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 3b7a_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTMEQFLTSL DMIRSGcAPK FKLKTEDLDR LRVGDFNFPP SQDLMcYTKc DATA SEQUENCE VALMAGTVNK KGEFNAPKAL AQLPHLVPPE MMEMSRKSVE AcRDTHKQFK DATA SEQUENCE EScERVYQTA KcFSENADGQ FMWP 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 T N -1.025 113.539 114.554 0.017 0.000 2.847 2 T HA 0.461 4.811 4.350 -0.001 0.000 0.279 2 T C 0.716 175.449 174.700 0.055 0.000 0.984 2 T CA -0.381 61.730 62.100 0.019 0.000 0.988 2 T CB 1.129 70.006 68.868 0.015 0.000 1.040 2 T HN 0.856 nan 8.240 nan 0.000 0.528 3 M N 0.346 119.971 119.600 0.042 0.000 2.159 3 M HA -0.022 4.457 4.480 -0.001 0.000 0.263 3 M C 2.128 178.506 176.300 0.130 0.000 1.063 3 M CA 1.684 57.033 55.300 0.082 0.000 1.110 3 M CB -1.085 31.538 32.600 0.039 0.000 1.374 3 M HN 0.838 nan 8.290 nan 0.000 0.411 4 E N -0.597 119.647 120.200 0.074 0.000 2.058 4 E HA -0.274 4.075 4.350 -0.001 0.000 0.194 4 E C 2.097 178.728 176.600 0.052 0.000 0.997 4 E CA 1.798 58.231 56.400 0.055 0.000 0.801 4 E CB -0.205 29.513 29.700 0.030 0.000 0.746 4 E HN 0.675 nan 8.360 nan 0.000 0.450 5 Q N -0.346 119.488 119.800 0.057 0.000 2.119 5 Q HA -0.167 4.173 4.340 -0.001 0.000 0.201 5 Q C 1.974 178.005 176.000 0.051 0.000 0.972 5 Q CA 1.222 57.049 55.803 0.040 0.000 0.847 5 Q CB -0.200 28.559 28.738 0.036 0.000 0.903 5 Q HN 0.252 nan 8.270 nan 0.000 0.433 6 F N 1.121 121.051 119.950 -0.033 0.000 2.069 6 F HA -0.225 4.301 4.527 -0.001 0.000 0.298 6 F C 1.686 177.460 175.800 -0.043 0.000 1.113 6 F CA 1.396 59.371 58.000 -0.042 0.000 1.214 6 F CB -0.183 38.792 39.000 -0.042 0.000 0.978 6 F HN -0.034 nan 8.300 nan 0.000 0.474 7 L N -0.517 120.677 121.223 -0.048 0.000 2.046 7 L HA -0.235 4.104 4.340 -0.001 0.000 0.208 7 L C 2.353 179.107 176.870 -0.193 0.000 1.077 7 L CA 1.826 56.575 54.840 -0.152 0.000 0.747 7 L CB -1.177 40.892 42.059 0.018 0.000 0.896 7 L HN 0.165 nan 8.230 nan 0.000 0.432 8 T N -0.870 113.612 114.554 -0.120 0.000 2.821 8 T HA -0.159 4.190 4.350 -0.001 0.000 0.267 8 T C 2.129 176.743 174.700 -0.143 0.000 1.046 8 T CA 1.486 63.525 62.100 -0.102 0.000 1.139 8 T CB -0.213 68.624 68.868 -0.053 0.000 0.871 8 T HN 0.558 nan 8.240 nan 0.000 0.454 9 S N 2.104 117.689 115.700 -0.190 0.000 2.400 9 S HA -0.084 4.386 4.470 -0.001 0.000 0.232 9 S C 2.065 176.511 174.600 -0.256 0.000 1.025 9 S CA 0.885 58.965 58.200 -0.200 0.000 0.993 9 S CB -0.937 62.144 63.200 -0.198 0.000 0.808 9 S HN 0.475 nan 8.310 nan 0.000 0.478 10 L N 1.399 122.401 121.223 -0.369 0.000 2.012 10 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 10 L C 2.544 179.314 176.870 -0.167 0.000 1.073 10 L CA 1.846 56.490 54.840 -0.325 0.000 0.748 10 L CB -0.850 40.990 42.059 -0.365 0.000 0.891 10 L HN 0.286 nan 8.230 nan 0.000 0.431 11 D N -0.369 119.957 120.400 -0.124 0.000 2.144 11 D HA -0.147 4.493 4.640 -0.001 0.000 0.200 11 D C 2.366 178.641 176.300 -0.042 0.000 0.978 11 D CA 1.229 55.194 54.000 -0.059 0.000 0.833 11 D CB -0.065 40.706 40.800 -0.048 0.000 0.961 11 D HN 0.325 nan 8.370 nan 0.000 0.470 12 M N -0.005 119.558 119.600 -0.063 0.000 2.132 12 M HA -0.075 4.404 4.480 -0.001 0.000 0.263 12 M C 2.292 178.570 176.300 -0.037 0.000 1.065 12 M CA 0.968 56.242 55.300 -0.043 0.000 1.122 12 M CB -0.145 32.426 32.600 -0.048 0.000 1.365 12 M HN -0.022 nan 8.290 nan 0.000 0.411 13 I N -0.288 120.240 120.570 -0.071 0.000 2.179 13 I HA -0.321 3.849 4.170 -0.001 0.000 0.242 13 I C 2.700 178.809 176.117 -0.013 0.000 1.088 13 I CA 1.339 62.594 61.300 -0.074 0.000 1.357 13 I CB -0.530 37.374 38.000 -0.160 0.000 1.051 13 I HN 0.303 nan 8.210 nan 0.000 0.409 14 R N 1.124 121.640 120.500 0.027 0.000 2.103 14 R HA -0.227 4.112 4.340 -0.001 0.000 0.242 14 R C 2.492 178.896 176.300 0.172 0.000 1.142 14 R CA 2.157 58.365 56.100 0.180 0.000 0.960 14 R CB -0.313 30.089 30.300 0.170 0.000 0.858 14 R HN 0.496 nan 8.270 nan 0.000 0.439 15 S N -0.985 114.765 115.700 0.084 0.000 2.399 15 S HA -0.067 4.403 4.470 -0.001 0.000 0.231 15 S C 1.959 176.605 174.600 0.075 0.000 1.022 15 S CA 1.097 59.338 58.200 0.068 0.000 0.983 15 S CB -0.343 62.875 63.200 0.031 0.000 0.803 15 S HN 0.529 nan 8.310 nan 0.000 0.480 16 G N -0.867 107.975 108.800 0.070 0.000 2.712 16 G HA2 0.063 4.023 3.960 -0.001 0.000 0.212 16 G HA3 0.063 4.023 3.960 -0.001 0.000 0.212 16 G C 1.177 176.139 174.900 0.104 0.000 1.142 16 G CA 0.714 45.852 45.100 0.062 0.000 0.789 16 G HN 0.619 nan 8.290 nan 0.000 0.535 17 c N -0.541 118.171 118.600 0.186 0.000 2.378 17 c HA 0.496 5.065 4.570 -0.001 0.000 0.389 17 c C 3.271 177.673 174.090 0.519 0.000 1.394 17 c CA 0.556 57.079 56.329 0.323 0.000 2.275 17 c CB -0.192 42.462 42.510 0.241 0.000 2.567 17 c HN 0.479 nan 8.230 nan 0.000 0.556 18 A N 2.215 125.345 122.820 0.517 0.000 1.917 18 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 18 A C -0.142 177.584 177.584 0.237 0.000 1.182 18 A CA 2.139 54.401 52.037 0.375 0.000 0.633 18 A CB -1.937 17.156 19.000 0.155 0.000 0.819 18 A HN 0.493 nan 8.150 nan 0.000 0.448 19 P HA -0.125 nan 4.420 nan 0.000 0.221 19 P C 0.896 178.180 177.300 -0.026 0.000 1.145 19 P CA 1.188 64.318 63.100 0.050 0.000 0.795 19 P CB -0.059 31.658 31.700 0.029 0.000 0.775 20 K N -1.912 118.423 120.400 -0.107 0.000 2.439 20 K HA 0.036 4.355 4.320 -0.001 0.000 0.197 20 K C 0.242 176.418 176.600 -0.705 0.000 1.041 20 K CA 0.615 56.615 56.287 -0.479 0.000 0.970 20 K CB -0.100 31.935 32.500 -0.775 0.000 0.773 20 K HN 0.233 nan 8.250 nan 0.000 0.479 21 F N 0.287 120.280 119.950 0.073 0.000 2.620 21 F HA 0.338 4.864 4.527 -0.001 0.000 0.320 21 F C -0.135 175.677 175.800 0.021 0.000 1.069 21 F CA -1.285 56.749 58.000 0.058 0.000 0.953 21 F CB 1.352 40.409 39.000 0.096 0.000 1.322 21 F HN -0.477 nan 8.300 nan 0.000 0.479 22 K N 2.909 123.438 120.400 0.216 0.000 2.266 22 K HA 0.587 4.907 4.320 -0.001 0.000 0.274 22 K C -1.290 175.357 176.600 0.078 0.000 1.090 22 K CA -0.160 56.190 56.287 0.104 0.000 0.925 22 K CB 0.734 33.276 32.500 0.070 0.000 1.225 22 K HN 0.445 nan 8.250 nan 0.000 0.458 23 L N 2.408 123.652 121.223 0.035 0.000 2.370 23 L HA 0.460 4.800 4.340 -0.001 0.000 0.266 23 L C -0.265 176.580 176.870 -0.041 0.000 1.002 23 L CA -1.124 53.700 54.840 -0.026 0.000 0.818 23 L CB 2.060 44.057 42.059 -0.103 0.000 1.325 23 L HN 0.313 nan 8.230 nan 0.000 0.418 24 K N 0.643 121.012 120.400 -0.052 0.000 2.227 24 K HA 0.279 4.598 4.320 -0.001 0.000 0.280 24 K C 0.517 177.069 176.600 -0.081 0.000 1.041 24 K CA -0.464 55.788 56.287 -0.058 0.000 0.905 24 K CB 1.794 34.260 32.500 -0.058 0.000 1.068 24 K HN 0.571 nan 8.250 nan 0.000 0.470 25 T N 2.060 116.570 114.554 -0.072 0.000 2.699 25 T HA -0.192 4.157 4.350 -0.001 0.000 0.268 25 T C 1.651 176.296 174.700 -0.091 0.000 1.036 25 T CA 1.729 63.785 62.100 -0.074 0.000 1.147 25 T CB -0.069 68.766 68.868 -0.055 0.000 0.862 25 T HN 0.698 nan 8.240 nan 0.000 0.446 26 E N 1.686 121.822 120.200 -0.108 0.000 2.160 26 E HA -0.217 4.133 4.350 -0.001 0.000 0.195 26 E C 1.399 177.858 176.600 -0.235 0.000 0.991 26 E CA 1.468 57.776 56.400 -0.153 0.000 0.810 26 E CB -0.451 29.154 29.700 -0.159 0.000 0.742 26 E HN 0.429 nan 8.360 nan 0.000 0.466 27 D N 1.316 121.587 120.400 -0.216 0.000 2.103 27 D HA -0.020 4.620 4.640 -0.001 0.000 0.199 27 D C 2.359 178.620 176.300 -0.065 0.000 0.978 27 D CA 0.782 54.656 54.000 -0.210 0.000 0.829 27 D CB -0.325 40.481 40.800 0.009 0.000 0.981 27 D HN 0.191 nan 8.370 nan 0.000 0.464 28 L N 0.875 122.050 121.223 -0.079 0.000 2.046 28 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 28 L C 1.938 178.806 176.870 -0.005 0.000 1.077 28 L CA 1.020 55.829 54.840 -0.051 0.000 0.747 28 L CB -0.410 41.580 42.059 -0.114 0.000 0.896 28 L HN -0.071 nan 8.230 nan 0.000 0.432 29 D N 0.092 120.468 120.400 -0.041 0.000 2.116 29 D HA -0.182 4.457 4.640 -0.001 0.000 0.193 29 D C 2.371 178.665 176.300 -0.010 0.000 0.998 29 D CA 1.199 55.183 54.000 -0.026 0.000 0.836 29 D CB -0.166 40.602 40.800 -0.054 0.000 0.951 29 D HN 0.253 nan 8.370 nan 0.000 0.449 30 R N 0.121 120.586 120.500 -0.059 0.000 2.075 30 R HA -0.004 4.336 4.340 -0.001 0.000 0.232 30 R C 2.610 178.957 176.300 0.078 0.000 1.126 30 R CA 0.485 56.575 56.100 -0.017 0.000 0.963 30 R CB -0.549 29.647 30.300 -0.173 0.000 0.858 30 R HN 0.286 nan 8.270 nan 0.000 0.435 31 L N 0.411 121.658 121.223 0.040 0.000 2.083 31 L HA -0.160 4.180 4.340 -0.001 0.000 0.209 31 L C 2.671 179.674 176.870 0.221 0.000 1.083 31 L CA 1.138 55.948 54.840 -0.049 0.000 0.752 31 L CB -0.492 41.499 42.059 -0.112 0.000 0.899 31 L HN 0.083 nan 8.230 nan 0.000 0.433 32 R N 1.116 121.728 120.500 0.186 0.000 2.117 32 R HA -0.155 4.185 4.340 -0.001 0.000 0.243 32 R C 1.720 178.114 176.300 0.157 0.000 1.143 32 R CA 1.968 58.168 56.100 0.166 0.000 0.968 32 R CB -0.721 29.634 30.300 0.092 0.000 0.863 32 R HN 0.403 nan 8.270 nan 0.000 0.444 33 V N -2.964 117.048 119.914 0.162 0.000 3.514 33 V HA 0.436 4.556 4.120 -0.001 0.000 0.301 33 V C 0.979 177.236 176.094 0.272 0.000 1.346 33 V CA 0.298 62.702 62.300 0.173 0.000 1.156 33 V CB -0.276 31.621 31.823 0.123 0.000 1.029 33 V HN 0.396 nan 8.190 nan 0.000 0.428 34 G N 0.912 109.954 108.800 0.404 0.000 2.176 34 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.252 34 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.252 34 G C -0.095 175.156 174.900 0.584 0.000 1.024 34 G CA 0.475 45.982 45.100 0.678 0.000 0.755 34 G HN 0.765 nan 8.290 nan 0.000 0.507 35 D N -0.407 120.243 120.400 0.416 0.000 2.456 35 D HA 0.506 5.145 4.640 -0.001 0.000 0.219 35 D C 0.574 177.109 176.300 0.392 0.000 1.126 35 D CA -0.990 53.221 54.000 0.352 0.000 0.890 35 D CB -0.256 40.679 40.800 0.225 0.000 1.025 35 D HN 0.029 nan 8.370 nan 0.000 0.511 36 F N 1.914 121.955 119.950 0.151 0.000 2.645 36 F HA 0.198 4.723 4.527 -0.003 0.000 0.300 36 F C 1.429 177.221 175.800 -0.013 0.000 1.115 36 F CA -0.432 57.572 58.000 0.006 0.000 1.355 36 F CB -0.223 38.673 39.000 -0.172 0.000 1.026 36 F HN 0.242 nan 8.300 nan 0.000 0.536 37 N N 1.897 120.774 118.700 0.294 0.000 3.091 37 N HA 0.088 4.827 4.740 -0.001 0.000 0.301 37 N C -1.059 174.635 175.510 0.306 0.000 1.325 37 N CA 0.039 53.222 53.050 0.222 0.000 1.143 37 N CB -0.695 37.903 38.487 0.185 0.000 1.450 37 N HN 0.204 nan 8.380 nan 0.000 0.542 38 F N -2.276 117.712 119.950 0.063 0.000 2.678 38 F HA 0.623 5.148 4.527 -0.004 0.000 0.308 38 F C -2.998 172.807 175.800 0.009 0.000 1.118 38 F CA -2.408 55.605 58.000 0.021 0.000 0.959 38 F CB 0.455 39.450 39.000 -0.007 0.000 1.305 38 F HN -0.153 nan 8.300 nan 0.000 0.443 39 P HA 0.239 nan 4.420 nan 0.000 0.271 39 P C -2.543 174.626 177.300 -0.219 0.000 1.233 39 P CA -0.624 62.407 63.100 -0.115 0.000 0.764 39 P CB 0.303 31.991 31.700 -0.019 0.000 0.825 40 P HA 0.111 nan 4.420 nan 0.000 0.282 40 P C -0.248 176.878 177.300 -0.290 0.000 1.249 40 P CA -0.345 62.470 63.100 -0.476 0.000 0.806 40 P CB 0.942 32.074 31.700 -0.947 0.000 0.984 41 S N 1.091 116.686 115.700 -0.175 0.000 2.608 41 S HA 0.019 4.489 4.470 -0.001 0.000 0.261 41 S C 1.409 175.909 174.600 -0.167 0.000 1.314 41 S CA -0.301 57.824 58.200 -0.125 0.000 0.992 41 S CB 0.715 63.881 63.200 -0.057 0.000 0.935 41 S HN 0.628 nan 8.310 nan 0.000 0.564 42 Q N 0.439 120.175 119.800 -0.107 0.000 2.084 42 Q HA -0.214 4.125 4.340 -0.001 0.000 0.202 42 Q C 1.141 177.094 176.000 -0.079 0.000 0.978 42 Q CA 2.240 57.989 55.803 -0.091 0.000 0.844 42 Q CB -0.477 28.242 28.738 -0.031 0.000 0.898 42 Q HN 0.890 nan 8.270 nan 0.000 0.426 43 D N 0.275 120.656 120.400 -0.033 0.000 2.106 43 D HA -0.201 4.438 4.640 -0.001 0.000 0.191 43 D C 1.759 177.927 176.300 -0.220 0.000 0.997 43 D CA 1.278 55.267 54.000 -0.018 0.000 0.834 43 D CB -0.143 40.713 40.800 0.094 0.000 0.956 43 D HN 0.182 nan 8.370 nan 0.000 0.448 44 L N 0.131 121.261 121.223 -0.154 0.000 2.042 44 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 44 L C 2.035 178.831 176.870 -0.123 0.000 1.076 44 L CA 1.596 56.356 54.840 -0.132 0.000 0.749 44 L CB -0.363 41.624 42.059 -0.119 0.000 0.893 44 L HN 0.138 nan 8.230 nan 0.000 0.432 45 M N -2.211 117.256 119.600 -0.222 0.000 2.086 45 M HA -0.275 4.205 4.480 -0.001 0.000 0.261 45 M C 2.383 178.616 176.300 -0.112 0.000 1.067 45 M CA 1.862 57.059 55.300 -0.172 0.000 1.116 45 M CB -0.822 31.622 32.600 -0.260 0.000 1.348 45 M HN 0.361 nan 8.290 nan 0.000 0.407 46 c N -0.755 117.725 118.600 -0.201 0.000 2.435 46 c HA -0.161 4.408 4.570 -0.001 0.000 0.279 46 c C 2.661 176.436 174.090 -0.526 0.000 1.321 46 c CA 0.329 56.527 56.329 -0.218 0.000 1.752 46 c CB -1.228 41.274 42.510 -0.012 0.000 1.959 46 c HN 0.554 nan 8.230 nan 0.000 0.500 47 Y N 2.867 122.524 120.300 -1.072 0.000 2.128 47 Y HA -0.268 4.281 4.550 -0.002 0.000 0.284 47 Y C 2.755 178.631 175.900 -0.040 0.000 1.154 47 Y CA 2.496 60.164 58.100 -0.720 0.000 1.149 47 Y CB -0.771 37.394 38.460 -0.492 0.000 0.976 47 Y HN 0.434 nan 8.280 nan 0.000 0.505 48 T N -1.463 113.086 114.554 -0.009 0.000 2.788 48 T HA -0.251 4.098 4.350 -0.001 0.000 0.268 48 T C 1.982 176.799 174.700 0.195 0.000 1.044 48 T CA 1.715 63.921 62.100 0.177 0.000 1.139 48 T CB -0.563 68.340 68.868 0.058 0.000 0.867 48 T HN 0.464 nan 8.240 nan 0.000 0.454 49 K N 0.100 120.550 120.400 0.083 0.000 2.057 49 K HA -0.133 4.186 4.320 -0.001 0.000 0.207 49 K C 2.688 179.353 176.600 0.108 0.000 1.049 49 K CA 1.490 57.841 56.287 0.107 0.000 0.931 49 K CB -0.813 31.740 32.500 0.089 0.000 0.714 49 K HN 0.497 nan 8.250 nan 0.000 0.440 50 c N 0.590 119.245 118.600 0.092 0.000 2.413 50 c HA -0.078 4.492 4.570 -0.001 0.000 0.276 50 c C 2.507 176.610 174.090 0.023 0.000 1.248 50 c CA 0.931 57.330 56.329 0.115 0.000 1.742 50 c CB -0.748 41.922 42.510 0.266 0.000 2.017 50 c HN 0.392 nan 8.230 nan 0.000 0.481 51 V N 1.491 121.366 119.914 -0.065 0.000 2.295 51 V HA -0.123 3.996 4.120 -0.001 0.000 0.246 51 V C 2.945 179.021 176.094 -0.030 0.000 1.049 51 V CA 2.275 64.495 62.300 -0.132 0.000 1.024 51 V CB -1.300 30.356 31.823 -0.277 0.000 0.648 51 V HN 0.694 nan 8.190 nan 0.000 0.447 52 A N -0.653 122.246 122.820 0.132 0.000 1.930 52 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 52 A C 2.224 179.879 177.584 0.118 0.000 1.175 52 A CA 1.480 53.629 52.037 0.187 0.000 0.627 52 A CB -0.483 18.700 19.000 0.305 0.000 0.815 52 A HN 0.481 nan 8.150 nan 0.000 0.443 53 L N -1.233 120.046 121.223 0.093 0.000 2.046 53 L HA -0.204 4.135 4.340 -0.001 0.000 0.208 53 L C 2.821 179.714 176.870 0.038 0.000 1.077 53 L CA 1.776 56.655 54.840 0.066 0.000 0.747 53 L CB -0.319 41.781 42.059 0.068 0.000 0.896 53 L HN 0.553 nan 8.230 nan 0.000 0.432 54 M N -0.636 118.978 119.600 0.022 0.000 2.117 54 M HA -0.222 4.258 4.480 -0.001 0.000 0.262 54 M C 2.205 178.503 176.300 -0.003 0.000 1.065 54 M CA 2.079 57.380 55.300 0.001 0.000 1.114 54 M CB -0.115 32.473 32.600 -0.021 0.000 1.361 54 M HN 0.275 nan 8.290 nan 0.000 0.408 55 A N -0.210 122.610 122.820 0.000 0.000 2.121 55 A HA 0.151 4.471 4.320 -0.001 0.000 0.218 55 A C 1.567 179.164 177.584 0.022 0.000 1.154 55 A CA 1.092 53.136 52.037 0.012 0.000 0.679 55 A CB -1.174 17.841 19.000 0.025 0.000 0.795 55 A HN 0.844 nan 8.150 nan 0.000 0.458 56 G N -0.977 107.839 108.800 0.026 0.000 2.225 56 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.264 56 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.264 56 G C 0.681 175.589 174.900 0.013 0.000 1.060 56 G CA 1.353 46.460 45.100 0.011 0.000 0.833 56 G HN 1.327 nan 8.290 nan 0.000 0.498 57 T N -3.803 110.790 114.554 0.064 0.000 3.040 57 T HA 0.515 4.865 4.350 -0.001 0.000 0.250 57 T C 0.895 175.625 174.700 0.050 0.000 1.058 57 T CA 0.957 63.097 62.100 0.067 0.000 0.988 57 T CB 0.634 69.654 68.868 0.253 0.000 0.993 57 T HN 1.736 nan 8.240 nan 0.000 0.519 58 V N 0.154 120.119 119.914 0.083 0.000 3.130 58 V HA 0.816 4.935 4.120 -0.001 0.000 0.310 58 V C -1.078 175.034 176.094 0.031 0.000 1.158 58 V CA -1.511 60.829 62.300 0.067 0.000 1.029 58 V CB 1.808 33.715 31.823 0.140 0.000 1.057 58 V HN 0.391 nan 8.190 nan 0.000 0.436 59 N N 1.103 119.812 118.700 0.015 0.000 2.476 59 N HA 0.393 5.132 4.740 -0.001 0.000 0.287 59 N C 0.342 175.876 175.510 0.040 0.000 1.262 59 N CA -0.682 52.380 53.050 0.020 0.000 0.980 59 N CB 0.295 38.787 38.487 0.009 0.000 1.163 59 N HN 0.696 nan 8.380 nan 0.000 0.592 60 K N -0.705 119.719 120.400 0.039 0.000 2.439 60 K HA 0.019 4.338 4.320 -0.001 0.000 0.197 60 K C 0.428 177.061 176.600 0.055 0.000 1.041 60 K CA 0.746 57.063 56.287 0.049 0.000 0.970 60 K CB -0.092 32.434 32.500 0.043 0.000 0.773 60 K HN 0.490 nan 8.250 nan 0.000 0.479 61 K N -0.283 120.148 120.400 0.053 0.000 2.404 61 K HA 0.063 4.383 4.320 -0.001 0.000 0.194 61 K C 0.814 177.460 176.600 0.075 0.000 1.023 61 K CA 0.406 56.731 56.287 0.063 0.000 1.094 61 K CB 0.626 33.163 32.500 0.062 0.000 0.841 61 K HN 0.229 nan 8.250 nan 0.000 0.523 62 G N 1.813 110.654 108.800 0.069 0.000 2.143 62 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.248 62 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.248 62 G C -0.597 174.337 174.900 0.056 0.000 0.991 62 G CA -0.112 45.033 45.100 0.076 0.000 0.689 62 G HN 0.411 nan 8.290 nan 0.000 0.522 63 E N -0.244 119.962 120.200 0.009 0.000 2.223 63 E HA 0.394 4.744 4.350 -0.001 0.000 0.282 63 E C -0.085 176.371 176.600 -0.239 0.000 1.046 63 E CA -0.852 55.455 56.400 -0.155 0.000 0.857 63 E CB 0.689 30.360 29.700 -0.047 0.000 1.055 63 E HN 0.234 nan 8.360 nan 0.000 0.409 64 F N 4.214 123.754 119.950 -0.684 0.000 2.506 64 F HA 0.058 4.585 4.527 0.000 0.000 0.371 64 F C 0.336 176.005 175.800 -0.219 0.000 1.078 64 F CA -0.524 57.276 58.000 -0.333 0.000 1.195 64 F CB 0.291 39.170 39.000 -0.202 0.000 1.099 64 F HN 0.281 nan 8.300 nan 0.000 0.548 65 N N 5.447 123.758 118.700 -0.647 0.000 2.645 65 N HA 0.282 5.022 4.740 -0.001 0.000 0.233 65 N C 0.531 175.608 175.510 -0.720 0.000 1.058 65 N CA 0.334 53.084 53.050 -0.499 0.000 0.942 65 N CB 0.953 39.278 38.487 -0.269 0.000 1.210 65 N HN 0.758 nan 8.380 nan 0.000 0.512 66 A N 5.475 127.920 122.820 -0.624 0.000 1.858 66 A HA 0.007 4.326 4.320 -0.001 0.000 0.216 66 A C -0.478 176.990 177.584 -0.194 0.000 1.190 66 A CA 1.142 52.924 52.037 -0.426 0.000 0.617 66 A CB -1.221 17.766 19.000 -0.022 0.000 0.827 66 A HN 0.505 nan 8.150 nan 0.000 0.443 67 P HA -0.227 nan 4.420 nan 0.000 0.216 67 P C 1.571 178.818 177.300 -0.088 0.000 1.157 67 P CA 1.977 65.032 63.100 -0.075 0.000 0.880 67 P CB -0.054 31.612 31.700 -0.057 0.000 0.791 68 K N -0.733 119.590 120.400 -0.129 0.000 2.155 68 K HA -0.051 4.268 4.320 -0.001 0.000 0.203 68 K C 1.971 178.510 176.600 -0.102 0.000 1.052 68 K CA 1.110 57.332 56.287 -0.108 0.000 0.948 68 K CB -0.476 31.957 32.500 -0.112 0.000 0.728 68 K HN -0.046 nan 8.250 nan 0.000 0.448 69 A N 1.571 124.292 122.820 -0.165 0.000 1.883 69 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 69 A C 2.084 179.664 177.584 -0.006 0.000 1.186 69 A CA 1.327 53.319 52.037 -0.074 0.000 0.624 69 A CB -0.653 18.285 19.000 -0.103 0.000 0.822 69 A HN 0.300 nan 8.150 nan 0.000 0.444 70 L N -0.834 120.379 121.223 -0.017 0.000 2.046 70 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 70 L C 3.095 179.970 176.870 0.007 0.000 1.077 70 L CA 1.110 55.953 54.840 0.006 0.000 0.747 70 L CB -0.629 41.432 42.059 0.005 0.000 0.896 70 L HN 0.446 nan 8.230 nan 0.000 0.432 71 A N -0.828 121.988 122.820 -0.007 0.000 1.972 71 A HA -0.207 4.113 4.320 -0.001 0.000 0.219 71 A C 2.248 179.846 177.584 0.023 0.000 1.169 71 A CA 1.323 53.361 52.037 0.002 0.000 0.635 71 A CB -0.306 18.682 19.000 -0.020 0.000 0.810 71 A HN 0.391 nan 8.150 nan 0.000 0.446 72 Q N -0.419 119.390 119.800 0.015 0.000 2.245 72 Q HA 0.059 4.398 4.340 -0.001 0.000 0.201 72 Q C 2.092 178.154 176.000 0.104 0.000 0.955 72 Q CA 0.511 56.337 55.803 0.038 0.000 0.870 72 Q CB -0.426 28.320 28.738 0.013 0.000 0.945 72 Q HN 0.728 nan 8.270 nan 0.000 0.461 73 L N 0.856 122.121 121.223 0.070 0.000 2.034 73 L HA -0.243 4.097 4.340 -0.001 0.000 0.217 73 L C -0.568 176.337 176.870 0.058 0.000 1.077 73 L CA 1.781 56.654 54.840 0.055 0.000 0.769 73 L CB -1.904 40.168 42.059 0.021 0.000 0.890 73 L HN 0.161 nan 8.230 nan 0.000 0.435 74 P HA -0.153 nan 4.420 nan 0.000 0.221 74 P C 0.802 178.063 177.300 -0.065 0.000 1.145 74 P CA 1.494 64.594 63.100 0.001 0.000 0.795 74 P CB -0.055 31.646 31.700 0.002 0.000 0.775 75 H N -2.607 116.468 119.070 0.009 0.000 2.539 75 H HA 0.235 4.790 4.556 -0.001 0.000 0.269 75 H C 1.576 176.922 175.328 0.030 0.000 0.980 75 H CA 0.520 56.577 56.048 0.015 0.000 1.152 75 H CB -0.188 29.578 29.762 0.008 0.000 1.407 75 H HN 0.101 nan 8.280 nan 0.000 0.564 76 L N -0.701 120.600 121.223 0.131 0.000 2.624 76 L HA 0.204 4.543 4.340 -0.001 0.000 0.222 76 L C 0.033 177.011 176.870 0.179 0.000 1.046 76 L CA -0.075 54.842 54.840 0.128 0.000 0.872 76 L CB 0.747 42.867 42.059 0.101 0.000 1.190 76 L HN 0.058 nan 8.230 nan 0.000 0.487 77 V N -3.375 116.575 119.914 0.061 0.000 2.914 77 V HA 0.652 4.771 4.120 -0.001 0.000 0.314 77 V C -2.772 173.245 176.094 -0.128 0.000 1.084 77 V CA -2.235 60.002 62.300 -0.104 0.000 0.963 77 V CB 1.689 33.381 31.823 -0.220 0.000 1.025 77 V HN -0.152 nan 8.190 nan 0.000 0.432 78 P HA 0.365 nan 4.420 nan 0.000 0.274 78 P C -2.412 174.808 177.300 -0.133 0.000 1.246 78 P CA -1.678 61.340 63.100 -0.138 0.000 0.795 78 P CB 0.414 32.033 31.700 -0.136 0.000 1.006 79 P HA -0.201 nan 4.420 nan 0.000 0.217 79 P C 1.191 178.444 177.300 -0.078 0.000 1.151 79 P CA 1.693 64.751 63.100 -0.071 0.000 0.849 79 P CB -0.131 31.538 31.700 -0.052 0.000 0.787 80 E N -1.761 118.387 120.200 -0.088 0.000 2.267 80 E HA -0.108 4.241 4.350 -0.001 0.000 0.197 80 E C 1.653 178.192 176.600 -0.102 0.000 0.998 80 E CA 1.156 57.506 56.400 -0.083 0.000 0.830 80 E CB -0.569 29.083 29.700 -0.079 0.000 0.751 80 E HN 0.330 nan 8.360 nan 0.000 0.491 81 M N -1.006 118.505 119.600 -0.148 0.000 2.313 81 M HA 0.152 4.631 4.480 -0.001 0.000 0.273 81 M C 1.122 177.353 176.300 -0.115 0.000 1.049 81 M CA -0.170 55.033 55.300 -0.160 0.000 1.004 81 M CB 0.438 32.855 32.600 -0.304 0.000 1.461 81 M HN 0.088 nan 8.290 nan 0.000 0.514 82 M N 0.479 120.022 119.600 -0.094 0.000 2.073 82 M HA -0.220 4.259 4.480 -0.001 0.000 0.258 82 M C 2.031 178.303 176.300 -0.047 0.000 1.070 82 M CA 2.015 57.277 55.300 -0.064 0.000 1.103 82 M CB -1.092 31.478 32.600 -0.050 0.000 1.321 82 M HN 0.211 nan 8.290 nan 0.000 0.405 83 E N 0.440 120.616 120.200 -0.040 0.000 2.051 83 E HA -0.184 4.165 4.350 -0.001 0.000 0.192 83 E C 2.022 178.605 176.600 -0.028 0.000 0.991 83 E CA 1.596 57.980 56.400 -0.028 0.000 0.799 83 E CB -0.452 29.234 29.700 -0.022 0.000 0.748 83 E HN 0.439 nan 8.360 nan 0.000 0.449 84 M N -0.292 119.290 119.600 -0.030 0.000 2.080 84 M HA -0.200 4.279 4.480 -0.001 0.000 0.260 84 M C 2.019 178.295 176.300 -0.040 0.000 1.068 84 M CA 2.072 57.358 55.300 -0.023 0.000 1.109 84 M CB -0.108 32.490 32.600 -0.004 0.000 1.342 84 M HN 0.072 nan 8.290 nan 0.000 0.405 85 S N 0.296 115.964 115.700 -0.053 0.000 2.368 85 S HA -0.079 4.391 4.470 -0.001 0.000 0.224 85 S C 1.772 176.320 174.600 -0.088 0.000 1.029 85 S CA 1.087 59.232 58.200 -0.091 0.000 0.988 85 S CB -0.377 62.776 63.200 -0.079 0.000 0.838 85 S HN 0.527 nan 8.310 nan 0.000 0.462 86 R N 1.287 121.761 120.500 -0.043 0.000 2.073 86 R HA -0.065 4.275 4.340 -0.001 0.000 0.234 86 R C 2.477 178.775 176.300 -0.003 0.000 1.134 86 R CA 1.294 57.386 56.100 -0.013 0.000 0.952 86 R CB -0.265 30.031 30.300 -0.007 0.000 0.850 86 R HN 0.324 nan 8.270 nan 0.000 0.433 87 K N 0.333 120.724 120.400 -0.014 0.000 2.057 87 K HA -0.099 4.220 4.320 -0.001 0.000 0.207 87 K C 1.976 178.574 176.600 -0.003 0.000 1.049 87 K CA 1.685 57.969 56.287 -0.005 0.000 0.931 87 K CB 0.078 32.571 32.500 -0.012 0.000 0.714 87 K HN 0.030 nan 8.250 nan 0.000 0.440 88 S N 0.353 116.028 115.700 -0.041 0.000 2.387 88 S HA -0.073 4.396 4.470 -0.001 0.000 0.226 88 S C 1.930 176.559 174.600 0.047 0.000 1.026 88 S CA 0.930 59.104 58.200 -0.043 0.000 0.972 88 S CB -0.025 63.064 63.200 -0.186 0.000 0.814 88 S HN 0.106 nan 8.310 nan 0.000 0.477 89 V N 1.815 121.726 119.914 -0.005 0.000 2.287 89 V HA -0.202 3.917 4.120 -0.001 0.000 0.248 89 V C 2.591 178.850 176.094 0.275 0.000 1.053 89 V CA 2.061 64.505 62.300 0.239 0.000 1.027 89 V CB -0.633 31.323 31.823 0.221 0.000 0.646 89 V HN 0.367 nan 8.190 nan 0.000 0.447 90 E N 0.533 120.822 120.200 0.149 0.000 2.031 90 E HA -0.179 4.171 4.350 -0.001 0.000 0.193 90 E C 2.171 178.836 176.600 0.107 0.000 0.994 90 E CA 1.731 58.202 56.400 0.119 0.000 0.800 90 E CB -0.619 29.121 29.700 0.067 0.000 0.752 90 E HN 0.514 nan 8.360 nan 0.000 0.447 91 A N -0.784 122.083 122.820 0.078 0.000 2.019 91 A HA -0.157 4.162 4.320 -0.001 0.000 0.219 91 A C 2.097 179.710 177.584 0.047 0.000 1.164 91 A CA 1.548 53.614 52.037 0.047 0.000 0.644 91 A CB -0.388 18.623 19.000 0.018 0.000 0.805 91 A HN 0.455 nan 8.150 nan 0.000 0.449 92 c N -0.816 117.838 118.600 0.089 0.000 3.104 92 c HA 0.198 4.767 4.570 -0.001 0.000 0.284 92 c C 2.295 176.414 174.090 0.048 0.000 1.326 92 c CA -0.087 56.243 56.329 0.003 0.000 1.725 92 c CB -0.980 41.466 42.510 -0.106 0.000 2.156 92 c HN 0.802 nan 8.230 nan 0.000 0.638 93 R N 1.131 121.763 120.500 0.221 0.000 2.200 93 R HA -0.115 4.224 4.340 -0.001 0.000 0.234 93 R C 0.450 176.976 176.300 0.377 0.000 1.127 93 R CA 1.793 58.147 56.100 0.422 0.000 0.989 93 R CB -0.356 30.150 30.300 0.343 0.000 0.869 93 R HN 0.323 nan 8.270 nan 0.000 0.459 94 D N -0.071 120.437 120.400 0.180 0.000 2.398 94 D HA 0.058 4.698 4.640 -0.001 0.000 0.210 94 D C 1.010 177.295 176.300 -0.026 0.000 1.094 94 D CA 0.389 54.425 54.000 0.060 0.000 0.839 94 D CB 0.501 41.304 40.800 0.005 0.000 0.963 94 D HN 0.145 nan 8.370 nan 0.000 0.506 95 T N 0.458 115.033 114.554 0.037 0.000 2.720 95 T HA -0.199 4.150 4.350 -0.001 0.000 0.268 95 T C 1.828 176.600 174.700 0.120 0.000 1.037 95 T CA 1.379 63.496 62.100 0.028 0.000 1.144 95 T CB -0.385 68.444 68.868 -0.066 0.000 0.864 95 T HN 0.471 nan 8.240 nan 0.000 0.444 96 H N 1.409 120.535 119.070 0.093 0.000 2.456 96 H HA 0.071 4.626 4.556 -0.002 0.000 0.296 96 H C 1.772 177.190 175.328 0.149 0.000 1.079 96 H CA 1.165 57.308 56.048 0.159 0.000 1.322 96 H CB -0.348 29.494 29.762 0.134 0.000 1.388 96 H HN 0.299 nan 8.280 nan 0.000 0.538 97 K N 0.613 120.715 120.400 -0.497 0.000 2.280 97 K HA -0.079 4.241 4.320 -0.001 0.000 0.202 97 K C 2.160 178.628 176.600 -0.220 0.000 1.047 97 K CA 1.151 57.219 56.287 -0.364 0.000 0.942 97 K CB 0.105 32.390 32.500 -0.357 0.000 0.739 97 K HN 0.464 nan 8.250 nan 0.000 0.457 98 Q N -0.720 118.918 119.800 -0.270 0.000 2.451 98 Q HA 0.074 4.413 4.340 -0.001 0.000 0.206 98 Q C -0.559 174.954 176.000 -0.811 0.000 0.947 98 Q CA 0.360 55.834 55.803 -0.548 0.000 0.937 98 Q CB 0.320 28.634 28.738 -0.706 0.000 1.025 98 Q HN 0.124 nan 8.270 nan 0.000 0.511 99 F N -1.479 118.453 119.950 -0.030 0.000 2.588 99 F HA 0.343 4.866 4.527 -0.006 0.000 0.314 99 F C 0.729 176.539 175.800 0.017 0.000 1.069 99 F CA -0.944 57.055 58.000 -0.002 0.000 0.931 99 F CB 1.769 40.774 39.000 0.008 0.000 1.260 99 F HN -0.370 nan 8.300 nan 0.000 0.465 100 K N -0.552 119.968 120.400 0.200 0.000 2.350 100 K HA 0.080 4.400 4.320 -0.001 0.000 0.196 100 K C 0.312 176.984 176.600 0.119 0.000 1.084 100 K CA 0.102 56.462 56.287 0.122 0.000 0.967 100 K CB 0.459 33.003 32.500 0.073 0.000 0.950 100 K HN 0.388 nan 8.250 nan 0.000 0.512 101 E N 1.168 121.443 120.200 0.125 0.000 2.283 101 E HA 0.014 4.363 4.350 -0.001 0.000 0.278 101 E C 0.584 177.235 176.600 0.086 0.000 1.027 101 E CA 0.067 56.520 56.400 0.088 0.000 0.843 101 E CB 1.513 31.253 29.700 0.066 0.000 1.062 101 E HN 0.158 nan 8.360 nan 0.000 0.401 102 S N 2.931 118.676 115.700 0.075 0.000 2.368 102 S HA -0.169 4.301 4.470 -0.001 0.000 0.225 102 S C 1.951 176.587 174.600 0.060 0.000 1.030 102 S CA 1.265 59.510 58.200 0.076 0.000 0.999 102 S CB -0.477 62.767 63.200 0.074 0.000 0.844 102 S HN 0.669 nan 8.310 nan 0.000 0.459 103 c N 1.661 120.287 118.600 0.044 0.000 2.453 103 c HA 0.071 4.640 4.570 -0.001 0.000 0.277 103 c C 2.855 176.939 174.090 -0.009 0.000 1.262 103 c CA 1.036 57.378 56.329 0.021 0.000 1.718 103 c CB -1.393 41.120 42.510 0.005 0.000 2.031 103 c HN 0.810 nan 8.230 nan 0.000 0.480 104 E N 0.968 121.144 120.200 -0.039 0.000 2.085 104 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 104 E C 2.266 178.754 176.600 -0.188 0.000 0.994 104 E CA 1.474 57.797 56.400 -0.129 0.000 0.801 104 E CB -0.161 29.466 29.700 -0.121 0.000 0.743 104 E HN 0.490 nan 8.360 nan 0.000 0.453 105 R N -0.322 120.155 120.500 -0.038 0.000 2.094 105 R HA -0.159 4.180 4.340 -0.001 0.000 0.239 105 R C 2.440 178.714 176.300 -0.044 0.000 1.137 105 R CA 1.785 57.908 56.100 0.038 0.000 0.943 105 R CB -0.554 29.842 30.300 0.159 0.000 0.850 105 R HN 0.138 nan 8.270 nan 0.000 0.433 106 V N 0.003 119.903 119.914 -0.025 0.000 2.270 106 V HA -0.276 3.844 4.120 -0.001 0.000 0.245 106 V C 1.965 177.948 176.094 -0.185 0.000 1.043 106 V CA 1.846 64.112 62.300 -0.057 0.000 1.014 106 V CB -0.747 31.104 31.823 0.047 0.000 0.645 106 V HN 0.312 nan 8.190 nan 0.000 0.447 107 Y N 1.179 121.336 120.300 -0.238 0.000 2.114 107 Y HA -0.304 4.250 4.550 0.006 0.000 0.282 107 Y C 2.736 178.408 175.900 -0.380 0.000 1.165 107 Y CA 2.136 60.063 58.100 -0.287 0.000 1.148 107 Y CB -0.255 38.055 38.460 -0.250 0.000 0.972 107 Y HN 0.209 nan 8.280 nan 0.000 0.504 108 Q N -0.628 118.905 119.800 -0.445 0.000 2.167 108 Q HA -0.129 4.210 4.340 -0.001 0.000 0.202 108 Q C 2.205 177.850 176.000 -0.591 0.000 0.970 108 Q CA 1.910 57.379 55.803 -0.556 0.000 0.855 108 Q CB -0.645 27.683 28.738 -0.682 0.000 0.911 108 Q HN 0.529 nan 8.270 nan 0.000 0.438 109 T N 1.230 115.429 114.554 -0.590 0.000 2.777 109 T HA -0.071 4.278 4.350 -0.001 0.000 0.266 109 T C 1.896 175.802 174.700 -1.323 0.000 1.040 109 T CA 1.331 62.916 62.100 -0.858 0.000 1.141 109 T CB -0.182 68.192 68.868 -0.823 0.000 0.868 109 T HN 0.392 nan 8.240 nan 0.000 0.444 110 A N 1.654 123.818 122.820 -1.094 0.000 1.902 110 A HA -0.090 4.229 4.320 -0.001 0.000 0.217 110 A C 2.232 178.999 177.584 -1.361 0.000 1.181 110 A CA 1.817 53.211 52.037 -1.073 0.000 0.623 110 A CB -0.519 17.834 19.000 -1.079 0.000 0.818 110 A HN 0.468 nan 8.150 nan 0.000 0.443 111 K N -0.552 119.001 120.400 -1.413 0.000 2.057 111 K HA -0.195 4.125 4.320 -0.001 0.000 0.207 111 K C 2.155 178.237 176.600 -0.864 0.000 1.049 111 K CA 1.592 57.073 56.287 -1.345 0.000 0.931 111 K CB -0.550 31.390 32.500 -0.934 0.000 0.714 111 K HN 0.508 nan 8.250 nan 0.000 0.440 112 c N 0.821 118.996 118.600 -0.707 0.000 2.413 112 c HA -0.157 4.413 4.570 -0.001 0.000 0.276 112 c C 2.423 176.252 174.090 -0.436 0.000 1.236 112 c CA 0.716 56.751 56.329 -0.489 0.000 1.735 112 c CB -1.374 40.875 42.510 -0.435 0.000 2.031 112 c HN 0.550 nan 8.230 nan 0.000 0.474 113 F N 2.364 121.929 119.950 -0.642 0.000 2.063 113 F HA -0.161 4.367 4.527 0.002 0.000 0.298 113 F C 2.965 178.126 175.800 -1.065 0.000 1.109 113 F CA 1.977 59.508 58.000 -0.782 0.000 1.212 113 F CB -1.665 36.825 39.000 -0.850 0.000 0.973 113 F HN 0.433 nan 8.300 nan 0.000 0.480 114 S N -0.387 114.677 115.700 -1.060 0.000 2.382 114 S HA -0.205 4.264 4.470 -0.001 0.000 0.228 114 S C 1.751 176.141 174.600 -0.350 0.000 1.027 114 S CA 1.549 59.273 58.200 -0.794 0.000 0.991 114 S CB -0.654 62.221 63.200 -0.541 0.000 0.823 114 S HN 0.559 nan 8.310 nan 0.000 0.469 115 E N 1.093 121.099 120.200 -0.324 0.000 2.230 115 E HA 0.106 4.455 4.350 -0.001 0.000 0.192 115 E C 1.612 178.129 176.600 -0.137 0.000 0.987 115 E CA 0.577 56.871 56.400 -0.176 0.000 0.841 115 E CB -0.087 29.513 29.700 -0.166 0.000 0.783 115 E HN 0.595 nan 8.360 nan 0.000 0.481 116 N N 0.603 119.201 118.700 -0.169 0.000 2.353 116 N HA 0.067 4.807 4.740 -0.001 0.000 0.185 116 N C -0.095 175.357 175.510 -0.097 0.000 1.098 116 N CA -0.013 52.973 53.050 -0.107 0.000 0.872 116 N CB 0.577 39.015 38.487 -0.082 0.000 0.970 116 N HN -0.034 nan 8.380 nan 0.000 0.467 117 A N 2.095 124.832 122.820 -0.139 0.000 2.476 117 A HA 0.030 4.349 4.320 -0.001 0.000 0.275 117 A C 0.507 178.086 177.584 -0.008 0.000 1.133 117 A CA -0.281 51.717 52.037 -0.066 0.000 0.797 117 A CB -0.027 18.953 19.000 -0.033 0.000 1.081 117 A HN 0.170 nan 8.150 nan 0.000 0.510 118 D N 1.978 122.377 120.400 -0.001 0.000 2.358 118 D HA 0.307 4.946 4.640 -0.001 0.000 0.241 118 D C 0.617 176.932 176.300 0.026 0.000 1.094 118 D CA 0.831 54.836 54.000 0.008 0.000 0.907 118 D CB -0.043 40.758 40.800 0.001 0.000 0.893 118 D HN 0.598 nan 8.370 nan 0.000 0.528 119 G N -1.142 107.688 108.800 0.049 0.000 2.682 119 G HA2 0.317 4.277 3.960 -0.001 0.000 0.303 119 G HA3 0.317 4.277 3.960 -0.001 0.000 0.303 119 G C -1.356 173.613 174.900 0.115 0.000 1.341 119 G CA -1.048 44.091 45.100 0.065 0.000 0.784 119 G HN 0.073 nan 8.290 nan 0.000 0.497 120 Q N -0.316 119.553 119.800 0.116 0.000 2.286 120 Q HA 0.304 4.643 4.340 -0.001 0.000 0.290 120 Q C -1.131 175.014 176.000 0.242 0.000 1.049 120 Q CA 0.535 56.434 55.803 0.160 0.000 0.923 120 Q CB 1.003 29.811 28.738 0.117 0.000 1.183 120 Q HN 0.386 nan 8.270 nan 0.000 0.383 121 F N 2.993 123.019 119.950 0.126 0.000 2.495 121 F HA 0.547 5.073 4.527 -0.002 0.000 0.327 121 F C -0.911 175.042 175.800 0.255 0.000 1.103 121 F CA -0.944 57.158 58.000 0.170 0.000 0.949 121 F CB 1.172 40.267 39.000 0.159 0.000 1.142 121 F HN 0.401 nan 8.300 nan 0.000 0.457 122 M N 6.305 125.636 119.600 -0.449 0.000 2.326 122 M HA 0.234 4.713 4.480 -0.001 0.000 0.306 122 M C -1.532 174.587 176.300 -0.302 0.000 1.054 122 M CA -0.494 54.692 55.300 -0.189 0.000 0.922 122 M CB 2.414 35.046 32.600 0.054 0.000 1.632 122 M HN 0.628 nan 8.290 nan 0.000 0.436 123 W N 4.657 125.845 121.300 -0.188 0.000 2.573 123 W HA 0.488 5.150 4.660 0.004 0.000 0.326 123 W C -2.860 173.668 176.519 0.014 0.000 1.049 123 W CA -1.654 55.672 57.345 -0.032 0.000 1.220 123 W CB 1.829 31.436 29.460 0.245 0.000 1.373 123 W HN 0.362 nan 8.180 nan 0.000 0.507 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 62.949 63.100 -0.251 0.000 0.800 124 P CB 0.000 31.433 31.700 -0.445 0.000 0.726