360 nan 0.000 0.489 60 L N 2.190 123.489 121.223 0.127 0.000 2.565 60 L HA 0.029 4.369 4.340 0.000 0.000 0.275 60 L C -0.144 176.800 176.870 0.123 0.000 1.137 60 L CA 0.500 55.426 54.840 0.144 0.000 0.915 60 L CB 0.217 42.315 42.059 0.066 0.000 1.232 60 L HN 0.117 nan 8.230 nan 0.000 0.473 61 T N 5.247 119.889 114.554 0.147 0.000 2.794 61 T HA 0.373 4.723 4.350 0.000 0.000 0.296 61 T C 0.103 174.876 174.700 0.122 0.000 0.949 61 T CA -0.735 61.440 62.100 0.125 0.000 1.101 61 T CB 0.654 69.591 68.868 0.114 0.000 0.905 61 T HN 0.224 nan 8.240 nan 0.000 0.516 62 L N 3.035 124.337 121.223 0.131 0.000 2.395 62 L HA 0.433 4.773 4.340 0.000 0.000 0.269 62 L C 0.496 177.436 176.870 0.115 0.000 1.133 62 L CA 0.235 55.126 54.840 0.085 0.000 0.812 62 L CB 0.704 42.825 42.059 0.103 0.000 1.125 62 L HN 0.589 nan 8.230 nan 0.000 0.452 63 K N 1.945 122.320 120.400 -0.042 0.000 2.259 63 K HA 0.541 4.861 4.320 0.000 0.000 0.249 63 K C -1.595 174.907 176.600 -0.162 0.000 0.942 63 K CA -0.533 55.780 56.287 0.045 0.000 0.816 63 K CB 1.276 33.813 32.500 0.062 0.000 1.155 63 K HN 0.371 nan 8.250 nan 0.000 0.428 64 Y N 1.216 121.588 120.300 0.120 0.000 2.669 64 Y HA 0.412 4.962 4.550 0.000 0.000 0.335 64 Y C -0.126 175.917 175.900 0.239 0.000 1.116 64 Y CA -0.824 57.366 58.100 0.149 0.000 1.081 64 Y CB 0.935 39.460 38.460 0.107 0.000 1.297 64 Y HN 0.594 nan 8.280 nan 0.000 0.484 65 F N -0.064 120.009 119.950 0.204 0.000 2.061 65 F HA 0.372 4.900 4.527 0.000 0.000 0.207 65 F C 0.987 176.845 175.800 0.097 0.000 1.294 65 F CA -0.024 58.045 58.000 0.115 0.000 1.246 65 F CB -0.358 38.689 39.000 0.077 0.000 1.941 65 F HN 0.487 nan 8.300 nan 0.000 0.128 66 Q N 0.256 119.860 119.800 -0.328 0.000 2.441 66 Q HA 0.239 4.579 4.340 0.000 0.000 0.598 66 Q C 1.370 177.319 176.000 -0.085 0.000 1.053 66 Q CA 1.524 57.110 55.803 -0.361 0.000 0.613 66 Q CB -1.099 27.414 28.738 -0.374 0.000 4.283 66 Q HN 0.663 nan 8.270 nan 0.000 0.280 67 G N -0.581 108.189 108.800 -0.050 0.000 3.262 67 G HA2 0.181 4.141 3.960 0.000 0.000 0.228 67 G HA3 0.181 4.141 3.960 0.000 0.000 0.228 67 G C -0.108 174.828 174.900 0.060 0.000 1.197 67 G CA 0.107 45.206 45.100 -0.001 0.000 0.819 67 G HN 0.044 nan 8.290 nan 0.000 0.531 68 K N -0.752 119.718 120.400 0.115 0.000 2.466 68 K HA 0.732 5.052 4.320 0.000 0.000 0.260 68 K C -0.611 176.152 176.600 0.272 0.000 1.011 68 K CA -0.614 55.773 56.287 0.168 0.000 0.871 68 K CB 1.651 34.229 32.500 0.131 0.000 1.404 68 K HN -0.010 nan 8.250 nan 0.000 0.450 69 A N 1.151 124.110 122.820 0.232 0.000 2.316 69 A HA 0.336 4.656 4.320 0.000 0.000 0.284 69 A C 0.845 178.451 177.584 0.037 0.000 1.115 69 A CA -0.451 51.638 52.037 0.087 0.000 0.812 69 A CB 0.642 19.579 19.000 -0.105 0.000 1.064 69 A HN 0.482 nan 8.150 nan 0.000 0.489 70 V N 2.135 122.039 119.914 -0.017 0.000 2.255 70 V HA -0.173 3.947 4.120 0.000 0.000 0.247 70 V C 1.295 177.442 176.094 0.088 0.000 1.051 70 V CA 1.827 64.169 62.300 0.070 0.000 1.018 70 V CB -0.654 31.215 31.823 0.076 0.000 0.641 70 V HN 0.597 nan 8.190 nan 0.000 0.445 71 V N 3.514 123.427 119.914 -0.001 0.000 2.399 71 V HA -0.029 4.091 4.120 0.000 0.000 0.245 71 V C 1.832 177.891 176.094 -0.058 0.000 1.089 71 V CA 0.453 62.709 62.300 -0.073 0.000 1.196 71 V CB -0.589 31.141 31.823 -0.156 0.000 1.221 71 V HN 0.720 nan 8.190 nan 0.000 0.482 72 E N 2.229 122.421 120.200 -0.014 0.000 2.150 72 E HA -0.070 4.280 4.350 0.000 0.000 0.193 72 E C 0.830 177.414 176.600 -0.027 0.000 0.985 72 E CA 0.847 57.247 56.400 0.001 0.000 0.814 72 E CB 0.380 30.098 29.700 0.030 0.000 0.752 72 E HN 0.558 nan 8.360 nan 0.000 0.466 73 S N -0.515 115.145 115.700 -0.066 0.000 2.579 73 S HA 0.507 4.977 4.470 0.000 0.000 0.290 73 S C -1.818 172.716 174.600 -0.110 0.000 1.123 73 S CA -0.836 57.325 58.200 -0.067 0.000 0.894 73 S CB 1.166 64.347 63.200 -0.030 0.000 1.095 73 S HN 0.335 nan 8.310 nan 0.000 0.450 74 I N 3.140 123.651 120.570 -0.099 0.000 2.611 74 I HA 0.562 4.732 4.170 0.000 0.000 0.287 74 I C -1.904 174.163 176.117 -0.083 0.000 1.184 74 I CA -0.176 61.055 61.300 -0.114 0.000 1.054 74 I CB 1.694 39.590 38.000 -0.173 0.000 1.257 74 I HN 0.660 nan 8.210 nan 0.000 0.435 75 Q N 4.396 124.154 119.800 -0.070 0.000 2.433 75 Q HA 0.578 4.918 4.340 0.000 0.000 0.279 75 Q C -0.900 175.018 176.000 -0.136 0.000 1.105 75 Q CA -0.718 55.034 55.803 -0.085 0.000 0.815 75 Q CB 1.960 30.660 28.738 -0.063 0.000 1.403 75 Q HN 0.599 nan 8.270 nan 0.000 0.435 76 R N 0.207 120.623 120.500 -0.139 0.000 2.582 76 R HA 0.443 4.783 4.340 0.000 0.000 0.271 76 R C -0.474 175.676 176.300 -0.249 0.000 1.078 76 R CA 0.270 56.267 56.100 -0.173 0.000 1.127 76 R CB 0.322 30.545 30.300 -0.128 0.000 1.038 76 R HN 0.567 nan 8.270 nan 0.000 0.500 77 V N 0.838 120.569 119.914 -0.305 0.000 3.430 77 V HA 0.141 4.261 4.120 0.000 0.000 0.211 77 V C 0.678 176.622 176.094 -0.250 0.000 1.173 77 V CA 0.682 62.753 62.300 -0.382 0.000 1.310 77 V CB -0.093 31.347 31.823 -0.637 0.000 1.361 77 V HN 0.778 nan 8.190 nan 0.000 0.512 78 S N 2.287 117.844 115.700 -0.239 0.000 3.593 78 S HA 0.086 4.556 4.470 0.000 0.000 0.224 78 S C 0.754 175.256 174.600 -0.162 0.000 1.333 78 S CA -0.439 57.635 58.200 -0.210 0.000 1.164 78 S CB -1.175 61.862 63.200 -0.271 0.000 1.281 78 S HN 0.471 nan 8.310 nan 0.000 0.457 79 R N 1.540 121.960 120.500 -0.134 0.000 2.873 79 R HA 0.227 4.567 4.340 0.000 0.000 0.267 79 R C -2.321 173.935 176.300 -0.074 0.000 1.009 79 R CA -1.059 54.983 56.100 -0.098 0.000 1.152 79 R CB -0.940 29.309 30.300 -0.085 0.000 1.047 79 R HN 0.204 nan 8.270 nan 0.000 0.470 80 P HA -0.013 nan 4.420 nan 0.000 0.273 80 P C 0.384 177.670 177.300 -0.024 0.000 1.250 80 P CA 0.485 63.565 63.100 -0.034 0.000 0.793 80 P CB 0.335 32.018 31.700 -0.028 0.000 1.011 81 G N -0.204 108.591 108.800 -0.009 0.000 2.200 81 G HA2 -0.220 3.740 3.960 0.000 0.000 0.267 81 G HA3 -0.220 3.740 3.960 0.000 0.000 0.267 81 G C 0.189 175.086 174.900 -0.004 0.000 0.993 81 G CA 0.457 45.555 45.100 -0.004 0.000 0.701 81 G HN 0.645 nan 8.290 nan 0.000 0.524 82 L N -0.398 120.820 121.223 -0.008 0.000 2.332 82 L HA 0.232 4.572 4.340 0.000 0.000 0.266 82 L C 0.217 177.072 176.870 -0.026 0.000 1.466 82 L CA -0.538 54.296 54.840 -0.010 0.000 0.697 82 L CB -0.222 41.823 42.059 -0.023 0.000 0.904 82 L HN 0.105 nan 8.230 nan 0.000 0.530 83 R N 0.994 121.493 120.500 -0.000 0.000 2.863 83 R HA 0.472 4.812 4.340 0.000 0.000 0.273 83 R C -0.278 175.967 176.300 -0.092 0.000 1.057 83 R CA 0.011 56.075 56.100 -0.060 0.000 1.191 83 R CB 0.787 31.138 30.300 0.086 0.000 1.104 83 R HN 0.442 nan 8.270 nan 0.000 0.519 84 I N 1.688 122.068 120.570 -0.318 0.000 2.534 84 I HA 0.223 4.393 4.170 0.000 0.000 0.286 84 I C -1.310 174.571 176.117 -0.393 0.000 1.094 84 I CA -0.581 60.592 61.300 -0.212 0.000 1.055 84 I CB 1.401 39.308 38.000 -0.155 0.000 1.225 84 I HN 0.352 nan 8.210 nan 0.000 0.435 85 Y N 5.505 125.805 120.300 -0.000 0.000 2.376 85 Y HA 0.613 5.163 4.550 0.000 0.000 0.340 85 Y C -0.123 175.784 175.900 0.012 0.000 0.965 85 Y CA -0.961 57.142 58.100 0.005 0.000 1.078 85 Y CB 1.671 40.132 38.460 0.002 0.000 1.193 85 Y HN 0.269 nan 8.280 nan 0.000 0.452 86 K N 2.614 123.098 120.400 0.141 0.000 2.385 86 K HA 0.592 4.912 4.320 0.000 0.000 0.248 86 K C -0.558 176.091 176.600 0.082 0.000 0.955 86 K CA -1.098 55.246 56.287 0.095 0.000 0.816 86 K CB 2.584 35.125 32.500 0.068 0.000 1.250 86 K HN 0.685 nan 8.250 nan 0.000 0.434 87 R N 0.839 121.375 120.500 0.060 0.000 2.546 87 R HA 0.181 4.522 4.340 0.000 0.000 0.266 87 R C 1.620 177.942 176.300 0.036 0.000 1.086 87 R CA -0.474 55.653 56.100 0.045 0.000 1.160 87 R CB 0.604 30.925 30.300 0.034 0.000 1.138 87 R HN 0.624 nan 8.270 nan 0.000 0.567 88 K N 0.387 120.804 120.400 0.029 0.000 2.127 88 K HA -0.214 4.106 4.320 0.000 0.000 0.208 88 K C 0.143 176.754 176.600 0.018 0.000 1.047 88 K CA 2.337 58.637 56.287 0.022 0.000 0.927 88 K CB -0.224 32.286 32.500 0.018 0.000 0.716 88 K HN 0.686 nan 8.250 nan 0.000 0.450 89 D N -0.345 120.066 120.400 0.017 0.000 2.460 89 D HA 0.055 4.695 4.640 0.000 0.000 0.229 89 D C 0.995 177.305 176.300 0.016 0.000 1.170 89 D CA -0.171 53.837 54.000 0.014 0.000 0.827 89 D CB 1.026 41.833 40.800 0.011 0.000 0.973 89 D HN 0.371 nan 8.370 nan 0.000 0.496 90 E N -0.187 120.026 120.200 0.022 0.000 2.467 90 E HA 0.226 4.576 4.350 0.000 0.000 0.213 90 E C 0.223 176.840 176.600 0.028 0.000 0.823 90 E CA -0.173 56.243 56.400 0.027 0.000 1.233 90 E CB 0.230 29.953 29.700 0.038 0.000 1.233 90 E HN 0.233 nan 8.360 nan 0.000 0.585 91 L N 4.656 125.896 121.223 0.027 0.000 2.737 91 L HA 0.040 4.380 4.340 0.000 0.000 0.279 91 L C -1.695 175.177 176.870 0.003 0.000 1.200 91 L CA -0.784 54.071 54.840 0.025 0.000 0.952 91 L CB -0.550 41.522 42.059 0.021 0.000 1.240 91 L HN 0.179 nan 8.230 nan 0.000 0.486 92 P HA 0.167 nan 4.420 nan 0.000 0.275 92 P C -1.002 176.227 177.300 -0.119 0.000 1.266 92 P CA -0.542 62.517 63.100 -0.069 0.000 0.793 92 P CB 0.916 32.558 31.700 -0.097 0.000 1.074 93 K N 0.328 120.638 120.400 -0.149 0.000 2.521 93 K HA 0.328 4.648 4.320 0.000 0.000 0.248 93 K C -0.810 175.672 176.600 -0.197 0.000 0.978 93 K CA -0.775 55.429 56.287 -0.138 0.000 0.947 93 K CB 1.260 33.711 32.500 -0.081 0.000 1.165 93 K HN 0.143 nan 8.250 nan 0.000 0.445 94 V N 4.810 124.570 119.914 -0.256 0.000 2.509 94 V HA -0.112 4.008 4.120 0.000 0.000 0.297 94 V C 1.075 177.092 176.094 -0.128 0.000 1.014 94 V CA 0.546 62.684 62.300 -0.269 0.000 1.127 94 V CB 0.043 31.730 31.823 -0.226 0.000 0.925 94 V HN 0.996 nan 8.190 nan 0.000 0.480 95 M N 5.112 124.647 119.600 -0.109 0.000 2.212 95 M HA -0.309 4.171 4.480 0.000 0.000 0.193 95 M C 0.888 177.162 176.300 -0.044 0.000 0.493 95 M CA 0.855 56.123 55.300 -0.054 0.000 0.427 95 M CB -1.086 31.500 32.600 -0.024 0.000 1.120 95 M HN 1.718 nan 8.290 nan 0.000 0.929 96 A N -1.263 121.524 122.820 -0.055 0.000 2.799 96 A HA -0.085 4.235 4.320 0.000 0.000 0.274 96 A C 2.098 179.661 177.584 -0.035 0.000 1.393 96 A CA 2.330 54.342 52.037 -0.041 0.000 0.909 96 A CB -2.289 16.695 19.000 -0.027 0.000 1.012 96 A HN 2.416 nan 8.150 nan 0.000 0.653 97 G N -2.969 105.807 108.800 -0.040 0.000 2.352 97 G HA2 -0.179 3.781 3.960 0.000 0.000 0.204 97 G HA3 -0.179 3.781 3.960 0.000 0.000 0.204 97 G C 0.697 175.588 174.900 -0.014 0.000 1.004 97 G CA 0.301 45.384 45.100 -0.028 0.000 0.648 97 G HN 1.085 nan 8.290 nan 0.000 0.491 98 L N 1.611 122.829 121.223 -0.009 0.000 2.622 98 L HA 0.392 4.732 4.340 0.000 0.000 0.233 98 L C 1.553 178.448 176.870 0.041 0.000 1.156 98 L CA 0.791 55.635 54.840 0.006 0.000 0.866 98 L CB -0.504 41.559 42.059 0.006 0.000 0.980 98 L HN 0.469 nan 8.230 nan 0.000 0.448 99 G N 0.254 109.075 108.800 0.035 0.000 3.042 99 G HA2 0.705 4.665 3.960 0.000 0.000 0.278 99 G HA3 0.705 4.665 3.960 0.000 0.000 0.278 99 G C -1.116 173.832 174.900 0.080 0.000 1.371 99 G CA -0.558 44.589 45.100 0.079 0.000 1.009 99 G HN 0.057 nan 8.290 nan 0.000 0.523 100 I N -3.085 117.553 120.570 0.112 0.000 2.689 100 I HA 0.859 5.029 4.170 0.000 0.000 0.299 100 I C -0.367 175.788 176.117 0.063 0.000 1.059 100 I CA -1.423 59.940 61.300 0.104 0.000 1.055 100 I CB 2.676 40.811 38.000 0.225 0.000 1.243 100 I HN 0.631 nan 8.210 nan 0.000 0.425 101 A N 5.559 128.414 122.820 0.058 0.000 2.431 101 A HA 0.626 4.947 4.320 0.000 0.000 0.318 101 A C -0.455 177.195 177.584 0.111 0.000 1.330 101 A CA -0.594 51.517 52.037 0.124 0.000 0.804 101 A CB 0.503 19.531 19.000 0.048 0.000 1.135 101 A HN 0.582 nan 8.150 nan 0.000 0.483 102 V N 2.698 122.670 119.914 0.097 0.000 2.458 102 V HA 0.180 4.300 4.120 0.000 0.000 0.287 102 V C 0.192 176.307 176.094 0.034 0.000 1.009 102 V CA 0.332 62.661 62.300 0.048 0.000 1.091 102 V CB 0.459 32.290 31.823 0.014 0.000 0.960 102 V HN 0.530 nan 8.190 nan 0.000 0.476 103 V N 4.144 124.074 119.914 0.026 0.000 2.709 103 V HA 0.411 4.531 4.120 0.000 0.000 0.308 103 V C 0.046 176.144 176.094 0.006 0.000 1.062 103 V CA -0.443 61.865 62.300 0.014 0.000 0.901 103 V CB 2.267 34.108 31.823 0.030 0.000 1.003 103 V HN 0.834 nan 8.190 nan 0.000 0.425 104 S N 3.485 119.182 115.700 -0.006 0.000 2.430 104 S HA 0.612 5.082 4.470 0.000 0.000 0.289 104 S C 0.082 174.697 174.600 0.025 0.000 1.143 104 S CA -0.099 58.104 58.200 0.004 0.000 1.067 104 S CB 0.447 63.643 63.200 -0.007 0.000 0.964 104 S HN 1.067 nan 8.310 nan 0.000 0.485 105 T N 1.409 115.980 114.554 0.028 0.000 2.927 105 T HA 0.443 4.793 4.350 0.000 0.000 0.286 105 T C 0.995 175.715 174.700 0.034 0.000 1.040 105 T CA -0.605 61.517 62.100 0.037 0.000 1.010 105 T CB 1.185 70.071 68.868 0.031 0.000 1.177 105 T HN 0.374 nan 8.240 nan 0.000 0.546 106 S N -0.523 115.198 115.700 0.034 0.000 2.595 106 S HA 0.054 4.524 4.470 0.000 0.000 0.235 106 S C 1.167 175.780 174.600 0.021 0.000 0.974 106 S CA 0.357 58.573 58.200 0.027 0.000 0.942 106 S CB -0.590 62.624 63.200 0.024 0.000 0.766 106 S HN 0.541 nan 8.310 nan 0.000 0.536 107 K N 0.452 120.864 120.400 0.021 0.000 2.373 107 K HA 0.388 4.708 4.320 0.000 0.000 0.200 107 K C 0.746 177.356 176.600 0.018 0.000 1.054 107 K CA 0.526 56.823 56.287 0.018 0.000 1.065 107 K CB 0.952 33.462 32.500 0.017 0.000 0.886 107 K HN 0.371 nan 8.250 nan 0.000 0.546 108 G N -0.258 108.553 108.800 0.018 0.000 2.361 108 G HA2 -0.039 3.921 3.960 0.000 0.000 0.331 108 G HA3 -0.039 3.921 3.960 0.000 0.000 0.331 108 G C -1.597 173.312 174.900 0.015 0.000 1.324 108 G CA -0.908 44.202 45.100 0.017 0.000 0.984 108 G HN -0.193 nan 8.290 nan 0.000 0.586 109 V N 1.625 121.546 119.914 0.011 0.000 2.240 109 V HA 0.525 4.645 4.120 0.000 0.000 0.265 109 V C 0.393 176.494 176.094 0.012 0.000 1.073 109 V CA 0.038 62.342 62.300 0.007 0.000 0.857 109 V CB -0.101 31.719 31.823 -0.005 0.000 1.114 109 V HN 0.722 nan 8.190 nan 0.000 0.469 110 M N 2.017 121.628 119.600 0.018 0.000 2.517 110 M HA 0.682 5.162 4.480 0.000 0.000 0.248 110 M C 0.706 177.023 176.300 0.029 0.000 0.923 110 M CA -0.550 54.764 55.300 0.024 0.000 1.314 110 M CB 0.181 32.795 32.600 0.023 0.000 1.392 110 M HN 0.363 nan 8.290 nan 0.000 0.711 111 T N -1.674 112.900 114.554 0.033 0.000 2.862 111 T HA 0.290 4.641 4.350 0.000 0.000 0.276 111 T C 0.666 175.384 174.700 0.031 0.000 0.974 111 T CA -0.185 61.939 62.100 0.040 0.000 0.966 111 T CB 0.458 69.351 68.868 0.042 0.000 1.072 111 T HN 0.731 nan 8.240 nan 0.000 0.538 112 D N 0.522 120.941 120.400 0.030 0.000 2.084 112 D HA -0.222 4.418 4.640 0.000 0.000 0.194 112 D C 1.941 178.248 176.300 0.012 0.000 0.990 112 D CA 0.749 54.761 54.000 0.020 0.000 0.826 112 D CB -0.408 40.396 40.800 0.006 0.000 0.971 112 D HN 0.506 nan 8.370 nan 0.000 0.453 113 R N 1.685 122.189 120.500 0.006 0.000 2.115 113 R HA -0.197 4.143 4.340 0.000 0.000 0.239 113 R C 2.416 178.720 176.300 0.006 0.000 1.133 113 R CA 2.116 58.218 56.100 0.002 0.000 0.935 113 R CB -0.934 29.366 30.300 -0.001 0.000 0.853 113 R HN 0.272 nan 8.270 nan 0.000 0.433 114 A N 0.630 123.456 122.820 0.009 0.000 1.859 114 A HA -0.162 4.158 4.320 0.000 0.000 0.217 114 A C 2.466 180.058 177.584 0.012 0.000 1.198 114 A CA 2.491 54.534 52.037 0.010 0.000 0.629 114 A CB -1.029 17.978 19.000 0.013 0.000 0.830 114 A HN 0.581 nan 8.150 nan 0.000 0.446 115 A N -0.694 122.135 122.820 0.016 0.000 1.940 115 A HA -0.188 4.132 4.320 0.000 0.000 0.219 115 A C 2.268 179.861 177.584 0.016 0.000 1.176 115 A CA 1.862 53.909 52.037 0.018 0.000 0.631 115 A CB -0.530 18.484 19.000 0.022 0.000 0.814 115 A HN 0.588 nan 8.150 nan 0.000 0.446 116 R N -0.472 120.036 120.500 0.013 0.000 2.070 116 R HA -0.175 4.165 4.340 0.000 0.000 0.232 116 R C 2.392 178.697 176.300 0.008 0.000 1.138 116 R CA 1.878 57.984 56.100 0.011 0.000 0.936 116 R CB -0.391 29.913 30.300 0.006 0.000 0.839 116 R HN 0.676 nan 8.270 nan 0.000 0.429 117 Q N -0.337 119.467 119.800 0.006 0.000 2.135 117 Q HA -0.134 4.206 4.340 0.000 0.000 0.204 117 Q C 2.063 178.066 176.000 0.006 0.000 0.981 117 Q CA 1.463 57.269 55.803 0.005 0.000 0.856 117 Q CB -0.135 28.605 28.738 0.003 0.000 0.902 117 Q HN 0.457 nan 8.270 nan 0.000 0.425 118 A N 0.498 123.323 122.820 0.008 0.000 2.076 118 A HA -0.000 4.320 4.320 0.000 0.000 0.220 118 A C 1.570 179.160 177.584 0.010 0.000 1.160 118 A CA 1.281 53.324 52.037 0.009 0.000 0.653 118 A CB -0.679 18.328 19.000 0.011 0.000 0.801 118 A HN 0.538 nan 8.150 nan 0.000 0.455 119 G N -1.268 107.538 108.800 0.010 0.000 2.171 119 G HA2 -0.099 3.861 3.960 0.000 0.000 0.238 119 G HA3 -0.099 3.861 3.960 0.000 0.000 0.238 119 G C -0.103 174.805 174.900 0.014 0.000 1.039 119 G CA 0.293 45.399 45.100 0.011 0.000 0.759 119 G HN 1.706 nan 8.290 nan 0.000 0.501 120 L N -2.584 118.649 121.223 0.017 0.000 2.445 120 L HA 0.954 5.294 4.340 0.000 0.000 0.262 120 L C 0.327 177.214 176.870 0.028 0.000 0.974 120 L CA -0.597 54.256 54.840 0.021 0.000 0.822 120 L CB 1.632 43.703 42.059 0.021 0.000 1.339 120 L HN 0.384 nan 8.230 nan 0.000 0.409 121 G N 0.378 109.199 108.800 0.035 0.000 2.511 121 G HA2 0.812 4.772 3.960 0.000 0.000 0.316 121 G HA3 0.812 4.772 3.960 0.000 0.000 0.316 121 G C -0.455 174.482 174.900 0.060 0.000 1.210 121 G CA -0.380 44.748 45.100 0.047 0.000 0.969 121 G HN 1.181 nan 8.290 nan 0.000 0.492 122 G N -1.407 107.438 108.800 0.074 0.000 2.489 122 G HA2 0.425 4.385 3.960 0.000 0.000 0.291 122 G HA3 0.425 4.385 3.960 0.000 0.000 0.291 122 G C -1.152 173.787 174.900 0.065 0.000 1.487 122 G CA -0.747 44.406 45.100 0.089 0.000 0.795 122 G HN 0.633 nan 8.290 nan 0.000 0.513 123 E N 0.403 120.627 120.200 0.039 0.000 2.417 123 E HA 0.146 4.496 4.350 0.000 0.000 0.261 123 E C 0.540 177.049 176.600 -0.150 0.000 1.000 123 E CA -0.140 56.132 56.400 -0.214 0.000 0.919 123 E CB 0.319 29.771 29.700 -0.412 0.000 0.955 123 E HN 0.305 nan 8.360 nan 0.000 0.455 124 I N 4.127 124.604 120.570 -0.155 0.000 3.327 124 I HA -0.082 4.088 4.170 0.000 0.000 0.280 124 I C 0.928 176.963 176.117 -0.138 0.000 1.207 124 I CA 0.019 61.266 61.300 -0.087 0.000 1.280 124 I CB 0.315 38.283 38.000 -0.053 0.000 1.417 124 I HN 0.639 nan 8.210 nan 0.000 0.639 125 I N 0.782 121.285 120.570 -0.112 0.000 3.685 125 I HA 0.088 4.258 4.170 0.000 0.000 0.258 125 I C -0.029 175.983 176.117 -0.175 0.000 1.135 125 I CA 0.594 61.815 61.300 -0.131 0.000 1.436 125 I CB 0.511 38.461 38.000 -0.083 0.000 1.670 125 I HN 0.769 nan 8.210 nan 0.000 0.424 126 C N -1.746 117.476 119.300 -0.131 0.000 3.323 126 C HA 0.597 5.057 4.460 0.000 0.000 0.324 126 C C -1.198 173.818 174.990 0.043 0.000 1.428 126 C CA -0.879 58.044 59.018 -0.159 0.000 1.368 126 C CB 1.170 28.845 27.740 -0.109 0.000 1.731 126 C HN 0.315 nan 8.230 nan 0.000 0.455 127 Y N 0.867 121.116 120.300 -0.085 0.000 2.525 127 Y HA 0.412 4.962 4.550 0.000 0.000 0.365 127 Y C 0.439 176.267 175.900 -0.119 0.000 0.929 127 Y CA -1.313 56.739 58.100 -0.079 0.000 1.196 127 Y CB 0.206 38.630 38.460 -0.059 0.000 1.232 127 Y HN 0.551 nan 8.280 nan 0.000 0.613 128 V N 2.253 122.149 119.914 -0.030 0.000 2.441 128 V HA 0.087 4.207 4.120 0.000 0.000 0.279 128 V C 1.173 177.131 176.094 -0.227 0.000 0.990 128 V CA -0.116 62.023 62.300 -0.268 0.000 1.116 128 V CB -0.922 30.582 31.823 -0.531 0.000 0.977 128 V HN 0.628 nan 8.190 nan 0.000 0.470 129 A N 0.000 122.724 122.820 -0.160 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 129 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486