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 2qdi_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTMEQFLTSL DMIRSGcAPK FKLKTEDLDR LRVGDFNFPP SQDLMcYTKc DATA SEQUENCE VSLMAGTVNK KGEFNAPKAL AQLPHLVPPE MMEMSRKSVE AcRDTHKQFK DATA SEQUENCE EScERVYQTA KcFSENAAGQ 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 0.000 176.334 176.300 0.057 0.000 1.140 1 M CA 0.000 55.342 55.300 0.069 0.000 0.988 1 M CB 0.000 32.658 32.600 0.098 0.000 1.302 2 T N -0.826 113.765 114.554 0.061 0.000 2.849 2 T HA 0.404 4.751 4.350 -0.004 0.000 0.284 2 T C 1.257 176.010 174.700 0.088 0.000 1.004 2 T CA -0.685 61.447 62.100 0.054 0.000 1.021 2 T CB 0.811 69.706 68.868 0.045 0.000 1.013 2 T HN 0.669 nan 8.240 nan 0.000 0.527 3 M N 0.200 119.843 119.600 0.072 0.000 2.108 3 M HA -0.101 4.377 4.480 -0.004 0.000 0.261 3 M C 2.260 178.648 176.300 0.148 0.000 1.066 3 M CA 1.746 57.116 55.300 0.118 0.000 1.107 3 M CB -1.346 31.297 32.600 0.072 0.000 1.356 3 M HN 0.946 nan 8.290 nan 0.000 0.406 4 E N -0.132 120.121 120.200 0.089 0.000 2.058 4 E HA -0.250 4.097 4.350 -0.004 0.000 0.194 4 E C 1.996 178.634 176.600 0.063 0.000 0.997 4 E CA 1.488 57.927 56.400 0.065 0.000 0.801 4 E CB 0.050 29.774 29.700 0.041 0.000 0.746 4 E HN 0.551 nan 8.360 nan 0.000 0.450 5 Q N -0.595 119.250 119.800 0.074 0.000 2.084 5 Q HA -0.184 4.154 4.340 -0.004 0.000 0.202 5 Q C 1.981 178.026 176.000 0.076 0.000 0.978 5 Q CA 1.587 57.428 55.803 0.063 0.000 0.844 5 Q CB -0.223 28.555 28.738 0.066 0.000 0.898 5 Q HN 0.316 nan 8.270 nan 0.000 0.426 6 F N 1.005 120.948 119.950 -0.012 0.000 2.075 6 F HA -0.217 4.308 4.527 -0.004 0.000 0.297 6 F C 1.706 177.486 175.800 -0.032 0.000 1.113 6 F CA 1.348 59.334 58.000 -0.024 0.000 1.218 6 F CB -0.247 38.741 39.000 -0.019 0.000 0.984 6 F HN -0.023 nan 8.300 nan 0.000 0.472 7 L N -0.527 120.658 121.223 -0.065 0.000 2.042 7 L HA -0.268 4.070 4.340 -0.004 0.000 0.210 7 L C 2.363 179.114 176.870 -0.198 0.000 1.076 7 L CA 1.954 56.696 54.840 -0.163 0.000 0.749 7 L CB -1.204 40.860 42.059 0.008 0.000 0.893 7 L HN 0.178 nan 8.230 nan 0.000 0.432 8 T N -1.069 113.412 114.554 -0.122 0.000 2.904 8 T HA -0.128 4.220 4.350 -0.004 0.000 0.267 8 T C 2.107 176.722 174.700 -0.143 0.000 1.059 8 T CA 1.351 63.389 62.100 -0.103 0.000 1.137 8 T CB -0.107 68.730 68.868 -0.052 0.000 0.879 8 T HN 0.552 nan 8.240 nan 0.000 0.467 9 S N 1.889 117.476 115.700 -0.189 0.000 2.399 9 S HA -0.046 4.421 4.470 -0.004 0.000 0.231 9 S C 2.063 176.500 174.600 -0.271 0.000 1.022 9 S CA 0.799 58.879 58.200 -0.201 0.000 0.983 9 S CB -0.837 62.254 63.200 -0.182 0.000 0.803 9 S HN 0.486 nan 8.310 nan 0.000 0.480 10 L N 1.311 122.298 121.223 -0.394 0.000 2.079 10 L HA -0.131 4.207 4.340 -0.004 0.000 0.210 10 L C 2.460 179.216 176.870 -0.189 0.000 1.081 10 L CA 1.693 56.319 54.840 -0.357 0.000 0.752 10 L CB -0.767 41.054 42.059 -0.397 0.000 0.896 10 L HN 0.302 nan 8.230 nan 0.000 0.433 11 D N -0.291 120.025 120.400 -0.140 0.000 2.149 11 D HA -0.128 4.510 4.640 -0.004 0.000 0.201 11 D C 2.379 178.645 176.300 -0.056 0.000 0.972 11 D CA 1.187 55.143 54.000 -0.074 0.000 0.835 11 D CB -0.037 40.727 40.800 -0.059 0.000 0.966 11 D HN 0.329 nan 8.370 nan 0.000 0.476 12 M N 0.153 119.708 119.600 -0.073 0.000 2.117 12 M HA -0.093 4.385 4.480 -0.004 0.000 0.262 12 M C 2.323 178.593 176.300 -0.049 0.000 1.065 12 M CA 1.049 56.317 55.300 -0.053 0.000 1.114 12 M CB -0.203 32.363 32.600 -0.057 0.000 1.361 12 M HN -0.024 nan 8.290 nan 0.000 0.408 13 I N -0.300 120.218 120.570 -0.086 0.000 2.179 13 I HA -0.319 3.849 4.170 -0.004 0.000 0.242 13 I C 2.694 178.796 176.117 -0.026 0.000 1.088 13 I CA 1.370 62.614 61.300 -0.093 0.000 1.357 13 I CB -0.557 37.331 38.000 -0.187 0.000 1.051 13 I HN 0.300 nan 8.210 nan 0.000 0.409 14 R N 1.125 121.634 120.500 0.015 0.000 2.103 14 R HA -0.230 4.108 4.340 -0.004 0.000 0.242 14 R C 2.481 178.877 176.300 0.159 0.000 1.142 14 R CA 2.158 58.360 56.100 0.171 0.000 0.960 14 R CB -0.281 30.103 30.300 0.139 0.000 0.858 14 R HN 0.511 nan 8.270 nan 0.000 0.439 15 S N -1.116 114.626 115.700 0.070 0.000 2.423 15 S HA -0.041 4.427 4.470 -0.004 0.000 0.231 15 S C 1.975 176.612 174.600 0.062 0.000 1.014 15 S CA 0.943 59.176 58.200 0.055 0.000 0.965 15 S CB -0.202 63.010 63.200 0.019 0.000 0.785 15 S HN 0.516 nan 8.310 nan 0.000 0.495 16 G N -0.520 108.315 108.800 0.058 0.000 2.511 16 G HA2 -0.008 3.950 3.960 -0.004 0.000 0.217 16 G HA3 -0.008 3.950 3.960 -0.004 0.000 0.217 16 G C 1.248 176.205 174.900 0.096 0.000 1.133 16 G CA 0.858 45.988 45.100 0.050 0.000 0.792 16 G HN 0.625 nan 8.290 nan 0.000 0.539 17 c N -0.656 118.056 118.600 0.185 0.000 2.478 17 c HA 0.522 5.089 4.570 -0.004 0.000 0.397 17 c C 3.263 177.666 174.090 0.522 0.000 1.360 17 c CA 0.446 56.975 56.329 0.334 0.000 2.191 17 c CB -0.126 42.547 42.510 0.271 0.000 2.654 17 c HN 0.483 nan 8.230 nan 0.000 0.548 18 A N 2.180 125.290 122.820 0.483 0.000 1.908 18 A HA -0.099 4.219 4.320 -0.004 0.000 0.218 18 A C -0.191 177.516 177.584 0.204 0.000 1.181 18 A CA 1.920 54.159 52.037 0.337 0.000 0.627 18 A CB -1.903 17.167 19.000 0.116 0.000 0.818 18 A HN 0.479 nan 8.150 nan 0.000 0.445 19 P HA -0.109 nan 4.420 nan 0.000 0.226 19 P C 0.864 178.138 177.300 -0.044 0.000 1.146 19 P CA 1.174 64.291 63.100 0.029 0.000 0.773 19 P CB -0.027 31.682 31.700 0.014 0.000 0.772 20 K N -2.167 118.156 120.400 -0.127 0.000 2.361 20 K HA 0.105 4.423 4.320 -0.004 0.000 0.196 20 K C 0.340 176.550 176.600 -0.650 0.000 1.039 20 K CA 0.424 56.437 56.287 -0.456 0.000 1.001 20 K CB 0.062 32.119 32.500 -0.739 0.000 0.795 20 K HN 0.190 nan 8.250 nan 0.000 0.495 21 F N 0.472 120.459 119.950 0.062 0.000 2.639 21 F HA 0.346 4.870 4.527 -0.004 0.000 0.339 21 F C 0.042 175.848 175.800 0.012 0.000 1.071 21 F CA -1.253 56.776 58.000 0.048 0.000 0.994 21 F CB 1.018 40.069 39.000 0.086 0.000 1.341 21 F HN -0.429 nan 8.300 nan 0.000 0.498 22 K N 2.398 122.929 120.400 0.218 0.000 2.299 22 K HA 0.601 4.919 4.320 -0.004 0.000 0.268 22 K C -1.757 174.885 176.600 0.070 0.000 1.075 22 K CA -0.099 56.249 56.287 0.101 0.000 0.936 22 K CB 0.152 32.694 32.500 0.070 0.000 1.228 22 K HN 0.575 nan 8.250 nan 0.000 0.454 23 L N 3.697 124.936 121.223 0.027 0.000 2.381 23 L HA 0.475 4.813 4.340 -0.004 0.000 0.268 23 L C -0.467 176.375 176.870 -0.047 0.000 0.997 23 L CA -1.076 53.743 54.840 -0.034 0.000 0.818 23 L CB 2.186 44.178 42.059 -0.113 0.000 1.310 23 L HN 0.395 nan 8.230 nan 0.000 0.416 24 K N 0.838 121.205 120.400 -0.055 0.000 2.227 24 K HA 0.262 4.580 4.320 -0.004 0.000 0.280 24 K C 0.593 177.143 176.600 -0.082 0.000 1.041 24 K CA -0.412 55.839 56.287 -0.060 0.000 0.905 24 K CB 1.723 34.187 32.500 -0.059 0.000 1.068 24 K HN 0.564 nan 8.250 nan 0.000 0.470 25 T N 2.128 116.637 114.554 -0.074 0.000 2.759 25 T HA -0.206 4.142 4.350 -0.004 0.000 0.269 25 T C 1.587 176.235 174.700 -0.086 0.000 1.042 25 T CA 1.874 63.929 62.100 -0.075 0.000 1.140 25 T CB -0.101 68.733 68.868 -0.056 0.000 0.864 25 T HN 0.736 nan 8.240 nan 0.000 0.455 26 E N 1.268 121.406 120.200 -0.104 0.000 2.150 26 E HA -0.167 4.180 4.350 -0.004 0.000 0.193 26 E C 1.411 177.881 176.600 -0.218 0.000 0.985 26 E CA 1.344 57.657 56.400 -0.144 0.000 0.814 26 E CB -0.230 29.378 29.700 -0.154 0.000 0.752 26 E HN 0.343 nan 8.360 nan 0.000 0.466 27 D N 1.280 121.558 120.400 -0.203 0.000 2.123 27 D HA -0.073 4.565 4.640 -0.004 0.000 0.200 27 D C 2.157 178.438 176.300 -0.031 0.000 0.976 27 D CA 0.878 54.772 54.000 -0.178 0.000 0.831 27 D CB -0.198 40.613 40.800 0.017 0.000 0.974 27 D HN 0.230 nan 8.370 nan 0.000 0.469 28 L N 0.836 122.022 121.223 -0.061 0.000 2.083 28 L HA -0.149 4.189 4.340 -0.004 0.000 0.209 28 L C 1.869 178.748 176.870 0.015 0.000 1.083 28 L CA 0.979 55.798 54.840 -0.034 0.000 0.752 28 L CB -0.305 41.689 42.059 -0.108 0.000 0.899 28 L HN -0.077 nan 8.230 nan 0.000 0.433 29 D N -0.015 120.371 120.400 -0.024 0.000 2.144 29 D HA -0.144 4.494 4.640 -0.004 0.000 0.199 29 D C 2.353 178.662 176.300 0.014 0.000 0.984 29 D CA 1.033 55.029 54.000 -0.008 0.000 0.834 29 D CB -0.049 40.729 40.800 -0.037 0.000 0.955 29 D HN 0.255 nan 8.370 nan 0.000 0.465 30 R N 0.063 120.550 120.500 -0.022 0.000 2.062 30 R HA 0.018 4.355 4.340 -0.004 0.000 0.231 30 R C 2.585 178.963 176.300 0.130 0.000 1.136 30 R CA 0.591 56.706 56.100 0.025 0.000 0.948 30 R CB -0.330 29.896 30.300 -0.123 0.000 0.845 30 R HN 0.194 nan 8.270 nan 0.000 0.430 31 L N 0.240 121.510 121.223 0.079 0.000 2.042 31 L HA -0.198 4.140 4.340 -0.004 0.000 0.210 31 L C 2.633 179.680 176.870 0.294 0.000 1.076 31 L CA 1.260 56.091 54.840 -0.015 0.000 0.749 31 L CB -0.513 41.453 42.059 -0.156 0.000 0.893 31 L HN 0.122 nan 8.230 nan 0.000 0.432 32 R N 1.090 121.731 120.500 0.235 0.000 2.133 32 R HA -0.179 4.158 4.340 -0.004 0.000 0.247 32 R C 1.835 178.249 176.300 0.189 0.000 1.151 32 R CA 2.160 58.381 56.100 0.202 0.000 0.971 32 R CB -0.845 29.521 30.300 0.110 0.000 0.866 32 R HN 0.424 nan 8.270 nan 0.000 0.447 33 V N -2.769 117.261 119.914 0.193 0.000 3.633 33 V HA 0.410 4.528 4.120 -0.004 0.000 0.283 33 V C 1.073 177.343 176.094 0.294 0.000 1.305 33 V CA 0.546 62.964 62.300 0.195 0.000 1.153 33 V CB -0.265 31.642 31.823 0.141 0.000 0.950 33 V HN 0.469 nan 8.190 nan 0.000 0.432 34 G N 0.756 109.824 108.800 0.445 0.000 2.136 34 G HA2 -0.270 3.688 3.960 -0.004 0.000 0.242 34 G HA3 -0.270 3.688 3.960 -0.004 0.000 0.242 34 G C -0.104 175.132 174.900 0.559 0.000 0.989 34 G CA 0.339 45.834 45.100 0.658 0.000 0.682 34 G HN 0.758 nan 8.290 nan 0.000 0.522 35 D N -0.259 120.411 120.400 0.450 0.000 2.456 35 D HA 0.523 5.160 4.640 -0.004 0.000 0.219 35 D C 0.515 177.075 176.300 0.434 0.000 1.126 35 D CA -0.901 53.325 54.000 0.377 0.000 0.890 35 D CB -0.297 40.654 40.800 0.252 0.000 1.025 35 D HN 0.026 nan 8.370 nan 0.000 0.511 36 F N 1.741 121.768 119.950 0.128 0.000 2.639 36 F HA 0.234 4.760 4.527 -0.002 0.000 0.300 36 F C 0.931 176.696 175.800 -0.058 0.000 1.109 36 F CA -0.488 57.493 58.000 -0.032 0.000 1.335 36 F CB 0.038 38.920 39.000 -0.196 0.000 1.014 36 F HN 0.238 nan 8.300 nan 0.000 0.537 37 N N 1.977 120.836 118.700 0.266 0.000 3.250 37 N HA 0.153 4.890 4.740 -0.004 0.000 0.307 37 N C -0.856 174.833 175.510 0.298 0.000 1.355 37 N CA 0.266 53.441 53.050 0.208 0.000 1.192 37 N CB -0.212 38.383 38.487 0.181 0.000 1.478 37 N HN 0.257 nan 8.380 nan 0.000 0.543 38 F N -1.983 118.007 119.950 0.067 0.000 2.703 38 F HA 0.517 5.043 4.527 -0.001 0.000 0.308 38 F C -2.867 172.940 175.800 0.011 0.000 1.126 38 F CA -2.290 55.725 58.000 0.025 0.000 0.959 38 F CB 0.616 39.614 39.000 -0.003 0.000 1.297 38 F HN -0.183 nan 8.300 nan 0.000 0.441 39 P HA 0.190 nan 4.420 nan 0.000 0.265 39 P C -2.644 174.548 177.300 -0.180 0.000 1.222 39 P CA -0.516 62.533 63.100 -0.085 0.000 0.767 39 P CB 0.274 31.975 31.700 0.002 0.000 0.801 40 P HA 0.093 nan 4.420 nan 0.000 0.284 40 P C 0.070 177.199 177.300 -0.285 0.000 1.253 40 P CA -0.247 62.573 63.100 -0.467 0.000 0.800 40 P CB 0.847 31.959 31.700 -0.981 0.000 0.961 41 S N 1.581 117.181 115.700 -0.167 0.000 2.600 41 S HA 0.023 4.490 4.470 -0.004 0.000 0.265 41 S C 1.402 175.907 174.600 -0.159 0.000 1.325 41 S CA -0.156 57.974 58.200 -0.117 0.000 1.002 41 S CB 0.756 63.925 63.200 -0.052 0.000 0.921 41 S HN 0.442 nan 8.310 nan 0.000 0.554 42 Q N 0.734 120.472 119.800 -0.103 0.000 2.135 42 Q HA -0.139 4.199 4.340 -0.004 0.000 0.204 42 Q C 1.203 177.154 176.000 -0.080 0.000 0.981 42 Q CA 2.353 58.102 55.803 -0.090 0.000 0.856 42 Q CB -0.681 28.038 28.738 -0.032 0.000 0.902 42 Q HN 0.903 nan 8.270 nan 0.000 0.425 43 D N -0.759 119.617 120.400 -0.040 0.000 2.097 43 D HA -0.157 4.481 4.640 -0.004 0.000 0.195 43 D C 1.570 177.750 176.300 -0.200 0.000 0.989 43 D CA 1.146 55.133 54.000 -0.022 0.000 0.827 43 D CB -0.136 40.717 40.800 0.087 0.000 0.966 43 D HN 0.219 nan 8.370 nan 0.000 0.456 44 L N 0.166 121.303 121.223 -0.143 0.000 2.042 44 L HA -0.144 4.193 4.340 -0.004 0.000 0.210 44 L C 2.027 178.828 176.870 -0.114 0.000 1.076 44 L CA 1.559 56.327 54.840 -0.121 0.000 0.749 44 L CB -0.297 41.692 42.059 -0.117 0.000 0.893 44 L HN 0.130 nan 8.230 nan 0.000 0.432 45 M N -2.235 117.238 119.600 -0.212 0.000 2.086 45 M HA -0.274 4.204 4.480 -0.004 0.000 0.261 45 M C 2.370 178.598 176.300 -0.120 0.000 1.067 45 M CA 1.839 57.041 55.300 -0.164 0.000 1.116 45 M CB -0.767 31.684 32.600 -0.249 0.000 1.348 45 M HN 0.365 nan 8.290 nan 0.000 0.407 46 c N -0.806 117.667 118.600 -0.211 0.000 2.432 46 c HA -0.152 4.416 4.570 -0.004 0.000 0.280 46 c C 2.654 176.398 174.090 -0.576 0.000 1.353 46 c CA 0.265 56.446 56.329 -0.246 0.000 1.766 46 c CB -1.246 41.220 42.510 -0.074 0.000 1.924 46 c HN 0.549 nan 8.230 nan 0.000 0.509 47 Y N 2.809 122.512 120.300 -0.995 0.000 2.181 47 Y HA -0.233 4.316 4.550 -0.002 0.000 0.288 47 Y C 2.717 178.564 175.900 -0.088 0.000 1.146 47 Y CA 2.348 59.995 58.100 -0.755 0.000 1.164 47 Y CB -0.698 37.470 38.460 -0.487 0.000 0.982 47 Y HN 0.432 nan 8.280 nan 0.000 0.515 48 T N -1.668 112.840 114.554 -0.077 0.000 2.821 48 T HA -0.196 4.152 4.350 -0.004 0.000 0.267 48 T C 1.980 176.754 174.700 0.123 0.000 1.046 48 T CA 1.522 63.689 62.100 0.111 0.000 1.139 48 T CB -0.499 68.375 68.868 0.010 0.000 0.871 48 T HN 0.430 nan 8.240 nan 0.000 0.454 49 K N 0.153 120.570 120.400 0.027 0.000 2.026 49 K HA -0.137 4.181 4.320 -0.004 0.000 0.208 49 K C 2.673 179.308 176.600 0.058 0.000 1.048 49 K CA 1.515 57.834 56.287 0.054 0.000 0.929 49 K CB -0.844 31.687 32.500 0.051 0.000 0.713 49 K HN 0.466 nan 8.250 nan 0.000 0.439 50 c N 0.596 119.224 118.600 0.048 0.000 2.413 50 c HA -0.097 4.471 4.570 -0.004 0.000 0.276 50 c C 2.537 176.618 174.090 -0.014 0.000 1.248 50 c CA 1.050 57.432 56.329 0.088 0.000 1.742 50 c CB -0.779 41.893 42.510 0.269 0.000 2.017 50 c HN 0.418 nan 8.230 nan 0.000 0.481 51 V N 0.910 120.748 119.914 -0.126 0.000 2.343 51 V HA -0.167 3.951 4.120 -0.004 0.000 0.247 51 V C 2.675 178.702 176.094 -0.113 0.000 1.051 51 V CA 2.573 64.750 62.300 -0.204 0.000 1.036 51 V CB -0.772 30.827 31.823 -0.374 0.000 0.654 51 V HN 0.652 nan 8.190 nan 0.000 0.451 52 S N -0.183 115.533 115.700 0.027 0.000 2.402 52 S HA -0.050 4.418 4.470 -0.004 0.000 0.229 52 S C 1.887 176.510 174.600 0.038 0.000 1.021 52 S CA 1.170 59.409 58.200 0.064 0.000 0.974 52 S CB -0.284 63.010 63.200 0.156 0.000 0.800 52 S HN 0.446 nan 8.310 nan 0.000 0.484 53 L N 0.664 121.907 121.223 0.034 0.000 2.046 53 L HA -0.076 4.262 4.340 -0.004 0.000 0.208 53 L C 2.557 179.431 176.870 0.008 0.000 1.077 53 L CA 1.182 56.039 54.840 0.028 0.000 0.747 53 L CB -0.384 41.700 42.059 0.041 0.000 0.896 53 L HN 0.341 nan 8.230 nan 0.000 0.432 54 M N -0.586 119.007 119.600 -0.012 0.000 2.149 54 M HA -0.221 4.257 4.480 -0.004 0.000 0.261 54 M C 2.173 178.455 176.300 -0.030 0.000 1.064 54 M CA 2.053 57.336 55.300 -0.028 0.000 1.102 54 M CB -0.102 32.464 32.600 -0.057 0.000 1.369 54 M HN 0.276 nan 8.290 nan 0.000 0.408 55 A N -0.656 122.143 122.820 -0.036 0.000 2.119 55 A HA 0.235 4.553 4.320 -0.004 0.000 0.216 55 A C 1.607 179.197 177.584 0.011 0.000 1.152 55 A CA 0.896 52.923 52.037 -0.017 0.000 0.708 55 A CB -1.048 17.935 19.000 -0.029 0.000 0.805 55 A HN 0.769 nan 8.150 nan 0.000 0.460 56 G N -0.746 108.060 108.800 0.011 0.000 2.221 56 G HA2 -0.299 3.659 3.960 -0.004 0.000 0.265 56 G HA3 -0.299 3.659 3.960 -0.004 0.000 0.265 56 G C 0.744 175.647 174.900 0.004 0.000 1.041 56 G CA 1.434 46.539 45.100 0.009 0.000 0.807 56 G HN 1.285 nan 8.290 nan 0.000 0.502 57 T N -3.692 110.882 114.554 0.033 0.000 3.044 57 T HA 0.498 4.845 4.350 -0.004 0.000 0.250 57 T C 1.017 175.744 174.700 0.045 0.000 1.081 57 T CA 1.020 63.142 62.100 0.036 0.000 1.040 57 T CB 0.531 69.529 68.868 0.215 0.000 0.962 57 T HN 1.684 nan 8.240 nan 0.000 0.506 58 V N 0.189 120.141 119.914 0.062 0.000 3.141 58 V HA 0.837 4.955 4.120 -0.004 0.000 0.312 58 V C -1.155 174.950 176.094 0.019 0.000 1.157 58 V CA -1.470 60.859 62.300 0.048 0.000 1.041 58 V CB 1.850 33.724 31.823 0.084 0.000 1.071 58 V HN 0.422 nan 8.190 nan 0.000 0.441 59 N N 0.295 119.004 118.700 0.014 0.000 2.604 59 N HA 0.427 5.165 4.740 -0.004 0.000 0.297 59 N C 0.309 175.840 175.510 0.036 0.000 1.266 59 N CA -0.833 52.229 53.050 0.020 0.000 0.961 59 N CB 0.489 38.985 38.487 0.016 0.000 1.166 59 N HN 0.680 nan 8.380 nan 0.000 0.601 60 K N -0.427 119.996 120.400 0.037 0.000 2.360 60 K HA -0.035 4.283 4.320 -0.004 0.000 0.201 60 K C 0.550 177.182 176.600 0.053 0.000 1.046 60 K CA 0.984 57.298 56.287 0.046 0.000 0.945 60 K CB -0.111 32.413 32.500 0.041 0.000 0.750 60 K HN 0.509 nan 8.250 nan 0.000 0.464 61 K N -0.435 119.998 120.400 0.053 0.000 2.404 61 K HA 0.059 4.377 4.320 -0.004 0.000 0.194 61 K C 0.904 177.550 176.600 0.077 0.000 1.023 61 K CA 0.474 56.800 56.287 0.066 0.000 1.094 61 K CB 0.675 33.216 32.500 0.068 0.000 0.841 61 K HN 0.268 nan 8.250 nan 0.000 0.523 62 G N 2.106 110.944 108.800 0.064 0.000 2.159 62 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.256 62 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.256 62 G C -0.429 174.491 174.900 0.033 0.000 0.977 62 G CA -0.068 45.068 45.100 0.061 0.000 0.652 62 G HN 0.411 nan 8.290 nan 0.000 0.531 63 E N -0.018 120.193 120.200 0.018 0.000 2.299 63 E HA 0.390 4.737 4.350 -0.004 0.000 0.272 63 E C 0.023 176.483 176.600 -0.234 0.000 1.043 63 E CA -0.742 55.600 56.400 -0.097 0.000 0.895 63 E CB 0.488 30.222 29.700 0.057 0.000 1.011 63 E HN 0.233 nan 8.360 nan 0.000 0.432 64 F N 3.944 123.365 119.950 -0.882 0.000 2.495 64 F HA 0.083 4.608 4.527 -0.003 0.000 0.365 64 F C 0.403 176.082 175.800 -0.200 0.000 1.090 64 F CA -0.506 57.217 58.000 -0.462 0.000 1.235 64 F CB 0.490 39.258 39.000 -0.388 0.000 1.119 64 F HN 0.285 nan 8.300 nan 0.000 0.562 65 N N 5.054 123.349 118.700 -0.673 0.000 2.817 65 N HA 0.282 5.020 4.740 -0.004 0.000 0.234 65 N C 0.559 175.625 175.510 -0.740 0.000 1.066 65 N CA 0.339 53.088 53.050 -0.502 0.000 0.926 65 N CB 1.059 39.380 38.487 -0.276 0.000 1.176 65 N HN 0.790 nan 8.380 nan 0.000 0.506 66 A N 4.808 127.268 122.820 -0.600 0.000 1.883 66 A HA -0.034 4.284 4.320 -0.004 0.000 0.217 66 A C -0.552 176.926 177.584 -0.176 0.000 1.186 66 A CA 1.275 53.090 52.037 -0.369 0.000 0.624 66 A CB -1.014 17.974 19.000 -0.020 0.000 0.822 66 A HN 0.464 nan 8.150 nan 0.000 0.444 67 P HA -0.161 nan 4.420 nan 0.000 0.215 67 P C 1.584 178.837 177.300 -0.079 0.000 1.157 67 P CA 1.691 64.749 63.100 -0.070 0.000 0.863 67 P CB -0.041 31.629 31.700 -0.050 0.000 0.787 68 K N -0.168 120.163 120.400 -0.114 0.000 2.057 68 K HA -0.084 4.234 4.320 -0.004 0.000 0.206 68 K C 2.033 178.582 176.600 -0.084 0.000 1.050 68 K CA 1.337 57.570 56.287 -0.089 0.000 0.935 68 K CB -0.674 31.771 32.500 -0.092 0.000 0.715 68 K HN -0.078 nan 8.250 nan 0.000 0.439 69 A N 1.683 124.408 122.820 -0.158 0.000 1.892 69 A HA -0.187 4.130 4.320 -0.004 0.000 0.218 69 A C 2.152 179.751 177.584 0.025 0.000 1.188 69 A CA 1.656 53.655 52.037 -0.062 0.000 0.631 69 A CB -0.815 18.115 19.000 -0.117 0.000 0.822 69 A HN 0.348 nan 8.150 nan 0.000 0.447 70 L N -0.870 120.358 121.223 0.009 0.000 2.012 70 L HA -0.241 4.097 4.340 -0.004 0.000 0.210 70 L C 3.093 179.959 176.870 -0.005 0.000 1.073 70 L CA 1.247 56.100 54.840 0.022 0.000 0.748 70 L CB -0.549 41.517 42.059 0.012 0.000 0.891 70 L HN 0.450 nan 8.230 nan 0.000 0.431 71 A N -1.100 121.709 122.820 -0.019 0.000 1.972 71 A HA -0.193 4.125 4.320 -0.004 0.000 0.219 71 A C 2.198 179.763 177.584 -0.031 0.000 1.169 71 A CA 1.317 53.340 52.037 -0.024 0.000 0.635 71 A CB -0.246 18.745 19.000 -0.015 0.000 0.810 71 A HN 0.402 nan 8.150 nan 0.000 0.446 72 Q N -0.645 119.152 119.800 -0.005 0.000 2.398 72 Q HA 0.188 4.526 4.340 -0.004 0.000 0.204 72 Q C 1.990 177.987 176.000 -0.005 0.000 0.932 72 Q CA 0.278 56.096 55.803 0.025 0.000 0.916 72 Q CB -0.308 28.465 28.738 0.058 0.000 1.024 72 Q HN 0.710 nan 8.270 nan 0.000 0.504 73 L N 1.013 122.233 121.223 -0.005 0.000 2.021 73 L HA -0.222 4.116 4.340 -0.004 0.000 0.215 73 L C -0.589 176.253 176.870 -0.046 0.000 1.074 73 L CA 1.672 56.517 54.840 0.009 0.000 0.760 73 L CB -1.721 40.358 42.059 0.034 0.000 0.889 73 L HN 0.145 nan 8.230 nan 0.000 0.433 74 P HA -0.174 nan 4.420 nan 0.000 0.218 74 P C 0.782 177.997 177.300 -0.143 0.000 1.146 74 P CA 1.577 64.564 63.100 -0.189 0.000 0.813 74 P CB -0.118 31.390 31.700 -0.320 0.000 0.778 75 H N -2.703 116.380 119.070 0.022 0.000 2.539 75 H HA 0.223 4.776 4.556 -0.004 0.000 0.269 75 H C 1.564 176.916 175.328 0.041 0.000 0.980 75 H CA -0.063 56.001 56.048 0.026 0.000 1.152 75 H CB -0.049 29.723 29.762 0.017 0.000 1.407 75 H HN 0.114 nan 8.280 nan 0.000 0.564 76 L N -0.178 121.120 121.223 0.124 0.000 2.515 76 L HA 0.167 4.505 4.340 -0.004 0.000 0.202 76 L C 0.402 177.368 176.870 0.158 0.000 1.056 76 L CA -0.105 54.812 54.840 0.129 0.000 0.847 76 L CB 0.603 42.724 42.059 0.103 0.000 1.131 76 L HN 0.078 nan 8.230 nan 0.000 0.484 77 V N -3.439 116.493 119.914 0.030 0.000 3.046 77 V HA 0.660 4.778 4.120 -0.004 0.000 0.316 77 V C -2.727 173.262 176.094 -0.175 0.000 1.104 77 V CA -2.226 59.958 62.300 -0.193 0.000 1.006 77 V CB 1.511 33.191 31.823 -0.238 0.000 1.058 77 V HN -0.136 nan 8.190 nan 0.000 0.440 78 P HA 0.429 nan 4.420 nan 0.000 0.278 78 P C -2.506 174.721 177.300 -0.123 0.000 1.258 78 P CA -1.988 61.022 63.100 -0.149 0.000 0.811 78 P CB 0.637 32.250 31.700 -0.145 0.000 1.063 79 P HA -0.151 nan 4.420 nan 0.000 0.219 79 P C 1.105 178.372 177.300 -0.054 0.000 1.146 79 P CA 1.482 64.551 63.100 -0.051 0.000 0.808 79 P CB -0.043 31.638 31.700 -0.030 0.000 0.779 80 E N -1.599 118.562 120.200 -0.064 0.000 2.265 80 E HA -0.055 4.292 4.350 -0.004 0.000 0.196 80 E C 1.553 178.112 176.600 -0.069 0.000 0.996 80 E CA 1.122 57.489 56.400 -0.056 0.000 0.832 80 E CB -0.521 29.149 29.700 -0.050 0.000 0.756 80 E HN 0.325 nan 8.360 nan 0.000 0.491 81 M N -1.133 118.401 119.600 -0.109 0.000 2.306 81 M HA 0.179 4.656 4.480 -0.004 0.000 0.292 81 M C 1.028 177.289 176.300 -0.064 0.000 1.018 81 M CA -0.213 55.022 55.300 -0.108 0.000 1.007 81 M CB 0.490 32.949 32.600 -0.234 0.000 1.510 81 M HN 0.060 nan 8.290 nan 0.000 0.537 82 M N 0.778 120.343 119.600 -0.057 0.000 2.065 82 M HA -0.193 4.285 4.480 -0.004 0.000 0.259 82 M C 2.094 178.389 176.300 -0.010 0.000 1.069 82 M CA 2.077 57.358 55.300 -0.030 0.000 1.110 82 M CB -0.952 31.628 32.600 -0.034 0.000 1.328 82 M HN 0.239 nan 8.290 nan 0.000 0.405 83 E N 0.305 120.496 120.200 -0.015 0.000 2.072 83 E HA -0.122 4.225 4.350 -0.004 0.000 0.191 83 E C 2.199 178.789 176.600 -0.015 0.000 0.985 83 E CA 2.463 58.855 56.400 -0.014 0.000 0.801 83 E CB -0.374 29.316 29.700 -0.016 0.000 0.750 83 E HN 0.382 nan 8.360 nan 0.000 0.452 84 M N -0.289 119.306 119.600 -0.009 0.000 2.213 84 M HA -0.080 4.397 4.480 -0.004 0.000 0.263 84 M C 2.610 178.902 176.300 -0.012 0.000 1.062 84 M CA 2.504 57.797 55.300 -0.011 0.000 1.105 84 M CB -1.375 31.235 32.600 0.017 0.000 1.385 84 M HN 0.199 nan 8.290 nan 0.000 0.417 85 S N -0.606 115.118 115.700 0.041 0.000 2.357 85 S HA -0.070 4.398 4.470 -0.004 0.000 0.221 85 S C 2.166 176.798 174.600 0.053 0.000 1.031 85 S CA 1.262 59.529 58.200 0.112 0.000 0.982 85 S CB -0.428 62.878 63.200 0.177 0.000 0.853 85 S HN 0.787 nan 8.310 nan 0.000 0.458 86 R N 1.289 121.810 120.500 0.034 0.000 2.096 86 R HA -0.097 4.241 4.340 -0.004 0.000 0.240 86 R C 2.388 178.667 176.300 -0.036 0.000 1.139 86 R CA 1.461 57.572 56.100 0.018 0.000 0.952 86 R CB -0.266 30.038 30.300 0.008 0.000 0.854 86 R HN 0.336 nan 8.270 nan 0.000 0.436 87 K N -0.117 120.242 120.400 -0.069 0.000 2.032 87 K HA -0.105 4.212 4.320 -0.004 0.000 0.209 87 K C 2.267 178.743 176.600 -0.207 0.000 1.048 87 K CA 1.792 58.014 56.287 -0.108 0.000 0.927 87 K CB -0.075 32.367 32.500 -0.097 0.000 0.712 87 K HN 0.043 nan 8.250 nan 0.000 0.441 88 S N 0.456 115.950 115.700 -0.343 0.000 2.382 88 S HA -0.106 4.361 4.470 -0.004 0.000 0.228 88 S C 2.031 176.114 174.600 -0.862 0.000 1.027 88 S CA 1.045 58.788 58.200 -0.762 0.000 0.991 88 S CB -0.136 62.353 63.200 -1.185 0.000 0.823 88 S HN 0.051 nan 8.310 nan 0.000 0.469 89 V N 2.165 121.839 119.914 -0.401 0.000 2.287 89 V HA -0.163 3.955 4.120 -0.004 0.000 0.248 89 V C 2.554 178.721 176.094 0.120 0.000 1.053 89 V CA 1.625 64.004 62.300 0.133 0.000 1.027 89 V CB -0.549 31.482 31.823 0.346 0.000 0.646 89 V HN 0.405 nan 8.190 nan 0.000 0.447 90 E N 0.331 120.538 120.200 0.012 0.000 2.047 90 E HA -0.139 4.208 4.350 -0.004 0.000 0.191 90 E C 2.335 178.923 176.600 -0.019 0.000 0.987 90 E CA 1.493 57.903 56.400 0.018 0.000 0.799 90 E CB -0.549 29.147 29.700 -0.007 0.000 0.752 90 E HN 0.566 nan 8.360 nan 0.000 0.449 91 A N 0.155 122.913 122.820 -0.103 0.000 2.067 91 A HA -0.127 4.191 4.320 -0.004 0.000 0.219 91 A C 2.117 179.637 177.584 -0.107 0.000 1.158 91 A CA 1.125 53.091 52.037 -0.118 0.000 0.661 91 A CB -0.218 18.677 19.000 -0.175 0.000 0.801 91 A HN 0.321 nan 8.150 nan 0.000 0.452 92 c N -0.928 117.605 118.600 -0.111 0.000 3.243 92 c HA 0.199 4.767 4.570 -0.004 0.000 0.286 92 c C 2.138 176.294 174.090 0.110 0.000 1.373 92 c CA -0.074 56.222 56.329 -0.055 0.000 1.749 92 c CB -0.880 41.544 42.510 -0.145 0.000 2.313 92 c HN 0.791 nan 8.230 nan 0.000 0.644 93 R N 0.876 121.509 120.500 0.222 0.000 2.328 93 R HA 0.022 4.360 4.340 -0.004 0.000 0.207 93 R C 0.847 177.384 176.300 0.395 0.000 1.056 93 R CA 1.904 58.281 56.100 0.462 0.000 1.016 93 R CB -0.667 29.855 30.300 0.370 0.000 0.872 93 R HN 0.540 nan 8.270 nan 0.000 0.471 94 D N 0.787 121.292 120.400 0.175 0.000 2.479 94 D HA -0.017 4.621 4.640 -0.004 0.000 0.221 94 D C 1.787 178.050 176.300 -0.062 0.000 1.104 94 D CA 0.345 54.342 54.000 -0.005 0.000 0.849 94 D CB -0.078 40.713 40.800 -0.015 0.000 1.072 94 D HN 0.412 nan 8.370 nan 0.000 0.502 95 T N -1.147 113.440 114.554 0.054 0.000 2.869 95 T HA -0.263 4.084 4.350 -0.004 0.000 0.270 95 T C 1.893 176.709 174.700 0.193 0.000 1.082 95 T CA 1.679 63.835 62.100 0.092 0.000 1.123 95 T CB -0.954 67.963 68.868 0.081 0.000 0.856 95 T HN 0.779 nan 8.240 nan 0.000 0.499 96 H N 0.731 119.897 119.070 0.160 0.000 2.546 96 H HA 0.240 4.794 4.556 -0.004 0.000 0.277 96 H C 2.067 177.515 175.328 0.199 0.000 1.004 96 H CA 1.120 57.289 56.048 0.202 0.000 1.231 96 H CB -0.407 29.450 29.762 0.158 0.000 1.382 96 H HN 0.588 nan 8.280 nan 0.000 0.580 97 K N 1.251 121.472 120.400 -0.297 0.000 2.432 97 K HA 0.001 4.319 4.320 -0.004 0.000 0.196 97 K C 1.973 178.508 176.600 -0.107 0.000 1.038 97 K CA 0.933 57.093 56.287 -0.211 0.000 0.986 97 K CB -0.257 32.087 32.500 -0.260 0.000 0.782 97 K HN 0.436 nan 8.250 nan 0.000 0.485 98 Q N -1.129 118.597 119.800 -0.123 0.000 2.331 98 Q HA 0.257 4.595 4.340 -0.004 0.000 0.203 98 Q C -0.414 175.267 176.000 -0.532 0.000 0.944 98 Q CA 0.514 56.092 55.803 -0.375 0.000 0.892 98 Q CB 0.078 28.462 28.738 -0.589 0.000 0.983 98 Q HN 0.649 nan 8.270 nan 0.000 0.482 99 F N -0.958 119.001 119.950 0.014 0.000 2.538 99 F HA 0.398 4.923 4.527 -0.003 0.000 0.325 99 F C 1.014 176.841 175.800 0.045 0.000 1.066 99 F CA -0.920 57.100 58.000 0.032 0.000 0.946 99 F CB 1.577 40.605 39.000 0.047 0.000 1.199 99 F HN -0.344 nan 8.300 nan 0.000 0.473 100 K N -0.452 120.079 120.400 0.219 0.000 2.350 100 K HA 0.066 4.383 4.320 -0.004 0.000 0.196 100 K C 0.341 177.020 176.600 0.132 0.000 1.084 100 K CA 0.112 56.482 56.287 0.138 0.000 0.967 100 K CB 0.377 32.929 32.500 0.086 0.000 0.950 100 K HN 0.442 nan 8.250 nan 0.000 0.512 101 E N 1.915 122.198 120.200 0.137 0.000 2.316 101 E HA -0.004 4.343 4.350 -0.004 0.000 0.275 101 E C 0.710 177.368 176.600 0.095 0.000 1.029 101 E CA 0.056 56.515 56.400 0.098 0.000 0.871 101 E CB 1.444 31.190 29.700 0.077 0.000 1.022 101 E HN 0.168 nan 8.360 nan 0.000 0.418 102 S N 3.160 118.909 115.700 0.081 0.000 2.359 102 S HA -0.195 4.272 4.470 -0.004 0.000 0.224 102 S C 1.979 176.615 174.600 0.059 0.000 1.035 102 S CA 1.419 59.666 58.200 0.078 0.000 1.018 102 S CB -0.528 62.716 63.200 0.073 0.000 0.876 102 S HN 0.687 nan 8.310 nan 0.000 0.448 103 c N 1.713 120.339 118.600 0.043 0.000 2.429 103 c HA 0.056 4.624 4.570 -0.004 0.000 0.277 103 c C 2.879 176.967 174.090 -0.003 0.000 1.262 103 c CA 1.063 57.403 56.329 0.018 0.000 1.733 103 c CB -1.412 41.099 42.510 0.002 0.000 2.010 103 c HN 0.818 nan 8.230 nan 0.000 0.483 104 E N 1.017 121.204 120.200 -0.022 0.000 2.058 104 E HA -0.208 4.140 4.350 -0.004 0.000 0.194 104 E C 2.254 178.770 176.600 -0.140 0.000 0.997 104 E CA 1.490 57.834 56.400 -0.093 0.000 0.801 104 E CB -0.200 29.458 29.700 -0.070 0.000 0.746 104 E HN 0.482 nan 8.360 nan 0.000 0.450 105 R N -0.373 120.120 120.500 -0.012 0.000 2.096 105 R HA -0.151 4.187 4.340 -0.004 0.000 0.240 105 R C 2.424 178.723 176.300 -0.001 0.000 1.139 105 R CA 1.769 57.905 56.100 0.061 0.000 0.952 105 R CB -0.489 29.917 30.300 0.176 0.000 0.854 105 R HN 0.144 nan 8.270 nan 0.000 0.436 106 V N -0.179 119.732 119.914 -0.006 0.000 2.307 106 V HA -0.259 3.858 4.120 -0.004 0.000 0.245 106 V C 1.930 177.948 176.094 -0.127 0.000 1.045 106 V CA 1.745 64.017 62.300 -0.045 0.000 1.024 106 V CB -0.725 31.105 31.823 0.012 0.000 0.651 106 V HN 0.322 nan 8.190 nan 0.000 0.449 107 Y N 1.235 121.417 120.300 -0.197 0.000 2.151 107 Y HA -0.281 4.267 4.550 -0.004 0.000 0.284 107 Y C 2.706 178.442 175.900 -0.272 0.000 1.166 107 Y CA 1.993 59.957 58.100 -0.228 0.000 1.163 107 Y CB -0.180 38.154 38.460 -0.210 0.000 0.974 107 Y HN 0.207 nan 8.280 nan 0.000 0.511 108 Q N -0.519 119.084 119.800 -0.329 0.000 2.119 108 Q HA -0.126 4.211 4.340 -0.004 0.000 0.201 108 Q C 2.235 178.020 176.000 -0.357 0.000 0.972 108 Q CA 1.919 57.471 55.803 -0.419 0.000 0.847 108 Q CB -0.782 27.630 28.738 -0.544 0.000 0.903 108 Q HN 0.508 nan 8.270 nan 0.000 0.433 109 T N 1.544 115.927 114.554 -0.284 0.000 2.708 109 T HA -0.126 4.222 4.350 -0.004 0.000 0.266 109 T C 1.912 176.376 174.700 -0.393 0.000 1.037 109 T CA 1.554 63.489 62.100 -0.276 0.000 1.146 109 T CB -0.294 68.368 68.868 -0.343 0.000 0.865 109 T HN 0.417 nan 8.240 nan 0.000 0.435 110 A N 1.704 124.174 122.820 -0.583 0.000 1.883 110 A HA -0.169 4.149 4.320 -0.004 0.000 0.217 110 A C 2.232 179.124 177.584 -1.153 0.000 1.186 110 A CA 2.113 53.654 52.037 -0.827 0.000 0.624 110 A CB -0.624 17.766 19.000 -1.018 0.000 0.822 110 A HN 0.494 nan 8.150 nan 0.000 0.444 111 K N -0.652 119.024 120.400 -1.206 0.000 2.063 111 K HA -0.210 4.107 4.320 -0.004 0.000 0.208 111 K C 2.156 178.328 176.600 -0.715 0.000 1.048 111 K CA 1.642 57.239 56.287 -1.150 0.000 0.928 111 K CB -0.531 31.498 32.500 -0.784 0.000 0.713 111 K HN 0.545 nan 8.250 nan 0.000 0.442 112 c N 0.458 118.768 118.600 -0.484 0.000 2.429 112 c HA -0.097 4.470 4.570 -0.004 0.000 0.277 112 c C 2.323 176.184 174.090 -0.381 0.000 1.262 112 c CA 0.647 56.782 56.329 -0.323 0.000 1.733 112 c CB -1.289 41.105 42.510 -0.192 0.000 2.010 112 c HN 0.578 nan 8.230 nan 0.000 0.483 113 F N 1.848 121.397 119.950 -0.669 0.000 2.091 113 F HA -0.204 4.321 4.527 -0.004 0.000 0.299 113 F C 2.920 178.041 175.800 -1.132 0.000 1.103 113 F CA 2.219 59.741 58.000 -0.796 0.000 1.228 113 F CB -0.444 38.074 39.000 -0.804 0.000 0.984 113 F HN 0.398 nan 8.300 nan 0.000 0.477 114 S N -0.275 114.689 115.700 -1.227 0.000 2.400 114 S HA -0.226 4.241 4.470 -0.004 0.000 0.232 114 S C 1.586 175.936 174.600 -0.416 0.000 1.025 114 S CA 1.638 59.282 58.200 -0.927 0.000 0.993 114 S CB -0.564 62.216 63.200 -0.700 0.000 0.808 114 S HN 0.548 nan 8.310 nan 0.000 0.478 115 E N 0.800 120.768 120.200 -0.387 0.000 2.371 115 E HA 0.112 4.459 4.350 -0.004 0.000 0.194 115 E C 0.954 177.434 176.600 -0.200 0.000 1.012 115 E CA 0.557 56.821 56.400 -0.226 0.000 0.860 115 E CB -0.103 29.478 29.700 -0.200 0.000 0.811 115 E HN 0.635 nan 8.360 nan 0.000 0.502 116 N N 0.123 118.661 118.700 -0.269 0.000 2.236 116 N HA 0.123 4.861 4.740 -0.004 0.000 0.196 116 N C -0.583 174.816 175.510 -0.185 0.000 1.114 116 N CA -0.097 52.815 53.050 -0.231 0.000 0.859 116 N CB 1.029 39.337 38.487 -0.298 0.000 0.982 116 N HN -0.005 nan 8.380 nan 0.000 0.493 117 A N 0.413 123.141 122.820 -0.153 0.000 2.331 117 A HA 0.644 4.962 4.320 -0.004 0.000 0.283 117 A C 0.711 178.290 177.584 -0.007 0.000 1.142 117 A CA -0.575 51.442 52.037 -0.034 0.000 0.812 117 A CB 0.407 19.460 19.000 0.089 0.000 1.074 117 A HN 0.252 nan 8.150 nan 0.000 0.497 118 A N 1.968 124.792 122.820 0.007 0.000 2.711 118 A HA 0.452 4.770 4.320 -0.004 0.000 0.242 118 A C 1.496 179.104 177.584 0.040 0.000 1.607 118 A CA 0.680 52.725 52.037 0.013 0.000 1.370 118 A CB -1.568 17.435 19.000 0.006 0.000 0.934 118 A HN 2.628 nan 8.150 nan 0.000 0.628 119 G N -0.375 108.463 108.800 0.063 0.000 2.143 119 G HA2 -0.286 3.671 3.960 -0.004 0.000 0.249 119 G HA3 -0.286 3.671 3.960 -0.004 0.000 0.249 119 G C 0.445 175.419 174.900 0.124 0.000 0.981 119 G CA 0.426 45.580 45.100 0.090 0.000 0.665 119 G HN 1.212 nan 8.290 nan 0.000 0.528 120 Q N -0.912 118.976 119.800 0.148 0.000 2.165 120 Q HA 0.534 4.872 4.340 -0.004 0.000 0.245 120 Q C 0.107 176.245 176.000 0.231 0.000 0.841 120 Q CA -0.832 55.061 55.803 0.150 0.000 1.078 120 Q CB 0.271 29.065 28.738 0.094 0.000 1.169 120 Q HN 0.474 nan 8.270 nan 0.000 0.475 121 F N 2.084 122.109 119.950 0.125 0.000 2.404 121 F HA 0.570 5.095 4.527 -0.004 0.000 0.339 121 F C -0.533 175.421 175.800 0.256 0.000 1.105 121 F CA -0.643 57.468 58.000 0.185 0.000 1.087 121 F CB 1.074 40.172 39.000 0.164 0.000 1.143 121 F HN 0.017 nan 8.300 nan 0.000 0.491 122 M N 6.348 125.677 119.600 -0.451 0.000 2.457 122 M HA 0.209 4.687 4.480 -0.004 0.000 0.300 122 M C -1.517 174.572 176.300 -0.353 0.000 1.141 122 M CA -0.565 54.616 55.300 -0.199 0.000 0.901 122 M CB 2.641 35.276 32.600 0.059 0.000 1.687 122 M HN 0.638 nan 8.290 nan 0.000 0.449 123 W N 4.118 125.290 121.300 -0.212 0.000 2.632 123 W HA 0.485 5.142 4.660 -0.004 0.000 0.328 123 W C -2.872 173.637 176.519 -0.016 0.000 1.044 123 W CA -1.563 55.739 57.345 -0.072 0.000 1.225 123 W CB 1.975 31.571 29.460 0.226 0.000 1.396 123 W HN 0.353 nan 8.180 nan 0.000 0.499 124 P HA 0.000 nan 4.420 nan 0.000 0.216 124 P CA 0.000 62.914 63.100 -0.309 0.000 0.800 124 P CB 0.000 31.415 31.700 -0.476 0.000 0.726