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 1oog_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTMEQFLTSL DMIRSGcAPK FKLKTEDLDR LRVGDFNFPP SQDLMcYTKc DATA SEQUENCE VSLMAGTVNK 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 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.618 32.600 0.031 0.000 1.302 2 T N 1.167 115.736 114.554 0.024 0.000 2.788 2 T HA 0.293 4.645 4.350 0.002 0.000 0.287 2 T C 0.797 175.536 174.700 0.064 0.000 1.007 2 T CA -0.393 61.723 62.100 0.027 0.000 1.005 2 T CB 0.968 69.849 68.868 0.023 0.000 1.012 2 T HN 0.817 nan 8.240 nan 0.000 0.530 3 M N 0.282 119.914 119.600 0.053 0.000 2.108 3 M HA -0.023 4.458 4.480 0.002 0.000 0.261 3 M C 2.257 178.636 176.300 0.131 0.000 1.066 3 M CA 1.805 57.163 55.300 0.097 0.000 1.107 3 M CB -1.077 31.559 32.600 0.060 0.000 1.356 3 M HN 0.927 nan 8.290 nan 0.000 0.406 4 E N -0.741 119.504 120.200 0.074 0.000 2.058 4 E HA -0.267 4.084 4.350 0.002 0.000 0.194 4 E C 2.009 178.637 176.600 0.046 0.000 0.997 4 E CA 1.719 58.149 56.400 0.051 0.000 0.801 4 E CB -0.096 29.621 29.700 0.029 0.000 0.746 4 E HN 0.688 nan 8.360 nan 0.000 0.450 5 Q N -0.556 119.277 119.800 0.055 0.000 2.084 5 Q HA -0.185 4.157 4.340 0.002 0.000 0.202 5 Q C 2.006 178.037 176.000 0.052 0.000 0.978 5 Q CA 1.525 57.353 55.803 0.042 0.000 0.844 5 Q CB -0.249 28.514 28.738 0.042 0.000 0.898 5 Q HN 0.326 nan 8.270 nan 0.000 0.426 6 F N 1.215 121.147 119.950 -0.031 0.000 2.075 6 F HA -0.200 4.329 4.527 0.002 0.000 0.297 6 F C 1.715 177.486 175.800 -0.048 0.000 1.113 6 F CA 1.332 59.307 58.000 -0.043 0.000 1.218 6 F CB -0.227 38.748 39.000 -0.041 0.000 0.984 6 F HN -0.046 nan 8.300 nan 0.000 0.472 7 L N -0.490 120.672 121.223 -0.102 0.000 2.042 7 L HA -0.247 4.094 4.340 0.002 0.000 0.210 7 L C 2.371 179.111 176.870 -0.217 0.000 1.076 7 L CA 1.893 56.614 54.840 -0.198 0.000 0.749 7 L CB -1.236 40.814 42.059 -0.015 0.000 0.893 7 L HN 0.153 nan 8.230 nan 0.000 0.432 8 T N -0.924 113.551 114.554 -0.133 0.000 2.867 8 T HA -0.143 4.208 4.350 0.002 0.000 0.268 8 T C 2.123 176.734 174.700 -0.149 0.000 1.057 8 T CA 1.426 63.460 62.100 -0.111 0.000 1.136 8 T CB -0.163 68.669 68.868 -0.059 0.000 0.874 8 T HN 0.562 nan 8.240 nan 0.000 0.466 9 S N 1.913 117.498 115.700 -0.192 0.000 2.399 9 S HA -0.048 4.423 4.470 0.002 0.000 0.231 9 S C 2.058 176.505 174.600 -0.255 0.000 1.022 9 S CA 0.791 58.875 58.200 -0.194 0.000 0.983 9 S CB -0.861 62.232 63.200 -0.177 0.000 0.803 9 S HN 0.475 nan 8.310 nan 0.000 0.480 10 L N 1.448 122.448 121.223 -0.372 0.000 2.042 10 L HA -0.145 4.196 4.340 0.002 0.000 0.210 10 L C 2.485 179.245 176.870 -0.184 0.000 1.076 10 L CA 1.761 56.398 54.840 -0.339 0.000 0.749 10 L CB -0.835 40.993 42.059 -0.384 0.000 0.893 10 L HN 0.273 nan 8.230 nan 0.000 0.432 11 D N -0.297 120.020 120.400 -0.138 0.000 2.144 11 D HA -0.155 4.487 4.640 0.002 0.000 0.200 11 D C 2.360 178.627 176.300 -0.054 0.000 0.978 11 D CA 1.259 55.215 54.000 -0.073 0.000 0.833 11 D CB -0.076 40.688 40.800 -0.060 0.000 0.961 11 D HN 0.341 nan 8.370 nan 0.000 0.470 12 M N -0.091 119.465 119.600 -0.073 0.000 2.175 12 M HA -0.062 4.419 4.480 0.002 0.000 0.264 12 M C 2.257 178.528 176.300 -0.048 0.000 1.063 12 M CA 0.941 56.210 55.300 -0.052 0.000 1.119 12 M CB -0.110 32.457 32.600 -0.055 0.000 1.377 12 M HN -0.023 nan 8.290 nan 0.000 0.415 13 I N -0.343 120.178 120.570 -0.081 0.000 2.202 13 I HA -0.281 3.890 4.170 0.002 0.000 0.242 13 I C 2.693 178.795 176.117 -0.026 0.000 1.091 13 I CA 1.186 62.434 61.300 -0.087 0.000 1.368 13 I CB -0.466 37.431 38.000 -0.171 0.000 1.058 13 I HN 0.275 nan 8.210 nan 0.000 0.410 14 R N 1.080 121.588 120.500 0.012 0.000 2.103 14 R HA -0.225 4.117 4.340 0.002 0.000 0.242 14 R C 2.460 178.850 176.300 0.150 0.000 1.142 14 R CA 2.140 58.334 56.100 0.157 0.000 0.960 14 R CB -0.296 30.089 30.300 0.142 0.000 0.858 14 R HN 0.484 nan 8.270 nan 0.000 0.439 15 S N -1.147 114.593 115.700 0.068 0.000 2.442 15 S HA -0.044 4.428 4.470 0.002 0.000 0.236 15 S C 1.853 176.491 174.600 0.063 0.000 1.007 15 S CA 0.958 59.192 58.200 0.056 0.000 0.965 15 S CB -0.089 63.124 63.200 0.021 0.000 0.773 15 S HN 0.518 nan 8.310 nan 0.000 0.504 16 G N -0.918 107.917 108.800 0.059 0.000 2.880 16 G HA2 0.117 4.078 3.960 0.002 0.000 0.209 16 G HA3 0.117 4.078 3.960 0.002 0.000 0.209 16 G C 1.064 176.018 174.900 0.090 0.000 1.157 16 G CA 0.670 45.799 45.100 0.050 0.000 0.779 16 G HN 0.615 nan 8.290 nan 0.000 0.539 17 c N -0.863 117.840 118.600 0.172 0.000 2.544 17 c HA 0.499 5.071 4.570 0.002 0.000 0.475 17 c C 3.189 177.575 174.090 0.493 0.000 1.360 17 c CA 0.562 57.075 56.329 0.307 0.000 2.555 17 c CB -0.113 42.531 42.510 0.224 0.000 3.012 17 c HN 0.457 nan 8.230 nan 0.000 0.552 18 A N 2.240 125.347 122.820 0.479 0.000 1.917 18 A HA -0.122 4.199 4.320 0.002 0.000 0.219 18 A C -0.246 177.473 177.584 0.225 0.000 1.182 18 A CA 2.109 54.359 52.037 0.354 0.000 0.633 18 A CB -1.892 17.194 19.000 0.143 0.000 0.819 18 A HN 0.504 nan 8.150 nan 0.000 0.448 19 P HA -0.104 nan 4.420 nan 0.000 0.225 19 P C 0.840 178.112 177.300 -0.046 0.000 1.148 19 P CA 1.094 64.216 63.100 0.036 0.000 0.779 19 P CB -0.041 31.669 31.700 0.017 0.000 0.780 20 K N -1.879 118.437 120.400 -0.140 0.000 2.432 20 K HA 0.070 4.391 4.320 0.002 0.000 0.196 20 K C 0.249 176.388 176.600 -0.769 0.000 1.038 20 K CA 0.564 56.544 56.287 -0.512 0.000 0.986 20 K CB -0.053 31.976 32.500 -0.785 0.000 0.782 20 K HN 0.226 nan 8.250 nan 0.000 0.485 21 F N 0.221 120.210 119.950 0.066 0.000 2.640 21 F HA 0.337 4.866 4.527 0.002 0.000 0.324 21 F C -0.164 175.647 175.800 0.018 0.000 1.077 21 F CA -1.306 56.725 58.000 0.052 0.000 0.965 21 F CB 1.227 40.278 39.000 0.085 0.000 1.351 21 F HN -0.422 nan 8.300 nan 0.000 0.487 22 K N 2.449 122.983 120.400 0.223 0.000 2.334 22 K HA 0.678 5.000 4.320 0.002 0.000 0.265 22 K C -1.823 174.825 176.600 0.081 0.000 1.039 22 K CA -0.144 56.207 56.287 0.106 0.000 0.920 22 K CB 0.366 32.909 32.500 0.072 0.000 1.160 22 K HN 0.611 nan 8.250 nan 0.000 0.451 23 L N 3.438 124.683 121.223 0.035 0.000 2.388 23 L HA 0.498 4.839 4.340 0.002 0.000 0.264 23 L C -0.547 176.298 176.870 -0.041 0.000 0.998 23 L CA -1.143 53.682 54.840 -0.026 0.000 0.817 23 L CB 2.275 44.274 42.059 -0.100 0.000 1.338 23 L HN 0.441 nan 8.230 nan 0.000 0.414 24 K N 0.465 120.834 120.400 -0.052 0.000 2.201 24 K HA 0.302 4.623 4.320 0.002 0.000 0.278 24 K C 0.509 177.062 176.600 -0.078 0.000 1.027 24 K CA -0.486 55.767 56.287 -0.057 0.000 0.909 24 K CB 1.846 34.312 32.500 -0.056 0.000 1.062 24 K HN 0.564 nan 8.250 nan 0.000 0.465 25 T N 1.944 116.456 114.554 -0.070 0.000 2.699 25 T HA -0.190 4.161 4.350 0.002 0.000 0.268 25 T C 1.670 176.317 174.700 -0.089 0.000 1.036 25 T CA 1.707 63.763 62.100 -0.073 0.000 1.147 25 T CB -0.071 68.764 68.868 -0.055 0.000 0.862 25 T HN 0.710 nan 8.240 nan 0.000 0.446 26 E N 1.734 121.871 120.200 -0.105 0.000 2.118 26 E HA -0.213 4.139 4.350 0.002 0.000 0.195 26 E C 1.382 177.853 176.600 -0.215 0.000 0.992 26 E CA 1.472 57.783 56.400 -0.148 0.000 0.804 26 E CB -0.465 29.139 29.700 -0.159 0.000 0.741 26 E HN 0.401 nan 8.360 nan 0.000 0.458 27 D N 1.166 121.447 120.400 -0.199 0.000 2.123 27 D HA -0.005 4.636 4.640 0.002 0.000 0.200 27 D C 2.329 178.599 176.300 -0.051 0.000 0.976 27 D CA 0.720 54.607 54.000 -0.187 0.000 0.831 27 D CB -0.247 40.560 40.800 0.012 0.000 0.974 27 D HN 0.198 nan 8.370 nan 0.000 0.469 28 L N 0.774 121.952 121.223 -0.075 0.000 2.056 28 L HA -0.154 4.187 4.340 0.002 0.000 0.207 28 L C 1.883 178.746 176.870 -0.011 0.000 1.078 28 L CA 0.964 55.772 54.840 -0.055 0.000 0.749 28 L CB -0.308 41.686 42.059 -0.109 0.000 0.901 28 L HN -0.076 nan 8.230 nan 0.000 0.433 29 D N 0.136 120.510 120.400 -0.042 0.000 2.123 29 D HA -0.161 4.480 4.640 0.002 0.000 0.196 29 D C 2.350 178.646 176.300 -0.007 0.000 0.992 29 D CA 1.173 55.157 54.000 -0.026 0.000 0.833 29 D CB -0.103 40.667 40.800 -0.050 0.000 0.954 29 D HN 0.262 nan 8.370 nan 0.000 0.455 30 R N 0.112 120.584 120.500 -0.046 0.000 2.066 30 R HA 0.008 4.349 4.340 0.002 0.000 0.232 30 R C 2.578 178.926 176.300 0.080 0.000 1.131 30 R CA 0.611 56.709 56.100 -0.003 0.000 0.955 30 R CB -0.383 29.838 30.300 -0.131 0.000 0.851 30 R HN 0.227 nan 8.270 nan 0.000 0.432 31 L N 0.340 121.583 121.223 0.034 0.000 2.083 31 L HA -0.150 4.191 4.340 0.002 0.000 0.209 31 L C 2.608 179.600 176.870 0.204 0.000 1.083 31 L CA 1.069 55.868 54.840 -0.068 0.000 0.752 31 L CB -0.428 41.516 42.059 -0.191 0.000 0.899 31 L HN 0.095 nan 8.230 nan 0.000 0.433 32 R N 1.117 121.717 120.500 0.166 0.000 2.127 32 R HA -0.133 4.208 4.340 0.002 0.000 0.238 32 R C 1.627 178.012 176.300 0.140 0.000 1.134 32 R CA 1.723 57.912 56.100 0.148 0.000 0.975 32 R CB -0.548 29.797 30.300 0.077 0.000 0.865 32 R HN 0.394 nan 8.270 nan 0.000 0.447 33 V N -3.056 116.949 119.914 0.153 0.000 3.342 33 V HA 0.464 4.585 4.120 0.002 0.000 0.322 33 V C 0.912 177.162 176.094 0.260 0.000 1.370 33 V CA 0.228 62.626 62.300 0.164 0.000 1.170 33 V CB -0.177 31.716 31.823 0.117 0.000 1.101 33 V HN 0.360 nan 8.190 nan 0.000 0.442 34 G N 0.825 109.857 108.800 0.386 0.000 2.147 34 G HA2 -0.277 3.684 3.960 0.002 0.000 0.244 34 G HA3 -0.277 3.684 3.960 0.002 0.000 0.244 34 G C -0.074 175.163 174.900 0.561 0.000 1.005 34 G CA 0.446 45.928 45.100 0.636 0.000 0.713 34 G HN 0.761 nan 8.290 nan 0.000 0.515 35 D N -0.325 120.316 120.400 0.401 0.000 2.456 35 D HA 0.507 5.148 4.640 0.002 0.000 0.219 35 D C 0.507 177.033 176.300 0.378 0.000 1.126 35 D CA -0.964 53.240 54.000 0.339 0.000 0.890 35 D CB -0.257 40.677 40.800 0.224 0.000 1.025 35 D HN 0.026 nan 8.370 nan 0.000 0.511 36 F N 1.668 121.701 119.950 0.138 0.000 2.639 36 F HA 0.219 4.747 4.527 0.002 0.000 0.300 36 F C 1.064 176.844 175.800 -0.034 0.000 1.109 36 F CA -0.491 57.502 58.000 -0.011 0.000 1.335 36 F CB -0.016 38.879 39.000 -0.175 0.000 1.014 36 F HN 0.235 nan 8.300 nan 0.000 0.537 37 N N 2.081 120.950 118.700 0.280 0.000 3.259 37 N HA 0.129 4.870 4.740 0.002 0.000 0.308 37 N C -0.786 174.910 175.510 0.311 0.000 1.334 37 N CA 0.314 53.496 53.050 0.219 0.000 1.202 37 N CB -0.317 38.280 38.487 0.182 0.000 1.485 37 N HN 0.279 nan 8.380 nan 0.000 0.549 38 F N -2.097 117.895 119.950 0.070 0.000 2.678 38 F HA 0.567 5.095 4.527 0.002 0.000 0.308 38 F C -3.077 172.734 175.800 0.020 0.000 1.118 38 F CA -2.518 55.499 58.000 0.028 0.000 0.959 38 F CB 0.504 39.504 39.000 -0.000 0.000 1.305 38 F HN -0.205 nan 8.300 nan 0.000 0.443 39 P HA 0.293 nan 4.420 nan 0.000 0.271 39 P C -2.615 174.586 177.300 -0.165 0.000 1.226 39 P CA -0.724 62.326 63.100 -0.085 0.000 0.765 39 P CB 0.393 32.090 31.700 -0.004 0.000 0.835 40 P HA 0.146 nan 4.420 nan 0.000 0.286 40 P C -0.342 176.795 177.300 -0.270 0.000 1.261 40 P CA -0.434 62.412 63.100 -0.424 0.000 0.821 40 P CB 1.061 32.222 31.700 -0.898 0.000 1.013 41 S N 0.767 116.365 115.700 -0.169 0.000 2.614 41 S HA 0.039 4.510 4.470 0.002 0.000 0.265 41 S C 1.396 175.900 174.600 -0.160 0.000 1.303 41 S CA -0.361 57.767 58.200 -0.121 0.000 1.000 41 S CB 0.810 63.976 63.200 -0.057 0.000 0.935 41 S HN 0.619 nan 8.310 nan 0.000 0.551 42 Q N 0.439 120.179 119.800 -0.101 0.000 2.096 42 Q HA -0.220 4.122 4.340 0.002 0.000 0.204 42 Q C 1.125 177.077 176.000 -0.080 0.000 0.982 42 Q CA 2.259 58.011 55.803 -0.086 0.000 0.850 42 Q CB -0.436 28.287 28.738 -0.024 0.000 0.901 42 Q HN 0.895 nan 8.270 nan 0.000 0.422 43 D N 0.094 120.472 120.400 -0.037 0.000 2.123 43 D HA -0.180 4.461 4.640 0.002 0.000 0.196 43 D C 1.722 177.881 176.300 -0.235 0.000 0.992 43 D CA 1.027 55.008 54.000 -0.032 0.000 0.833 43 D CB -0.058 40.800 40.800 0.096 0.000 0.954 43 D HN 0.178 nan 8.370 nan 0.000 0.455 44 L N 0.064 121.191 121.223 -0.160 0.000 2.083 44 L HA -0.089 4.253 4.340 0.002 0.000 0.209 44 L C 1.937 178.735 176.870 -0.119 0.000 1.083 44 L CA 1.494 56.252 54.840 -0.138 0.000 0.752 44 L CB -0.278 41.709 42.059 -0.120 0.000 0.899 44 L HN 0.113 nan 8.230 nan 0.000 0.433 45 M N -2.248 117.228 119.600 -0.207 0.000 2.132 45 M HA -0.245 4.236 4.480 0.002 0.000 0.263 45 M C 2.359 178.605 176.300 -0.090 0.000 1.065 45 M CA 1.664 56.882 55.300 -0.136 0.000 1.122 45 M CB -0.780 31.690 32.600 -0.217 0.000 1.365 45 M HN 0.338 nan 8.290 nan 0.000 0.411 46 c N -0.640 117.843 118.600 -0.195 0.000 2.432 46 c HA -0.160 4.412 4.570 0.002 0.000 0.280 46 c C 2.661 176.459 174.090 -0.486 0.000 1.353 46 c CA 0.326 56.521 56.329 -0.223 0.000 1.766 46 c CB -1.247 41.233 42.510 -0.051 0.000 1.924 46 c HN 0.547 nan 8.230 nan 0.000 0.509 47 Y N 2.845 122.579 120.300 -0.943 0.000 2.165 47 Y HA -0.246 4.305 4.550 0.002 0.000 0.286 47 Y C 2.733 178.620 175.900 -0.021 0.000 1.155 47 Y CA 2.369 60.114 58.100 -0.592 0.000 1.164 47 Y CB -0.716 37.486 38.460 -0.431 0.000 0.978 47 Y HN 0.441 nan 8.280 nan 0.000 0.513 48 T N -1.634 112.921 114.554 0.002 0.000 2.833 48 T HA -0.229 4.122 4.350 0.002 0.000 0.269 48 T C 1.966 176.763 174.700 0.162 0.000 1.054 48 T CA 1.643 63.835 62.100 0.154 0.000 1.135 48 T CB -0.511 68.397 68.868 0.066 0.000 0.869 48 T HN 0.448 nan 8.240 nan 0.000 0.466 49 K N 0.087 120.530 120.400 0.072 0.000 2.026 49 K HA -0.106 4.215 4.320 0.002 0.000 0.208 49 K C 2.690 179.341 176.600 0.084 0.000 1.048 49 K CA 1.400 57.743 56.287 0.095 0.000 0.929 49 K CB -0.814 31.738 32.500 0.087 0.000 0.713 49 K HN 0.465 nan 8.250 nan 0.000 0.439 50 c N 0.552 119.195 118.600 0.070 0.000 2.413 50 c HA -0.087 4.484 4.570 0.002 0.000 0.276 50 c C 2.500 176.585 174.090 -0.008 0.000 1.248 50 c CA 1.010 57.394 56.329 0.092 0.000 1.742 50 c CB -0.753 41.901 42.510 0.240 0.000 2.017 50 c HN 0.411 nan 8.230 nan 0.000 0.481 51 V N 0.748 120.597 119.914 -0.109 0.000 2.343 51 V HA -0.153 3.968 4.120 0.002 0.000 0.247 51 V C 2.690 178.732 176.094 -0.086 0.000 1.051 51 V CA 2.517 64.714 62.300 -0.172 0.000 1.036 51 V CB -0.720 30.917 31.823 -0.309 0.000 0.654 51 V HN 0.640 nan 8.190 nan 0.000 0.451 52 S N -0.257 115.472 115.700 0.049 0.000 2.406 52 S HA -0.011 4.460 4.470 0.002 0.000 0.228 52 S C 1.888 176.517 174.600 0.049 0.000 1.020 52 S CA 1.080 59.332 58.200 0.086 0.000 0.965 52 S CB -0.240 63.084 63.200 0.206 0.000 0.798 52 S HN 0.442 nan 8.310 nan 0.000 0.488 53 L N 1.003 122.252 121.223 0.044 0.000 2.046 53 L HA -0.097 4.245 4.340 0.002 0.000 0.208 53 L C 2.579 179.451 176.870 0.003 0.000 1.077 53 L CA 1.257 56.114 54.840 0.029 0.000 0.747 53 L CB -0.403 41.681 42.059 0.040 0.000 0.896 53 L HN 0.376 nan 8.230 nan 0.000 0.432 54 M N -0.468 119.125 119.600 -0.013 0.000 2.159 54 M HA -0.202 4.280 4.480 0.002 0.000 0.263 54 M C 2.195 178.472 176.300 -0.039 0.000 1.063 54 M CA 1.997 57.279 55.300 -0.030 0.000 1.110 54 M CB -0.088 32.483 32.600 -0.049 0.000 1.374 54 M HN 0.270 nan 8.290 nan 0.000 0.411 55 A N -0.408 122.384 122.820 -0.045 0.000 2.119 55 A HA 0.180 4.501 4.320 0.002 0.000 0.217 55 A C 1.696 179.267 177.584 -0.021 0.000 1.153 55 A CA 1.137 53.151 52.037 -0.038 0.000 0.692 55 A CB -1.001 17.968 19.000 -0.051 0.000 0.799 55 A HN 0.816 nan 8.150 nan 0.000 0.458 56 G N -1.415 107.375 108.800 -0.016 0.000 2.148 56 G HA2 -0.319 3.642 3.960 0.002 0.000 0.254 56 G HA3 -0.319 3.642 3.960 0.002 0.000 0.254 56 G C 0.900 175.783 174.900 -0.028 0.000 0.981 56 G CA 1.481 46.566 45.100 -0.024 0.000 0.670 56 G HN 1.291 nan 8.290 nan 0.000 0.528 57 T N -2.779 111.776 114.554 0.002 0.000 3.081 57 T HA 0.467 4.819 4.350 0.002 0.000 0.255 57 T C 1.012 175.698 174.700 -0.024 0.000 1.113 57 T CA 1.144 63.234 62.100 -0.016 0.000 1.082 57 T CB 0.393 69.344 68.868 0.138 0.000 0.939 57 T HN 1.739 nan 8.240 nan 0.000 0.506 58 V N 0.022 119.958 119.914 0.036 0.000 3.102 58 V HA 0.805 4.926 4.120 0.002 0.000 0.312 58 V C -1.029 175.071 176.094 0.009 0.000 1.135 58 V CA -1.529 60.795 62.300 0.041 0.000 1.022 58 V CB 1.907 33.802 31.823 0.120 0.000 1.056 58 V HN 0.403 nan 8.190 nan 0.000 0.436 59 N N 1.047 119.746 118.700 -0.001 0.000 2.538 59 N HA 0.399 5.140 4.740 0.002 0.000 0.292 59 N C 0.315 175.842 175.510 0.028 0.000 1.262 59 N CA -0.660 52.394 53.050 0.006 0.000 0.976 59 N CB 0.537 39.021 38.487 -0.005 0.000 1.161 59 N HN 0.709 nan 8.380 nan 0.000 0.598 60 K N -0.671 119.746 120.400 0.030 0.000 2.439 60 K HA 0.057 4.379 4.320 0.002 0.000 0.197 60 K C 0.677 177.308 176.600 0.051 0.000 1.041 60 K CA 0.719 57.032 56.287 0.043 0.000 0.970 60 K CB -0.007 32.516 32.500 0.038 0.000 0.773 60 K HN 0.468 nan 8.250 nan 0.000 0.479 61 K N -0.300 120.128 120.400 0.046 0.000 2.444 61 K HA 0.030 4.352 4.320 0.002 0.000 0.193 61 K C 0.732 177.376 176.600 0.072 0.000 1.024 61 K CA 0.473 56.795 56.287 0.059 0.000 1.077 61 K CB 0.573 33.107 32.500 0.056 0.000 0.833 61 K HN 0.283 nan 8.250 nan 0.000 0.517 62 G N 2.130 110.969 108.800 0.064 0.000 2.143 62 G HA2 -0.283 3.678 3.960 0.002 0.000 0.248 62 G HA3 -0.283 3.678 3.960 0.002 0.000 0.248 62 G C -0.489 174.440 174.900 0.049 0.000 0.991 62 G CA -0.050 45.097 45.100 0.079 0.000 0.689 62 G HN 0.409 nan 8.290 nan 0.000 0.522 63 E N -0.300 119.884 120.200 -0.027 0.000 2.223 63 E HA 0.437 4.788 4.350 0.002 0.000 0.282 63 E C -0.116 176.321 176.600 -0.272 0.000 1.046 63 E CA -0.820 55.427 56.400 -0.256 0.000 0.857 63 E CB 0.800 30.415 29.700 -0.142 0.000 1.055 63 E HN 0.249 nan 8.360 nan 0.000 0.409 64 F N 3.905 123.458 119.950 -0.663 0.000 2.456 64 F HA 0.138 4.666 4.527 0.002 0.000 0.358 64 F C 0.187 175.888 175.800 -0.164 0.000 1.095 64 F CA -0.541 57.315 58.000 -0.239 0.000 1.216 64 F CB 0.563 39.543 39.000 -0.034 0.000 1.125 64 F HN 0.277 nan 8.300 nan 0.000 0.549 65 N N 5.047 123.347 118.700 -0.667 0.000 2.707 65 N HA 0.324 5.065 4.740 0.002 0.000 0.235 65 N C 0.365 175.488 175.510 -0.645 0.000 1.028 65 N CA 0.237 53.010 53.050 -0.462 0.000 0.906 65 N CB 1.220 39.544 38.487 -0.272 0.000 1.131 65 N HN 0.784 nan 8.380 nan 0.000 0.509 66 A N 5.417 127.966 122.820 -0.453 0.000 1.858 66 A HA 0.013 4.335 4.320 0.002 0.000 0.216 66 A C -0.571 176.943 177.584 -0.117 0.000 1.190 66 A CA 1.263 53.160 52.037 -0.233 0.000 0.617 66 A CB -1.160 17.879 19.000 0.066 0.000 0.827 66 A HN 0.521 nan 8.150 nan 0.000 0.443 67 P HA -0.189 nan 4.420 nan 0.000 0.216 67 P C 1.539 178.804 177.300 -0.059 0.000 1.153 67 P CA 1.905 64.979 63.100 -0.044 0.000 0.858 67 P CB -0.026 31.655 31.700 -0.032 0.000 0.789 68 K N -0.240 120.098 120.400 -0.103 0.000 2.097 68 K HA -0.066 4.255 4.320 0.002 0.000 0.205 68 K C 1.986 178.539 176.600 -0.078 0.000 1.050 68 K CA 1.419 57.652 56.287 -0.090 0.000 0.938 68 K CB -0.788 31.646 32.500 -0.111 0.000 0.718 68 K HN -0.069 nan 8.250 nan 0.000 0.442 69 A N 1.128 123.867 122.820 -0.134 0.000 1.902 69 A HA -0.109 4.213 4.320 0.002 0.000 0.217 69 A C 2.114 179.728 177.584 0.050 0.000 1.181 69 A CA 1.425 53.438 52.037 -0.041 0.000 0.623 69 A CB -0.662 18.306 19.000 -0.054 0.000 0.818 69 A HN 0.342 nan 8.150 nan 0.000 0.443 70 L N -0.944 120.304 121.223 0.041 0.000 2.093 70 L HA -0.174 4.168 4.340 0.002 0.000 0.208 70 L C 3.033 179.935 176.870 0.053 0.000 1.085 70 L CA 1.014 55.892 54.840 0.063 0.000 0.755 70 L CB -0.482 41.608 42.059 0.051 0.000 0.904 70 L HN 0.442 nan 8.230 nan 0.000 0.435 71 A N -1.073 121.767 122.820 0.034 0.000 2.014 71 A HA -0.156 4.166 4.320 0.002 0.000 0.218 71 A C 2.186 179.820 177.584 0.083 0.000 1.163 71 A CA 1.026 53.089 52.037 0.045 0.000 0.652 71 A CB -0.187 18.824 19.000 0.018 0.000 0.808 71 A HN 0.344 nan 8.150 nan 0.000 0.449 72 Q N -0.393 119.450 119.800 0.072 0.000 2.389 72 Q HA 0.131 4.472 4.340 0.002 0.000 0.204 72 Q C 1.974 178.064 176.000 0.151 0.000 0.944 72 Q CA 0.345 56.214 55.803 0.110 0.000 0.908 72 Q CB -0.334 28.430 28.738 0.044 0.000 1.002 72 Q HN 0.723 nan 8.270 nan 0.000 0.493 73 L N 0.933 122.219 121.223 0.106 0.000 2.034 73 L HA -0.233 4.108 4.340 0.002 0.000 0.217 73 L C -0.581 176.317 176.870 0.046 0.000 1.077 73 L CA 1.686 56.575 54.840 0.081 0.000 0.769 73 L CB -1.865 40.237 42.059 0.073 0.000 0.890 73 L HN 0.146 nan 8.230 nan 0.000 0.435 74 P HA -0.157 nan 4.420 nan 0.000 0.221 74 P C 1.049 178.218 177.300 -0.218 0.000 1.145 74 P CA 1.398 64.427 63.100 -0.119 0.000 0.795 74 P CB -0.113 31.474 31.700 -0.188 0.000 0.775 75 H N -2.322 116.755 119.070 0.012 0.000 2.551 75 H HA 0.266 4.824 4.556 0.003 0.000 0.271 75 H C 1.557 176.899 175.328 0.024 0.000 0.984 75 H CA 0.455 56.511 56.048 0.014 0.000 1.164 75 H CB 0.382 30.147 29.762 0.005 0.000 1.437 75 H HN 0.218 nan 8.280 nan 0.000 0.550 76 L N 0.020 121.310 121.223 0.112 0.000 2.600 76 L HA 0.125 4.467 4.340 0.002 0.000 0.213 76 L C 0.576 177.529 176.870 0.138 0.000 1.045 76 L CA 0.068 54.971 54.840 0.106 0.000 0.863 76 L CB 0.899 43.003 42.059 0.076 0.000 1.189 76 L HN -0.022 nan 8.230 nan 0.000 0.484 77 V N -3.591 116.332 119.914 0.015 0.000 3.040 77 V HA 0.669 4.791 4.120 0.002 0.000 0.312 77 V C -2.805 173.185 176.094 -0.173 0.000 1.115 77 V CA -2.179 60.008 62.300 -0.189 0.000 0.998 77 V CB 1.827 33.499 31.823 -0.251 0.000 1.042 77 V HN -0.156 nan 8.190 nan 0.000 0.433 78 P HA 0.391 nan 4.420 nan 0.000 0.276 78 P C -2.447 174.775 177.300 -0.128 0.000 1.252 78 P CA -1.707 61.302 63.100 -0.151 0.000 0.802 78 P CB 0.500 32.113 31.700 -0.145 0.000 1.035 79 P HA -0.207 nan 4.420 nan 0.000 0.216 79 P C 1.263 178.528 177.300 -0.058 0.000 1.154 79 P CA 1.728 64.793 63.100 -0.058 0.000 0.865 79 P CB -0.103 31.572 31.700 -0.042 0.000 0.789 80 E N -1.535 118.625 120.200 -0.066 0.000 2.209 80 E HA -0.132 4.219 4.350 0.002 0.000 0.196 80 E C 1.586 178.146 176.600 -0.065 0.000 0.993 80 E CA 1.270 57.636 56.400 -0.057 0.000 0.819 80 E CB -0.587 29.079 29.700 -0.056 0.000 0.745 80 E HN 0.339 nan 8.360 nan 0.000 0.477 81 M N -0.950 118.585 119.600 -0.108 0.000 2.313 81 M HA 0.185 4.666 4.480 0.002 0.000 0.273 81 M C 1.116 177.389 176.300 -0.045 0.000 1.049 81 M CA -0.165 55.077 55.300 -0.096 0.000 1.004 81 M CB 0.466 32.933 32.600 -0.222 0.000 1.461 81 M HN 0.070 nan 8.290 nan 0.000 0.514 82 M N 0.461 120.037 119.600 -0.040 0.000 2.086 82 M HA -0.175 4.306 4.480 0.002 0.000 0.261 82 M C 2.029 178.343 176.300 0.023 0.000 1.067 82 M CA 1.945 57.241 55.300 -0.006 0.000 1.116 82 M CB -0.896 31.696 32.600 -0.013 0.000 1.348 82 M HN 0.243 nan 8.290 nan 0.000 0.407 83 E N 0.513 120.722 120.200 0.015 0.000 2.072 83 E HA -0.156 4.195 4.350 0.002 0.000 0.191 83 E C 2.007 178.628 176.600 0.034 0.000 0.985 83 E CA 1.301 57.714 56.400 0.022 0.000 0.801 83 E CB -0.358 29.349 29.700 0.011 0.000 0.750 83 E HN 0.421 nan 8.360 nan 0.000 0.452 84 M N -0.315 119.309 119.600 0.041 0.000 2.117 84 M HA -0.175 4.306 4.480 0.002 0.000 0.262 84 M C 1.889 178.250 176.300 0.102 0.000 1.065 84 M CA 1.890 57.226 55.300 0.060 0.000 1.114 84 M CB -0.058 32.587 32.600 0.075 0.000 1.361 84 M HN 0.070 nan 8.290 nan 0.000 0.408 85 S N 0.431 116.212 115.700 0.134 0.000 2.368 85 S HA -0.071 4.400 4.470 0.002 0.000 0.224 85 S C 1.780 176.499 174.600 0.198 0.000 1.029 85 S CA 1.103 59.443 58.200 0.232 0.000 0.988 85 S CB -0.354 62.967 63.200 0.202 0.000 0.838 85 S HN 0.539 nan 8.310 nan 0.000 0.462 86 R N 1.254 121.825 120.500 0.117 0.000 2.091 86 R HA -0.085 4.257 4.340 0.002 0.000 0.238 86 R C 2.448 178.777 176.300 0.049 0.000 1.136 86 R CA 1.413 57.567 56.100 0.089 0.000 0.959 86 R CB -0.244 30.090 30.300 0.057 0.000 0.856 86 R HN 0.346 nan 8.270 nan 0.000 0.437 87 K N 0.315 120.729 120.400 0.023 0.000 2.057 87 K HA -0.089 4.232 4.320 0.002 0.000 0.207 87 K C 1.955 178.499 176.600 -0.094 0.000 1.049 87 K CA 1.726 57.999 56.287 -0.024 0.000 0.931 87 K CB 0.072 32.560 32.500 -0.020 0.000 0.714 87 K HN -0.001 nan 8.250 nan 0.000 0.440 88 S N 0.320 115.948 115.700 -0.120 0.000 2.387 88 S HA -0.078 4.393 4.470 0.002 0.000 0.226 88 S C 1.897 176.126 174.600 -0.620 0.000 1.026 88 S CA 0.994 58.959 58.200 -0.392 0.000 0.972 88 S CB -0.053 62.918 63.200 -0.381 0.000 0.814 88 S HN 0.123 nan 8.310 nan 0.000 0.477 89 V N 2.295 122.069 119.914 -0.233 0.000 2.255 89 V HA -0.181 3.941 4.120 0.002 0.000 0.247 89 V C 2.583 178.665 176.094 -0.020 0.000 1.051 89 V CA 1.693 64.002 62.300 0.015 0.000 1.018 89 V CB -0.542 31.460 31.823 0.298 0.000 0.641 89 V HN 0.387 nan 8.190 nan 0.000 0.445 90 E N 0.098 120.280 120.200 -0.030 0.000 2.110 90 E HA -0.143 4.208 4.350 0.002 0.000 0.193 90 E C 2.288 178.837 176.600 -0.085 0.000 0.988 90 E CA 1.498 57.883 56.400 -0.025 0.000 0.804 90 E CB -0.512 29.177 29.700 -0.017 0.000 0.745 90 E HN 0.588 nan 8.360 nan 0.000 0.458 91 A N -0.117 122.605 122.820 -0.164 0.000 2.014 91 A HA -0.103 4.218 4.320 0.002 0.000 0.218 91 A C 2.119 179.569 177.584 -0.223 0.000 1.163 91 A CA 0.960 52.889 52.037 -0.181 0.000 0.652 91 A CB -0.137 18.739 19.000 -0.207 0.000 0.808 91 A HN 0.310 nan 8.150 nan 0.000 0.449 92 c N -0.529 117.870 118.600 -0.334 0.000 3.104 92 c HA 0.200 4.771 4.570 0.002 0.000 0.284 92 c C 2.302 176.234 174.090 -0.264 0.000 1.326 92 c CA -0.097 55.996 56.329 -0.392 0.000 1.725 92 c CB -1.113 40.951 42.510 -0.743 0.000 2.156 92 c HN 0.792 nan 8.230 nan 0.000 0.638 93 R N 1.006 121.467 120.500 -0.065 0.000 2.148 93 R HA -0.054 4.287 4.340 0.002 0.000 0.227 93 R C 0.425 176.869 176.300 0.240 0.000 1.103 93 R CA 1.601 57.835 56.100 0.223 0.000 0.983 93 R CB -0.311 30.142 30.300 0.255 0.000 0.874 93 R HN 0.328 nan 8.270 nan 0.000 0.451 94 D N 0.146 120.575 120.400 0.047 0.000 2.398 94 D HA 0.061 4.703 4.640 0.002 0.000 0.210 94 D C 0.905 177.124 176.300 -0.135 0.000 1.094 94 D CA 0.283 54.244 54.000 -0.064 0.000 0.839 94 D CB 0.619 41.375 40.800 -0.074 0.000 0.963 94 D HN 0.142 nan 8.370 nan 0.000 0.506 95 T N 0.369 114.898 114.554 -0.042 0.000 2.699 95 T HA -0.224 4.128 4.350 0.002 0.000 0.268 95 T C 1.747 176.517 174.700 0.117 0.000 1.036 95 T CA 1.777 63.888 62.100 0.018 0.000 1.147 95 T CB -0.423 68.445 68.868 -0.000 0.000 0.862 95 T HN 0.551 nan 8.240 nan 0.000 0.446 96 H N 1.241 120.397 119.070 0.143 0.000 2.489 96 H HA 0.099 4.657 4.556 0.002 0.000 0.295 96 H C 1.853 177.286 175.328 0.175 0.000 1.082 96 H CA 1.124 57.297 56.048 0.210 0.000 1.295 96 H CB -0.307 29.569 29.762 0.190 0.000 1.380 96 H HN 0.258 nan 8.280 nan 0.000 0.548 97 K N 0.160 120.297 120.400 -0.439 0.000 2.442 97 K HA -0.119 4.202 4.320 0.002 0.000 0.198 97 K C 1.902 178.390 176.600 -0.188 0.000 1.042 97 K CA 1.009 57.125 56.287 -0.286 0.000 0.958 97 K CB 0.054 32.358 32.500 -0.326 0.000 0.766 97 K HN 0.508 nan 8.250 nan 0.000 0.474 98 Q N -0.127 119.517 119.800 -0.259 0.000 2.425 98 Q HA 0.048 4.389 4.340 0.002 0.000 0.204 98 Q C -0.662 174.806 176.000 -0.887 0.000 0.933 98 Q CA 0.314 55.768 55.803 -0.582 0.000 0.939 98 Q CB 0.396 28.660 28.738 -0.790 0.000 1.044 98 Q HN 0.058 nan 8.270 nan 0.000 0.513 99 F N -1.154 118.803 119.950 0.012 0.000 2.577 99 F HA 0.398 4.926 4.527 0.002 0.000 0.318 99 F C 0.692 176.522 175.800 0.050 0.000 1.065 99 F CA -0.930 57.090 58.000 0.034 0.000 0.929 99 F CB 1.657 40.687 39.000 0.049 0.000 1.237 99 F HN -0.310 nan 8.300 nan 0.000 0.468 100 K N -0.443 120.083 120.400 0.209 0.000 2.313 100 K HA 0.082 4.403 4.320 0.002 0.000 0.197 100 K C 0.299 176.984 176.600 0.142 0.000 1.061 100 K CA 0.132 56.503 56.287 0.141 0.000 0.980 100 K CB 0.529 33.082 32.500 0.089 0.000 0.888 100 K HN 0.437 nan 8.250 nan 0.000 0.502 101 E N 2.115 122.404 120.200 0.149 0.000 2.313 101 E HA 0.021 4.373 4.350 0.002 0.000 0.276 101 E C 0.673 177.337 176.600 0.108 0.000 1.031 101 E CA 0.052 56.517 56.400 0.108 0.000 0.857 101 E CB 1.511 31.261 29.700 0.083 0.000 1.040 101 E HN 0.138 nan 8.360 nan 0.000 0.408 102 S N 3.086 118.841 115.700 0.092 0.000 2.356 102 S HA -0.181 4.290 4.470 0.002 0.000 0.223 102 S C 1.985 176.634 174.600 0.081 0.000 1.032 102 S CA 1.346 59.602 58.200 0.093 0.000 1.005 102 S CB -0.577 62.673 63.200 0.083 0.000 0.867 102 S HN 0.684 nan 8.310 nan 0.000 0.449 103 c N 1.823 120.460 118.600 0.063 0.000 2.429 103 c HA 0.038 4.609 4.570 0.002 0.000 0.277 103 c C 2.869 176.974 174.090 0.025 0.000 1.262 103 c CA 1.055 57.410 56.329 0.043 0.000 1.733 103 c CB -1.456 41.066 42.510 0.021 0.000 2.010 103 c HN 0.821 nan 8.230 nan 0.000 0.483 104 E N 0.919 121.115 120.200 -0.006 0.000 2.077 104 E HA -0.195 4.156 4.350 0.002 0.000 0.193 104 E C 2.289 178.811 176.600 -0.131 0.000 0.989 104 E CA 1.309 57.656 56.400 -0.088 0.000 0.800 104 E CB -0.158 29.480 29.700 -0.104 0.000 0.746 104 E HN 0.495 nan 8.360 nan 0.000 0.452 105 R N -0.269 120.240 120.500 0.015 0.000 2.096 105 R HA -0.151 4.191 4.340 0.002 0.000 0.240 105 R C 2.415 178.755 176.300 0.067 0.000 1.139 105 R CA 1.717 57.886 56.100 0.114 0.000 0.952 105 R CB -0.437 29.994 30.300 0.218 0.000 0.854 105 R HN 0.142 nan 8.270 nan 0.000 0.436 106 V N -0.153 119.802 119.914 0.068 0.000 2.323 106 V HA -0.252 3.869 4.120 0.002 0.000 0.244 106 V C 1.916 177.996 176.094 -0.024 0.000 1.041 106 V CA 1.689 64.027 62.300 0.064 0.000 1.025 106 V CB -0.662 31.223 31.823 0.103 0.000 0.656 106 V HN 0.312 nan 8.190 nan 0.000 0.451 107 Y N 1.166 121.389 120.300 -0.128 0.000 2.128 107 Y HA -0.272 4.279 4.550 0.002 0.000 0.284 107 Y C 2.721 178.486 175.900 -0.225 0.000 1.154 107 Y CA 1.977 59.971 58.100 -0.176 0.000 1.149 107 Y CB -0.195 38.159 38.460 -0.178 0.000 0.976 107 Y HN 0.202 nan 8.280 nan 0.000 0.505 108 Q N -0.547 119.089 119.800 -0.274 0.000 2.167 108 Q HA -0.131 4.210 4.340 0.002 0.000 0.202 108 Q C 2.197 178.010 176.000 -0.312 0.000 0.970 108 Q CA 1.908 57.490 55.803 -0.368 0.000 0.855 108 Q CB -0.686 27.728 28.738 -0.541 0.000 0.911 108 Q HN 0.516 nan 8.270 nan 0.000 0.438 109 T N 1.401 115.828 114.554 -0.212 0.000 2.708 109 T HA -0.095 4.256 4.350 0.002 0.000 0.266 109 T C 1.921 176.508 174.700 -0.189 0.000 1.037 109 T CA 1.431 63.423 62.100 -0.178 0.000 1.146 109 T CB -0.243 68.549 68.868 -0.127 0.000 0.865 109 T HN 0.408 nan 8.240 nan 0.000 0.435 110 A N 1.666 124.279 122.820 -0.346 0.000 1.902 110 A HA -0.140 4.181 4.320 0.002 0.000 0.217 110 A C 2.228 179.192 177.584 -1.033 0.000 1.181 110 A CA 2.006 53.686 52.037 -0.594 0.000 0.623 110 A CB -0.567 17.853 19.000 -0.967 0.000 0.818 110 A HN 0.491 nan 8.150 nan 0.000 0.443 111 K N -0.604 119.116 120.400 -1.133 0.000 2.057 111 K HA -0.196 4.125 4.320 0.002 0.000 0.207 111 K C 2.155 178.343 176.600 -0.687 0.000 1.049 111 K CA 1.599 57.215 56.287 -1.118 0.000 0.931 111 K CB -0.539 31.498 32.500 -0.770 0.000 0.714 111 K HN 0.527 nan 8.250 nan 0.000 0.440 112 c N 0.536 118.845 118.600 -0.486 0.000 2.413 112 c HA -0.110 4.462 4.570 0.002 0.000 0.276 112 c C 2.336 176.159 174.090 -0.444 0.000 1.248 112 c CA 0.684 56.785 56.329 -0.381 0.000 1.742 112 c CB -1.320 40.999 42.510 -0.319 0.000 2.017 112 c HN 0.571 nan 8.230 nan 0.000 0.481 113 F N 2.075 121.657 119.950 -0.614 0.000 2.095 113 F HA -0.173 4.355 4.527 0.002 0.000 0.298 113 F C 2.937 178.120 175.800 -1.028 0.000 1.104 113 F CA 2.392 59.959 58.000 -0.721 0.000 1.232 113 F CB -0.572 37.994 39.000 -0.722 0.000 0.987 113 F HN 0.408 nan 8.300 nan 0.000 0.475 114 S N -0.491 114.603 115.700 -1.011 0.000 2.399 114 S HA -0.200 4.271 4.470 0.002 0.000 0.231 114 S C 1.730 176.110 174.600 -0.366 0.000 1.022 114 S CA 1.521 59.229 58.200 -0.820 0.000 0.983 114 S CB -0.567 62.285 63.200 -0.579 0.000 0.803 114 S HN 0.539 nan 8.310 nan 0.000 0.480 115 E N 0.977 120.973 120.200 -0.339 0.000 2.230 115 E HA 0.098 4.450 4.350 0.002 0.000 0.192 115 E C 1.759 178.254 176.600 -0.174 0.000 0.987 115 E CA 0.498 56.782 56.400 -0.194 0.000 0.841 115 E CB -0.088 29.505 29.700 -0.178 0.000 0.783 115 E HN 0.564 nan 8.360 nan 0.000 0.481 116 N N 0.664 119.223 118.700 -0.236 0.000 2.424 116 N HA 0.045 4.786 4.740 0.002 0.000 0.178 116 N C 0.170 175.593 175.510 -0.145 0.000 1.060 116 N CA 0.044 52.978 53.050 -0.193 0.000 0.901 116 N CB 0.354 38.689 38.487 -0.254 0.000 0.979 116 N HN -0.022 nan 8.380 nan 0.000 0.451 117 A N 2.145 124.873 122.820 -0.154 0.000 2.561 117 A HA -0.051 4.270 4.320 0.002 0.000 0.251 117 A C 0.528 178.111 177.584 -0.001 0.000 1.062 117 A CA 0.095 52.104 52.037 -0.047 0.000 0.761 117 A CB 0.026 19.032 19.000 0.010 0.000 0.986 117 A HN 0.255 nan 8.150 nan 0.000 0.510 118 D N 1.679 122.089 120.400 0.015 0.000 2.325 118 D HA 0.357 4.998 4.640 0.002 0.000 0.225 118 D C 0.565 176.889 176.300 0.041 0.000 1.096 118 D CA 0.638 54.648 54.000 0.018 0.000 0.844 118 D CB 0.039 40.843 40.800 0.006 0.000 0.925 118 D HN 0.616 nan 8.370 nan 0.000 0.513 119 G N -0.921 107.921 108.800 0.070 0.000 2.827 119 G HA2 0.357 4.319 3.960 0.002 0.000 0.296 119 G HA3 0.357 4.319 3.960 0.002 0.000 0.296 119 G C -1.239 173.740 174.900 0.132 0.000 1.362 119 G CA -0.980 44.171 45.100 0.085 0.000 0.809 119 G HN 0.058 nan 8.290 nan 0.000 0.522 120 Q N -0.287 119.592 119.800 0.133 0.000 2.311 120 Q HA 0.339 4.680 4.340 0.002 0.000 0.272 120 Q C -1.259 174.894 176.000 0.255 0.000 1.012 120 Q CA 0.304 56.210 55.803 0.171 0.000 0.891 120 Q CB 1.373 30.188 28.738 0.128 0.000 1.201 120 Q HN 0.378 nan 8.270 nan 0.000 0.391 121 F N 2.992 123.027 119.950 0.142 0.000 2.495 121 F HA 0.532 5.060 4.527 0.002 0.000 0.327 121 F C -0.880 175.069 175.800 0.248 0.000 1.103 121 F CA -0.863 57.250 58.000 0.188 0.000 0.949 121 F CB 1.110 40.218 39.000 0.180 0.000 1.142 121 F HN 0.412 nan 8.300 nan 0.000 0.457 122 M N 6.521 125.868 119.600 -0.420 0.000 2.263 122 M HA 0.204 4.686 4.480 0.002 0.000 0.295 122 M C -1.504 174.615 176.300 -0.302 0.000 1.028 122 M CA -0.445 54.744 55.300 -0.184 0.000 0.921 122 M CB 2.219 34.832 32.600 0.021 0.000 1.601 122 M HN 0.618 nan 8.290 nan 0.000 0.440 123 W N 4.995 126.165 121.300 -0.217 0.000 2.551 123 W HA 0.482 5.143 4.660 0.002 0.000 0.330 123 W C -2.824 173.678 176.519 -0.030 0.000 1.063 123 W CA -1.587 55.708 57.345 -0.084 0.000 1.222 123 W CB 1.743 31.317 29.460 0.191 0.000 1.349 123 W HN 0.358 nan 8.180 nan 0.000 0.536 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 62.932 63.100 -0.281 0.000 0.800 124 P CB 0.000 31.429 31.700 -0.451 0.000 0.726