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 1oof_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 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 T N 1.227 115.789 114.554 0.013 0.000 2.828 2 T HA 0.306 4.657 4.350 0.002 0.000 0.290 2 T C 1.274 176.010 174.700 0.060 0.000 1.019 2 T CA -0.815 61.297 62.100 0.020 0.000 1.031 2 T CB 0.782 69.659 68.868 0.016 0.000 1.001 2 T HN 0.743 nan 8.240 nan 0.000 0.531 3 M N 0.250 119.879 119.600 0.049 0.000 2.080 3 M HA -0.097 4.385 4.480 0.002 0.000 0.260 3 M C 2.292 178.670 176.300 0.131 0.000 1.068 3 M CA 1.867 57.223 55.300 0.093 0.000 1.109 3 M CB -1.475 31.156 32.600 0.052 0.000 1.342 3 M HN 0.941 nan 8.290 nan 0.000 0.405 4 E N 0.220 120.463 120.200 0.072 0.000 2.058 4 E HA -0.236 4.115 4.350 0.002 0.000 0.194 4 E C 2.023 178.650 176.600 0.045 0.000 0.997 4 E CA 1.453 57.883 56.400 0.050 0.000 0.801 4 E CB 0.066 29.782 29.700 0.027 0.000 0.746 4 E HN 0.570 nan 8.360 nan 0.000 0.450 5 Q N -0.583 119.248 119.800 0.052 0.000 2.084 5 Q HA -0.173 4.168 4.340 0.002 0.000 0.202 5 Q C 2.007 178.037 176.000 0.051 0.000 0.978 5 Q CA 1.437 57.262 55.803 0.038 0.000 0.844 5 Q CB -0.238 28.521 28.738 0.035 0.000 0.898 5 Q HN 0.322 nan 8.270 nan 0.000 0.426 6 F N 1.311 121.241 119.950 -0.034 0.000 2.069 6 F HA -0.214 4.314 4.527 0.002 0.000 0.298 6 F C 1.733 177.507 175.800 -0.043 0.000 1.113 6 F CA 1.366 59.340 58.000 -0.042 0.000 1.214 6 F CB -0.281 38.693 39.000 -0.043 0.000 0.978 6 F HN -0.043 nan 8.300 nan 0.000 0.474 7 L N -0.460 120.699 121.223 -0.107 0.000 2.042 7 L HA -0.269 4.072 4.340 0.002 0.000 0.210 7 L C 2.383 179.119 176.870 -0.222 0.000 1.076 7 L CA 1.973 56.692 54.840 -0.202 0.000 0.749 7 L CB -1.271 40.780 42.059 -0.013 0.000 0.893 7 L HN 0.166 nan 8.230 nan 0.000 0.432 8 T N -0.893 113.581 114.554 -0.134 0.000 2.821 8 T HA -0.156 4.196 4.350 0.002 0.000 0.267 8 T C 2.120 176.733 174.700 -0.145 0.000 1.046 8 T CA 1.470 63.505 62.100 -0.108 0.000 1.139 8 T CB -0.193 68.640 68.868 -0.057 0.000 0.871 8 T HN 0.571 nan 8.240 nan 0.000 0.454 9 S N 1.938 117.524 115.700 -0.191 0.000 2.400 9 S HA -0.058 4.413 4.470 0.002 0.000 0.232 9 S C 2.066 176.517 174.600 -0.249 0.000 1.025 9 S CA 0.820 58.905 58.200 -0.191 0.000 0.993 9 S CB -0.880 62.215 63.200 -0.176 0.000 0.808 9 S HN 0.476 nan 8.310 nan 0.000 0.478 10 L N 1.417 122.418 121.223 -0.370 0.000 2.042 10 L HA -0.152 4.189 4.340 0.002 0.000 0.210 10 L C 2.498 179.266 176.870 -0.170 0.000 1.076 10 L CA 1.807 56.447 54.840 -0.332 0.000 0.749 10 L CB -0.828 41.010 42.059 -0.368 0.000 0.893 10 L HN 0.289 nan 8.230 nan 0.000 0.432 11 D N -0.372 119.953 120.400 -0.125 0.000 2.144 11 D HA -0.146 4.495 4.640 0.002 0.000 0.200 11 D C 2.363 178.638 176.300 -0.042 0.000 0.978 11 D CA 1.223 55.187 54.000 -0.060 0.000 0.833 11 D CB -0.062 40.707 40.800 -0.051 0.000 0.961 11 D HN 0.330 nan 8.370 nan 0.000 0.470 12 M N -0.040 119.523 119.600 -0.062 0.000 2.132 12 M HA -0.069 4.412 4.480 0.002 0.000 0.263 12 M C 2.259 178.539 176.300 -0.033 0.000 1.065 12 M CA 0.937 56.213 55.300 -0.040 0.000 1.122 12 M CB -0.112 32.461 32.600 -0.045 0.000 1.365 12 M HN -0.023 nan 8.290 nan 0.000 0.411 13 I N -0.330 120.202 120.570 -0.064 0.000 2.202 13 I HA -0.300 3.871 4.170 0.002 0.000 0.242 13 I C 2.686 178.797 176.117 -0.009 0.000 1.091 13 I CA 1.260 62.519 61.300 -0.067 0.000 1.368 13 I CB -0.465 37.448 38.000 -0.146 0.000 1.058 13 I HN 0.279 nan 8.210 nan 0.000 0.410 14 R N 1.078 121.596 120.500 0.030 0.000 2.103 14 R HA -0.228 4.113 4.340 0.002 0.000 0.242 14 R C 2.485 178.885 176.300 0.166 0.000 1.142 14 R CA 2.169 58.373 56.100 0.174 0.000 0.960 14 R CB -0.313 30.083 30.300 0.159 0.000 0.858 14 R HN 0.487 nan 8.270 nan 0.000 0.439 15 S N -1.062 114.688 115.700 0.082 0.000 2.442 15 S HA -0.065 4.406 4.470 0.002 0.000 0.236 15 S C 1.896 176.541 174.600 0.076 0.000 1.007 15 S CA 1.046 59.287 58.200 0.069 0.000 0.965 15 S CB -0.258 62.961 63.200 0.032 0.000 0.773 15 S HN 0.534 nan 8.310 nan 0.000 0.504 16 G N -0.942 107.902 108.800 0.073 0.000 2.777 16 G HA2 0.095 4.056 3.960 0.002 0.000 0.211 16 G HA3 0.095 4.056 3.960 0.002 0.000 0.211 16 G C 1.105 176.068 174.900 0.104 0.000 1.149 16 G CA 0.698 45.836 45.100 0.064 0.000 0.785 16 G HN 0.618 nan 8.290 nan 0.000 0.536 17 c N -0.877 117.835 118.600 0.186 0.000 2.683 17 c HA 0.505 5.076 4.570 0.002 0.000 0.491 17 c C 3.196 177.594 174.090 0.514 0.000 1.342 17 c CA 0.517 57.038 56.329 0.320 0.000 2.476 17 c CB -0.109 42.543 42.510 0.237 0.000 3.150 17 c HN 0.466 nan 8.230 nan 0.000 0.551 18 A N 2.260 125.378 122.820 0.496 0.000 1.917 18 A HA -0.128 4.193 4.320 0.002 0.000 0.219 18 A C -0.234 177.491 177.584 0.235 0.000 1.182 18 A CA 2.119 54.374 52.037 0.364 0.000 0.633 18 A CB -1.913 17.181 19.000 0.158 0.000 0.819 18 A HN 0.497 nan 8.150 nan 0.000 0.448 19 P HA -0.106 nan 4.420 nan 0.000 0.225 19 P C 0.857 178.137 177.300 -0.033 0.000 1.148 19 P CA 1.105 64.233 63.100 0.047 0.000 0.779 19 P CB -0.040 31.677 31.700 0.027 0.000 0.780 20 K N -1.932 118.399 120.400 -0.116 0.000 2.432 20 K HA 0.073 4.394 4.320 0.002 0.000 0.196 20 K C 0.256 176.424 176.600 -0.720 0.000 1.038 20 K CA 0.553 56.546 56.287 -0.489 0.000 0.986 20 K CB -0.028 32.008 32.500 -0.773 0.000 0.782 20 K HN 0.225 nan 8.250 nan 0.000 0.485 21 F N 0.164 120.156 119.950 0.070 0.000 2.640 21 F HA 0.332 4.860 4.527 0.002 0.000 0.324 21 F C -0.162 175.650 175.800 0.021 0.000 1.077 21 F CA -1.292 56.741 58.000 0.055 0.000 0.965 21 F CB 1.229 40.282 39.000 0.088 0.000 1.351 21 F HN -0.428 nan 8.300 nan 0.000 0.487 22 K N 2.479 123.011 120.400 0.221 0.000 2.292 22 K HA 0.660 4.981 4.320 0.002 0.000 0.270 22 K C -1.776 174.871 176.600 0.080 0.000 1.062 22 K CA -0.126 56.224 56.287 0.106 0.000 0.916 22 K CB 0.326 32.868 32.500 0.070 0.000 1.166 22 K HN 0.595 nan 8.250 nan 0.000 0.458 23 L N 3.502 124.747 121.223 0.036 0.000 2.354 23 L HA 0.497 4.838 4.340 0.002 0.000 0.264 23 L C -0.511 176.335 176.870 -0.039 0.000 1.008 23 L CA -1.153 53.672 54.840 -0.025 0.000 0.819 23 L CB 2.257 44.256 42.059 -0.099 0.000 1.339 23 L HN 0.443 nan 8.230 nan 0.000 0.420 24 K N 0.500 120.870 120.400 -0.050 0.000 2.183 24 K HA 0.301 4.622 4.320 0.002 0.000 0.274 24 K C 0.484 177.039 176.600 -0.075 0.000 1.009 24 K CA -0.497 55.757 56.287 -0.055 0.000 0.888 24 K CB 1.880 34.347 32.500 -0.054 0.000 1.078 24 K HN 0.557 nan 8.250 nan 0.000 0.459 25 T N 1.957 116.471 114.554 -0.066 0.000 2.720 25 T HA -0.187 4.164 4.350 0.002 0.000 0.268 25 T C 1.698 176.348 174.700 -0.083 0.000 1.037 25 T CA 1.705 63.765 62.100 -0.067 0.000 1.144 25 T CB -0.065 68.773 68.868 -0.051 0.000 0.864 25 T HN 0.718 nan 8.240 nan 0.000 0.444 26 E N 1.748 121.888 120.200 -0.101 0.000 2.118 26 E HA -0.224 4.127 4.350 0.002 0.000 0.195 26 E C 1.389 177.863 176.600 -0.210 0.000 0.992 26 E CA 1.547 57.861 56.400 -0.144 0.000 0.804 26 E CB -0.476 29.131 29.700 -0.156 0.000 0.741 26 E HN 0.396 nan 8.360 nan 0.000 0.458 27 D N 1.265 121.549 120.400 -0.192 0.000 2.117 27 D HA -0.028 4.613 4.640 0.002 0.000 0.198 27 D C 2.347 178.623 176.300 -0.040 0.000 0.982 27 D CA 0.823 54.721 54.000 -0.170 0.000 0.828 27 D CB -0.320 40.494 40.800 0.023 0.000 0.967 27 D HN 0.199 nan 8.370 nan 0.000 0.464 28 L N 0.807 121.992 121.223 -0.064 0.000 2.046 28 L HA -0.171 4.170 4.340 0.002 0.000 0.208 28 L C 1.897 178.769 176.870 0.003 0.000 1.077 28 L CA 1.019 55.835 54.840 -0.040 0.000 0.747 28 L CB -0.324 41.679 42.059 -0.094 0.000 0.896 28 L HN -0.058 nan 8.230 nan 0.000 0.432 29 D N 0.029 120.410 120.400 -0.032 0.000 2.117 29 D HA -0.155 4.486 4.640 0.002 0.000 0.197 29 D C 2.357 178.658 176.300 0.001 0.000 0.987 29 D CA 1.148 55.138 54.000 -0.017 0.000 0.829 29 D CB -0.089 40.685 40.800 -0.044 0.000 0.961 29 D HN 0.265 nan 8.370 nan 0.000 0.460 30 R N 0.074 120.551 120.500 -0.038 0.000 2.075 30 R HA 0.029 4.370 4.340 0.002 0.000 0.232 30 R C 2.557 178.910 176.300 0.090 0.000 1.126 30 R CA 0.556 56.658 56.100 0.002 0.000 0.963 30 R CB -0.314 29.908 30.300 -0.130 0.000 0.858 30 R HN 0.219 nan 8.270 nan 0.000 0.435 31 L N 0.294 121.546 121.223 0.048 0.000 2.083 31 L HA -0.144 4.197 4.340 0.002 0.000 0.209 31 L C 2.600 179.604 176.870 0.224 0.000 1.083 31 L CA 1.038 55.851 54.840 -0.044 0.000 0.752 31 L CB -0.413 41.556 42.059 -0.150 0.000 0.899 31 L HN 0.092 nan 8.230 nan 0.000 0.433 32 R N 1.134 121.746 120.500 0.187 0.000 2.127 32 R HA -0.140 4.201 4.340 0.002 0.000 0.238 32 R C 1.664 178.059 176.300 0.158 0.000 1.134 32 R CA 1.805 58.006 56.100 0.169 0.000 0.975 32 R CB -0.610 29.747 30.300 0.094 0.000 0.865 32 R HN 0.387 nan 8.270 nan 0.000 0.447 33 V N -2.850 117.162 119.914 0.164 0.000 3.342 33 V HA 0.450 4.572 4.120 0.002 0.000 0.322 33 V C 0.913 177.167 176.094 0.267 0.000 1.370 33 V CA 0.247 62.651 62.300 0.173 0.000 1.170 33 V CB -0.245 31.652 31.823 0.123 0.000 1.101 33 V HN 0.383 nan 8.190 nan 0.000 0.442 34 G N 0.844 109.881 108.800 0.395 0.000 2.160 34 G HA2 -0.283 3.679 3.960 0.002 0.000 0.251 34 G HA3 -0.283 3.679 3.960 0.002 0.000 0.251 34 G C -0.065 175.173 174.900 0.564 0.000 1.008 34 G CA 0.470 45.959 45.100 0.648 0.000 0.724 34 G HN 0.764 nan 8.290 nan 0.000 0.514 35 D N -0.346 120.294 120.400 0.401 0.000 2.479 35 D HA 0.494 5.135 4.640 0.002 0.000 0.218 35 D C 0.587 177.111 176.300 0.373 0.000 1.131 35 D CA -0.973 53.230 54.000 0.339 0.000 0.916 35 D CB -0.296 40.638 40.800 0.225 0.000 1.022 35 D HN 0.036 nan 8.370 nan 0.000 0.515 36 F N 1.688 121.717 119.950 0.131 0.000 2.645 36 F HA 0.233 4.761 4.527 0.002 0.000 0.300 36 F C 0.766 176.541 175.800 -0.041 0.000 1.115 36 F CA -0.404 57.582 58.000 -0.023 0.000 1.355 36 F CB -0.387 38.496 39.000 -0.195 0.000 1.026 36 F HN 0.240 nan 8.300 nan 0.000 0.536 37 N N 1.405 120.268 118.700 0.272 0.000 3.091 37 N HA 0.225 4.966 4.740 0.002 0.000 0.301 37 N C -0.930 174.760 175.510 0.301 0.000 1.325 37 N CA -0.052 53.124 53.050 0.211 0.000 1.143 37 N CB -0.234 38.360 38.487 0.178 0.000 1.450 37 N HN 0.220 nan 8.380 nan 0.000 0.542 38 F N -2.872 117.115 119.950 0.062 0.000 2.678 38 F HA 0.625 5.153 4.527 0.002 0.000 0.308 38 F C -3.130 172.676 175.800 0.010 0.000 1.118 38 F CA -2.898 55.115 58.000 0.021 0.000 0.959 38 F CB 0.531 39.528 39.000 -0.006 0.000 1.305 38 F HN -0.175 nan 8.300 nan 0.000 0.443 39 P HA 0.281 nan 4.420 nan 0.000 0.271 39 P C -2.595 174.594 177.300 -0.185 0.000 1.233 39 P CA -0.698 62.343 63.100 -0.098 0.000 0.764 39 P CB 0.350 32.044 31.700 -0.010 0.000 0.825 40 P HA 0.139 nan 4.420 nan 0.000 0.286 40 P C -0.317 176.813 177.300 -0.282 0.000 1.261 40 P CA -0.416 62.421 63.100 -0.438 0.000 0.821 40 P CB 1.010 32.163 31.700 -0.911 0.000 1.013 41 S N 0.785 116.379 115.700 -0.177 0.000 2.624 41 S HA 0.048 4.519 4.470 0.002 0.000 0.263 41 S C 1.395 175.895 174.600 -0.167 0.000 1.287 41 S CA -0.345 57.779 58.200 -0.126 0.000 0.990 41 S CB 0.768 63.931 63.200 -0.061 0.000 0.950 41 S HN 0.609 nan 8.310 nan 0.000 0.561 42 Q N 0.387 120.123 119.800 -0.108 0.000 2.096 42 Q HA -0.210 4.131 4.340 0.002 0.000 0.204 42 Q C 1.121 177.072 176.000 -0.082 0.000 0.982 42 Q CA 2.225 57.973 55.803 -0.091 0.000 0.850 42 Q CB -0.423 28.297 28.738 -0.031 0.000 0.901 42 Q HN 0.891 nan 8.270 nan 0.000 0.422 43 D N 0.052 120.428 120.400 -0.039 0.000 2.123 43 D HA -0.185 4.457 4.640 0.002 0.000 0.196 43 D C 1.698 177.856 176.300 -0.237 0.000 0.992 43 D CA 1.058 55.038 54.000 -0.032 0.000 0.833 43 D CB -0.065 40.789 40.800 0.091 0.000 0.954 43 D HN 0.179 nan 8.370 nan 0.000 0.455 44 L N 0.046 121.171 121.223 -0.164 0.000 2.046 44 L HA -0.091 4.250 4.340 0.002 0.000 0.208 44 L C 1.981 178.779 176.870 -0.120 0.000 1.077 44 L CA 1.515 56.271 54.840 -0.141 0.000 0.747 44 L CB -0.304 41.681 42.059 -0.123 0.000 0.896 44 L HN 0.112 nan 8.230 nan 0.000 0.432 45 M N -2.099 117.373 119.600 -0.213 0.000 2.086 45 M HA -0.271 4.210 4.480 0.002 0.000 0.261 45 M C 2.376 178.620 176.300 -0.093 0.000 1.067 45 M CA 1.829 57.038 55.300 -0.151 0.000 1.116 45 M CB -0.792 31.659 32.600 -0.248 0.000 1.348 45 M HN 0.362 nan 8.290 nan 0.000 0.407 46 c N -0.706 117.780 118.600 -0.189 0.000 2.432 46 c HA -0.170 4.401 4.570 0.002 0.000 0.280 46 c C 2.664 176.482 174.090 -0.453 0.000 1.353 46 c CA 0.396 56.602 56.329 -0.205 0.000 1.766 46 c CB -1.281 41.208 42.510 -0.035 0.000 1.924 46 c HN 0.556 nan 8.230 nan 0.000 0.509 47 Y N 2.828 122.578 120.300 -0.916 0.000 2.181 47 Y HA -0.234 4.317 4.550 0.002 0.000 0.288 47 Y C 2.711 178.605 175.900 -0.010 0.000 1.146 47 Y CA 2.330 60.065 58.100 -0.609 0.000 1.164 47 Y CB -0.721 37.476 38.460 -0.438 0.000 0.982 47 Y HN 0.438 nan 8.280 nan 0.000 0.515 48 T N -1.525 113.049 114.554 0.034 0.000 2.788 48 T HA -0.248 4.103 4.350 0.002 0.000 0.268 48 T C 1.962 176.781 174.700 0.198 0.000 1.044 48 T CA 1.700 63.920 62.100 0.200 0.000 1.139 48 T CB -0.532 68.395 68.868 0.098 0.000 0.867 48 T HN 0.461 nan 8.240 nan 0.000 0.454 49 K N 0.101 120.555 120.400 0.091 0.000 2.026 49 K HA -0.108 4.214 4.320 0.002 0.000 0.208 49 K C 2.698 179.364 176.600 0.109 0.000 1.048 49 K CA 1.409 57.763 56.287 0.111 0.000 0.929 49 K CB -0.812 31.744 32.500 0.093 0.000 0.713 49 K HN 0.469 nan 8.250 nan 0.000 0.439 50 c N 0.561 119.218 118.600 0.095 0.000 2.413 50 c HA -0.083 4.488 4.570 0.002 0.000 0.276 50 c C 2.507 176.611 174.090 0.024 0.000 1.236 50 c CA 0.984 57.382 56.329 0.116 0.000 1.735 50 c CB -0.763 41.901 42.510 0.257 0.000 2.031 50 c HN 0.411 nan 8.230 nan 0.000 0.474 51 V N 0.841 120.710 119.914 -0.075 0.000 2.343 51 V HA -0.167 3.954 4.120 0.002 0.000 0.247 51 V C 2.700 178.778 176.094 -0.027 0.000 1.051 51 V CA 2.567 64.790 62.300 -0.130 0.000 1.036 51 V CB -0.760 30.902 31.823 -0.269 0.000 0.654 51 V HN 0.647 nan 8.190 nan 0.000 0.451 52 S N -0.289 115.481 115.700 0.117 0.000 2.406 52 S HA -0.007 4.464 4.470 0.002 0.000 0.228 52 S C 1.875 176.541 174.600 0.109 0.000 1.020 52 S CA 1.079 59.382 58.200 0.172 0.000 0.965 52 S CB -0.242 63.133 63.200 0.291 0.000 0.798 52 S HN 0.449 nan 8.310 nan 0.000 0.488 53 L N 0.955 122.229 121.223 0.085 0.000 2.083 53 L HA -0.062 4.279 4.340 0.002 0.000 0.209 53 L C 2.553 179.444 176.870 0.035 0.000 1.083 53 L CA 1.154 56.030 54.840 0.060 0.000 0.752 53 L CB -0.395 41.702 42.059 0.063 0.000 0.899 53 L HN 0.371 nan 8.230 nan 0.000 0.433 54 M N -0.466 119.148 119.600 0.022 0.000 2.159 54 M HA -0.186 4.295 4.480 0.002 0.000 0.263 54 M C 2.186 178.486 176.300 0.000 0.000 1.063 54 M CA 1.906 57.207 55.300 0.003 0.000 1.110 54 M CB -0.057 32.533 32.600 -0.017 0.000 1.374 54 M HN 0.268 nan 8.290 nan 0.000 0.411 55 A N -0.426 122.398 122.820 0.007 0.000 2.066 55 A HA 0.204 4.525 4.320 0.002 0.000 0.218 55 A C 1.690 179.288 177.584 0.023 0.000 1.157 55 A CA 1.100 53.148 52.037 0.018 0.000 0.670 55 A CB -0.908 18.115 19.000 0.038 0.000 0.804 55 A HN 0.791 nan 8.150 nan 0.000 0.453 56 G N -1.342 107.472 108.800 0.023 0.000 2.143 56 G HA2 -0.303 3.658 3.960 0.002 0.000 0.248 56 G HA3 -0.303 3.658 3.960 0.002 0.000 0.248 56 G C 0.865 175.763 174.900 -0.004 0.000 0.991 56 G CA 1.441 46.542 45.100 0.002 0.000 0.689 56 G HN 1.298 nan 8.290 nan 0.000 0.522 57 T N -2.831 111.751 114.554 0.047 0.000 3.081 57 T HA 0.479 4.831 4.350 0.002 0.000 0.250 57 T C 0.945 175.648 174.700 0.006 0.000 1.100 57 T CA 1.085 63.204 62.100 0.031 0.000 1.038 57 T CB 0.455 69.475 68.868 0.253 0.000 0.962 57 T HN 1.759 nan 8.240 nan 0.000 0.516 58 V N 0.004 119.954 119.914 0.059 0.000 3.078 58 V HA 0.790 4.911 4.120 0.002 0.000 0.311 58 V C -1.029 175.076 176.094 0.018 0.000 1.138 58 V CA -1.560 60.771 62.300 0.051 0.000 1.007 58 V CB 1.877 33.777 31.823 0.129 0.000 1.045 58 V HN 0.392 nan 8.190 nan 0.000 0.432 59 N N 1.491 120.191 118.700 0.000 0.000 2.476 59 N HA 0.372 5.113 4.740 0.002 0.000 0.287 59 N C 0.384 175.912 175.510 0.031 0.000 1.262 59 N CA -0.568 52.487 53.050 0.008 0.000 0.980 59 N CB 0.428 38.912 38.487 -0.004 0.000 1.163 59 N HN 0.725 nan 8.380 nan 0.000 0.592 60 K N -0.667 119.752 120.400 0.032 0.000 2.362 60 K HA 0.022 4.343 4.320 0.002 0.000 0.200 60 K C 0.683 177.313 176.600 0.050 0.000 1.046 60 K CA 0.835 57.148 56.287 0.044 0.000 0.952 60 K CB -0.041 32.482 32.500 0.039 0.000 0.753 60 K HN 0.482 nan 8.250 nan 0.000 0.466 61 K N -0.405 120.023 120.400 0.046 0.000 2.444 61 K HA 0.040 4.362 4.320 0.002 0.000 0.193 61 K C 0.743 177.384 176.600 0.067 0.000 1.024 61 K CA 0.432 56.752 56.287 0.056 0.000 1.077 61 K CB 0.625 33.157 32.500 0.054 0.000 0.833 61 K HN 0.265 nan 8.250 nan 0.000 0.517 62 G N 2.080 110.915 108.800 0.059 0.000 2.143 62 G HA2 -0.293 3.668 3.960 0.002 0.000 0.248 62 G HA3 -0.293 3.668 3.960 0.002 0.000 0.248 62 G C -0.517 174.406 174.900 0.038 0.000 0.991 62 G CA -0.017 45.123 45.100 0.066 0.000 0.689 62 G HN 0.412 nan 8.290 nan 0.000 0.522 63 E N -0.349 119.838 120.200 -0.021 0.000 2.259 63 E HA 0.439 4.791 4.350 0.002 0.000 0.281 63 E C -0.081 176.355 176.600 -0.273 0.000 1.037 63 E CA -0.821 55.440 56.400 -0.231 0.000 0.854 63 E CB 0.795 30.421 29.700 -0.124 0.000 1.051 63 E HN 0.256 nan 8.360 nan 0.000 0.409 64 F N 3.906 123.451 119.950 -0.675 0.000 2.456 64 F HA 0.126 4.654 4.527 0.002 0.000 0.358 64 F C 0.233 175.913 175.800 -0.200 0.000 1.095 64 F CA -0.540 57.289 58.000 -0.285 0.000 1.216 64 F CB 0.568 39.488 39.000 -0.133 0.000 1.125 64 F HN 0.282 nan 8.300 nan 0.000 0.549 65 N N 5.188 123.449 118.700 -0.731 0.000 2.699 65 N HA 0.290 5.031 4.740 0.002 0.000 0.232 65 N C 0.485 175.578 175.510 -0.695 0.000 1.027 65 N CA 0.324 53.065 53.050 -0.515 0.000 0.920 65 N CB 1.220 39.521 38.487 -0.310 0.000 1.148 65 N HN 0.829 nan 8.380 nan 0.000 0.509 66 A N 5.529 128.062 122.820 -0.478 0.000 1.865 66 A HA -0.035 4.286 4.320 0.002 0.000 0.217 66 A C -0.547 176.952 177.584 -0.140 0.000 1.191 66 A CA 1.349 53.243 52.037 -0.238 0.000 0.623 66 A CB -1.211 17.835 19.000 0.076 0.000 0.826 66 A HN 0.498 nan 8.150 nan 0.000 0.444 67 P HA -0.184 nan 4.420 nan 0.000 0.216 67 P C 1.570 178.820 177.300 -0.084 0.000 1.153 67 P CA 1.838 64.900 63.100 -0.064 0.000 0.858 67 P CB -0.030 31.641 31.700 -0.048 0.000 0.789 68 K N -0.435 119.888 120.400 -0.129 0.000 2.097 68 K HA -0.075 4.246 4.320 0.002 0.000 0.205 68 K C 1.989 178.524 176.600 -0.108 0.000 1.050 68 K CA 1.278 57.496 56.287 -0.115 0.000 0.938 68 K CB -0.576 31.849 32.500 -0.125 0.000 0.718 68 K HN -0.058 nan 8.250 nan 0.000 0.442 69 A N 1.360 124.080 122.820 -0.166 0.000 1.902 69 A HA -0.130 4.191 4.320 0.002 0.000 0.217 69 A C 2.085 179.663 177.584 -0.011 0.000 1.181 69 A CA 1.282 53.273 52.037 -0.078 0.000 0.623 69 A CB -0.636 18.314 19.000 -0.082 0.000 0.818 69 A HN 0.316 nan 8.150 nan 0.000 0.443 70 L N -0.874 120.340 121.223 -0.016 0.000 2.046 70 L HA -0.215 4.126 4.340 0.002 0.000 0.208 70 L C 3.058 179.929 176.870 0.002 0.000 1.077 70 L CA 1.166 56.008 54.840 0.004 0.000 0.747 70 L CB -0.537 41.525 42.059 0.006 0.000 0.896 70 L HN 0.454 nan 8.230 nan 0.000 0.432 71 A N -1.165 121.648 122.820 -0.012 0.000 2.015 71 A HA -0.164 4.157 4.320 0.002 0.000 0.219 71 A C 2.190 179.778 177.584 0.006 0.000 1.163 71 A CA 1.045 53.078 52.037 -0.007 0.000 0.646 71 A CB -0.207 18.778 19.000 -0.026 0.000 0.806 71 A HN 0.352 nan 8.150 nan 0.000 0.448 72 Q N -0.366 119.433 119.800 -0.002 0.000 2.331 72 Q HA 0.110 4.451 4.340 0.002 0.000 0.203 72 Q C 2.006 178.054 176.000 0.080 0.000 0.944 72 Q CA 0.416 56.229 55.803 0.017 0.000 0.892 72 Q CB -0.417 28.318 28.738 -0.005 0.000 0.983 72 Q HN 0.722 nan 8.270 nan 0.000 0.482 73 L N 0.933 122.187 121.223 0.052 0.000 2.034 73 L HA -0.249 4.092 4.340 0.002 0.000 0.217 73 L C -0.588 176.309 176.870 0.045 0.000 1.077 73 L CA 1.820 56.683 54.840 0.038 0.000 0.769 73 L CB -1.861 40.203 42.059 0.008 0.000 0.890 73 L HN 0.165 nan 8.230 nan 0.000 0.435 74 P HA -0.156 nan 4.420 nan 0.000 0.221 74 P C 1.144 178.427 177.300 -0.029 0.000 1.145 74 P CA 1.420 64.529 63.100 0.015 0.000 0.795 74 P CB -0.113 31.605 31.700 0.030 0.000 0.775 75 H N -2.046 117.024 119.070 0.000 0.000 2.539 75 H HA 0.251 4.808 4.556 0.002 0.000 0.269 75 H C 1.515 176.857 175.328 0.024 0.000 0.980 75 H CA 0.522 56.575 56.048 0.009 0.000 1.152 75 H CB 0.396 30.161 29.762 0.004 0.000 1.407 75 H HN 0.199 nan 8.280 nan 0.000 0.564 76 L N -0.068 121.227 121.223 0.120 0.000 2.624 76 L HA 0.139 4.480 4.340 0.002 0.000 0.222 76 L C 0.548 177.497 176.870 0.132 0.000 1.046 76 L CA 0.043 54.951 54.840 0.114 0.000 0.872 76 L CB 0.859 42.971 42.059 0.088 0.000 1.190 76 L HN -0.052 nan 8.230 nan 0.000 0.487 77 V N -3.584 116.330 119.914 0.000 0.000 3.040 77 V HA 0.678 4.799 4.120 0.002 0.000 0.312 77 V C -2.840 173.138 176.094 -0.193 0.000 1.115 77 V CA -2.231 59.940 62.300 -0.214 0.000 0.998 77 V CB 1.964 33.602 31.823 -0.307 0.000 1.042 77 V HN -0.174 nan 8.190 nan 0.000 0.433 78 P HA 0.388 nan 4.420 nan 0.000 0.274 78 P C -2.450 174.762 177.300 -0.147 0.000 1.237 78 P CA -1.736 61.264 63.100 -0.167 0.000 0.793 78 P CB 0.481 32.085 31.700 -0.159 0.000 0.977 79 P HA -0.213 nan 4.420 nan 0.000 0.216 79 P C 1.242 178.495 177.300 -0.078 0.000 1.154 79 P CA 1.729 64.785 63.100 -0.073 0.000 0.865 79 P CB -0.113 31.556 31.700 -0.052 0.000 0.789 80 E N -1.541 118.608 120.200 -0.085 0.000 2.219 80 E HA -0.144 4.207 4.350 0.002 0.000 0.198 80 E C 1.650 178.194 176.600 -0.094 0.000 0.998 80 E CA 1.295 57.648 56.400 -0.077 0.000 0.818 80 E CB -0.615 29.041 29.700 -0.072 0.000 0.741 80 E HN 0.335 nan 8.360 nan 0.000 0.477 81 M N -0.897 118.616 119.600 -0.145 0.000 2.333 81 M HA 0.158 4.639 4.480 0.002 0.000 0.257 81 M C 1.157 177.386 176.300 -0.118 0.000 1.078 81 M CA -0.135 55.073 55.300 -0.153 0.000 1.005 81 M CB 0.417 32.843 32.600 -0.291 0.000 1.444 81 M HN 0.088 nan 8.290 nan 0.000 0.496 82 M N 0.358 119.899 119.600 -0.098 0.000 2.080 82 M HA -0.191 4.290 4.480 0.002 0.000 0.260 82 M C 2.022 178.291 176.300 -0.051 0.000 1.068 82 M CA 1.943 57.201 55.300 -0.071 0.000 1.109 82 M CB -0.984 31.584 32.600 -0.055 0.000 1.342 82 M HN 0.221 nan 8.290 nan 0.000 0.405 83 E N 0.477 120.651 120.200 -0.042 0.000 2.072 83 E HA -0.154 4.197 4.350 0.002 0.000 0.191 83 E C 2.014 178.596 176.600 -0.030 0.000 0.985 83 E CA 1.337 57.719 56.400 -0.030 0.000 0.801 83 E CB -0.369 29.318 29.700 -0.023 0.000 0.750 83 E HN 0.426 nan 8.360 nan 0.000 0.452 84 M N -0.328 119.253 119.600 -0.032 0.000 2.117 84 M HA -0.178 4.303 4.480 0.002 0.000 0.262 84 M C 1.943 178.216 176.300 -0.045 0.000 1.065 84 M CA 1.924 57.209 55.300 -0.025 0.000 1.114 84 M CB -0.074 32.523 32.600 -0.006 0.000 1.361 84 M HN 0.065 nan 8.290 nan 0.000 0.408 85 S N 0.414 116.078 115.700 -0.059 0.000 2.368 85 S HA -0.083 4.388 4.470 0.002 0.000 0.224 85 S C 1.801 176.344 174.600 -0.095 0.000 1.029 85 S CA 1.147 59.287 58.200 -0.101 0.000 0.988 85 S CB -0.374 62.770 63.200 -0.093 0.000 0.838 85 S HN 0.532 nan 8.310 nan 0.000 0.462 86 R N 1.212 121.682 120.500 -0.049 0.000 2.081 86 R HA -0.100 4.241 4.340 0.002 0.000 0.235 86 R C 2.455 178.748 176.300 -0.011 0.000 1.131 86 R CA 1.514 57.602 56.100 -0.020 0.000 0.960 86 R CB -0.254 30.040 30.300 -0.011 0.000 0.856 86 R HN 0.370 nan 8.270 nan 0.000 0.436 87 K N 0.294 120.681 120.400 -0.022 0.000 2.057 87 K HA -0.082 4.239 4.320 0.002 0.000 0.207 87 K C 1.980 178.571 176.600 -0.014 0.000 1.049 87 K CA 1.805 58.085 56.287 -0.013 0.000 0.931 87 K CB 0.032 32.521 32.500 -0.017 0.000 0.714 87 K HN -0.036 nan 8.250 nan 0.000 0.440 88 S N 0.280 115.948 115.700 -0.053 0.000 2.383 88 S HA -0.078 4.393 4.470 0.002 0.000 0.227 88 S C 1.882 176.498 174.600 0.027 0.000 1.026 88 S CA 1.047 59.215 58.200 -0.053 0.000 0.981 88 S CB -0.080 63.008 63.200 -0.188 0.000 0.818 88 S HN 0.148 nan 8.310 nan 0.000 0.472 89 V N 2.251 122.160 119.914 -0.009 0.000 2.287 89 V HA -0.175 3.946 4.120 0.002 0.000 0.248 89 V C 2.565 178.798 176.094 0.232 0.000 1.053 89 V CA 1.668 64.092 62.300 0.207 0.000 1.027 89 V CB -0.536 31.413 31.823 0.210 0.000 0.646 89 V HN 0.389 nan 8.190 nan 0.000 0.447 90 E N 0.173 120.450 120.200 0.128 0.000 2.072 90 E HA -0.142 4.209 4.350 0.002 0.000 0.191 90 E C 2.285 178.937 176.600 0.086 0.000 0.985 90 E CA 1.520 57.983 56.400 0.105 0.000 0.801 90 E CB -0.533 29.203 29.700 0.061 0.000 0.750 90 E HN 0.585 nan 8.360 nan 0.000 0.452 91 A N -0.152 122.704 122.820 0.061 0.000 2.066 91 A HA -0.094 4.227 4.320 0.002 0.000 0.218 91 A C 2.102 179.701 177.584 0.025 0.000 1.157 91 A CA 0.925 52.981 52.037 0.031 0.000 0.670 91 A CB -0.123 18.880 19.000 0.005 0.000 0.804 91 A HN 0.309 nan 8.150 nan 0.000 0.453 92 c N -0.692 117.941 118.600 0.055 0.000 3.243 92 c HA 0.189 4.760 4.570 0.002 0.000 0.286 92 c C 2.309 176.386 174.090 -0.022 0.000 1.373 92 c CA -0.095 56.213 56.329 -0.036 0.000 1.749 92 c CB -0.966 41.485 42.510 -0.098 0.000 2.313 92 c HN 0.805 nan 8.230 nan 0.000 0.644 93 R N 1.189 121.783 120.500 0.157 0.000 2.159 93 R HA -0.094 4.247 4.340 0.002 0.000 0.237 93 R C 0.386 176.887 176.300 0.336 0.000 1.131 93 R CA 1.751 58.071 56.100 0.366 0.000 0.982 93 R CB -0.350 30.158 30.300 0.347 0.000 0.868 93 R HN 0.351 nan 8.270 nan 0.000 0.453 94 D N 0.013 120.497 120.400 0.139 0.000 2.395 94 D HA 0.066 4.707 4.640 0.002 0.000 0.213 94 D C 0.842 177.099 176.300 -0.072 0.000 1.110 94 D CA 0.229 54.240 54.000 0.019 0.000 0.835 94 D CB 0.670 41.459 40.800 -0.019 0.000 0.965 94 D HN 0.149 nan 8.370 nan 0.000 0.505 95 T N 0.323 114.873 114.554 -0.005 0.000 2.759 95 T HA -0.212 4.139 4.350 0.002 0.000 0.269 95 T C 1.757 176.516 174.700 0.099 0.000 1.042 95 T CA 1.683 63.788 62.100 0.008 0.000 1.140 95 T CB -0.381 68.448 68.868 -0.066 0.000 0.864 95 T HN 0.554 nan 8.240 nan 0.000 0.455 96 H N 1.123 120.247 119.070 0.089 0.000 2.489 96 H HA 0.128 4.685 4.556 0.002 0.000 0.293 96 H C 1.862 177.276 175.328 0.143 0.000 1.066 96 H CA 1.063 57.205 56.048 0.156 0.000 1.305 96 H CB -0.268 29.573 29.762 0.131 0.000 1.386 96 H HN 0.241 nan 8.280 nan 0.000 0.551 97 K N 0.295 120.389 120.400 -0.511 0.000 2.442 97 K HA -0.073 4.248 4.320 0.002 0.000 0.198 97 K C 1.512 177.980 176.600 -0.219 0.000 1.042 97 K CA 1.049 57.124 56.287 -0.353 0.000 0.958 97 K CB 0.103 32.385 32.500 -0.363 0.000 0.766 97 K HN 0.565 nan 8.250 nan 0.000 0.474 98 Q N -0.571 119.066 119.800 -0.271 0.000 2.403 98 Q HA 0.100 4.441 4.340 0.002 0.000 0.203 98 Q C -0.539 174.934 176.000 -0.878 0.000 0.932 98 Q CA 0.322 55.777 55.803 -0.580 0.000 0.945 98 Q CB 0.351 28.630 28.738 -0.766 0.000 1.045 98 Q HN 0.101 nan 8.270 nan 0.000 0.511 99 F N -1.453 118.484 119.950 -0.022 0.000 2.588 99 F HA 0.351 4.879 4.527 0.001 0.000 0.314 99 F C 0.749 176.562 175.800 0.022 0.000 1.069 99 F CA -0.952 57.050 58.000 0.003 0.000 0.931 99 F CB 1.714 40.722 39.000 0.013 0.000 1.260 99 F HN -0.362 nan 8.300 nan 0.000 0.465 100 K N -0.564 119.953 120.400 0.194 0.000 2.350 100 K HA 0.075 4.396 4.320 0.002 0.000 0.196 100 K C 0.329 177.002 176.600 0.122 0.000 1.084 100 K CA 0.118 56.479 56.287 0.124 0.000 0.967 100 K CB 0.455 33.000 32.500 0.075 0.000 0.950 100 K HN 0.393 nan 8.250 nan 0.000 0.512 101 E N 1.464 121.739 120.200 0.126 0.000 2.283 101 E HA 0.016 4.367 4.350 0.002 0.000 0.278 101 E C 0.562 177.214 176.600 0.085 0.000 1.027 101 E CA 0.049 56.502 56.400 0.088 0.000 0.843 101 E CB 1.475 31.214 29.700 0.065 0.000 1.062 101 E HN 0.159 nan 8.360 nan 0.000 0.401 102 S N 3.043 118.788 115.700 0.075 0.000 2.356 102 S HA -0.183 4.288 4.470 0.002 0.000 0.223 102 S C 2.001 176.637 174.600 0.060 0.000 1.032 102 S CA 1.327 59.572 58.200 0.076 0.000 1.005 102 S CB -0.588 62.655 63.200 0.073 0.000 0.867 102 S HN 0.682 nan 8.310 nan 0.000 0.449 103 c N 1.861 120.488 118.600 0.045 0.000 2.429 103 c HA 0.037 4.608 4.570 0.002 0.000 0.277 103 c C 2.889 176.977 174.090 -0.004 0.000 1.262 103 c CA 1.057 57.402 56.329 0.025 0.000 1.733 103 c CB -1.409 41.107 42.510 0.010 0.000 2.010 103 c HN 0.815 nan 8.230 nan 0.000 0.483 104 E N 0.992 121.171 120.200 -0.036 0.000 2.077 104 E HA -0.192 4.159 4.350 0.002 0.000 0.193 104 E C 2.280 178.768 176.600 -0.187 0.000 0.989 104 E CA 1.362 57.685 56.400 -0.127 0.000 0.800 104 E CB -0.196 29.426 29.700 -0.130 0.000 0.746 104 E HN 0.485 nan 8.360 nan 0.000 0.452 105 R N -0.250 120.224 120.500 -0.042 0.000 2.096 105 R HA -0.157 4.184 4.340 0.002 0.000 0.240 105 R C 2.425 178.706 176.300 -0.032 0.000 1.139 105 R CA 1.770 57.894 56.100 0.040 0.000 0.952 105 R CB -0.520 29.876 30.300 0.160 0.000 0.854 105 R HN 0.147 nan 8.270 nan 0.000 0.436 106 V N -0.120 119.786 119.914 -0.013 0.000 2.307 106 V HA -0.259 3.862 4.120 0.002 0.000 0.245 106 V C 1.935 177.938 176.094 -0.152 0.000 1.045 106 V CA 1.745 64.023 62.300 -0.036 0.000 1.024 106 V CB -0.674 31.181 31.823 0.053 0.000 0.651 106 V HN 0.321 nan 8.190 nan 0.000 0.449 107 Y N 1.104 121.274 120.300 -0.217 0.000 2.128 107 Y HA -0.273 4.278 4.550 0.002 0.000 0.284 107 Y C 2.712 178.398 175.900 -0.357 0.000 1.154 107 Y CA 1.960 59.903 58.100 -0.263 0.000 1.149 107 Y CB -0.184 38.137 38.460 -0.232 0.000 0.976 107 Y HN 0.209 nan 8.280 nan 0.000 0.505 108 Q N -0.543 119.014 119.800 -0.405 0.000 2.119 108 Q HA -0.133 4.208 4.340 0.002 0.000 0.201 108 Q C 2.212 177.877 176.000 -0.559 0.000 0.972 108 Q CA 1.940 57.434 55.803 -0.514 0.000 0.847 108 Q CB -0.705 27.647 28.738 -0.644 0.000 0.903 108 Q HN 0.510 nan 8.270 nan 0.000 0.433 109 T N 1.430 115.656 114.554 -0.547 0.000 2.708 109 T HA -0.106 4.245 4.350 0.002 0.000 0.266 109 T C 1.911 175.880 174.700 -1.218 0.000 1.037 109 T CA 1.470 63.097 62.100 -0.789 0.000 1.146 109 T CB -0.249 68.177 68.868 -0.735 0.000 0.865 109 T HN 0.410 nan 8.240 nan 0.000 0.435 110 A N 1.642 123.841 122.820 -1.035 0.000 1.902 110 A HA -0.132 4.189 4.320 0.002 0.000 0.217 110 A C 2.225 178.994 177.584 -1.358 0.000 1.181 110 A CA 2.020 53.420 52.037 -1.061 0.000 0.623 110 A CB -0.569 17.784 19.000 -1.079 0.000 0.818 110 A HN 0.500 nan 8.150 nan 0.000 0.443 111 K N -0.583 118.985 120.400 -1.387 0.000 2.057 111 K HA -0.203 4.118 4.320 0.002 0.000 0.207 111 K C 2.152 178.249 176.600 -0.838 0.000 1.049 111 K CA 1.651 57.169 56.287 -1.282 0.000 0.931 111 K CB -0.566 31.412 32.500 -0.870 0.000 0.714 111 K HN 0.518 nan 8.250 nan 0.000 0.440 112 c N 0.689 118.877 118.600 -0.688 0.000 2.413 112 c HA -0.123 4.448 4.570 0.002 0.000 0.276 112 c C 2.419 176.255 174.090 -0.422 0.000 1.248 112 c CA 0.544 56.590 56.329 -0.471 0.000 1.742 112 c CB -1.361 40.902 42.510 -0.413 0.000 2.017 112 c HN 0.546 nan 8.230 nan 0.000 0.481 113 F N 2.252 121.821 119.950 -0.636 0.000 2.126 113 F HA -0.092 4.436 4.527 0.002 0.000 0.299 113 F C 2.944 178.107 175.800 -1.062 0.000 1.096 113 F CA 1.797 59.357 58.000 -0.733 0.000 1.255 113 F CB -1.493 37.066 39.000 -0.735 0.000 0.997 113 F HN 0.441 nan 8.300 nan 0.000 0.479 114 S N -0.479 114.590 115.700 -1.052 0.000 2.402 114 S HA -0.162 4.309 4.470 0.002 0.000 0.229 114 S C 1.717 176.091 174.600 -0.376 0.000 1.021 114 S CA 1.329 59.012 58.200 -0.861 0.000 0.974 114 S CB -0.535 62.289 63.200 -0.627 0.000 0.800 114 S HN 0.532 nan 8.310 nan 0.000 0.484 115 E N 1.053 121.050 120.200 -0.338 0.000 2.170 115 E HA 0.076 4.428 4.350 0.002 0.000 0.191 115 E C 1.515 178.029 176.600 -0.143 0.000 0.981 115 E CA 0.790 57.081 56.400 -0.182 0.000 0.830 115 E CB -0.146 29.453 29.700 -0.169 0.000 0.775 115 E HN 0.591 nan 8.360 nan 0.000 0.470 116 N N 0.693 119.289 118.700 -0.173 0.000 2.446 116 N HA 0.051 4.793 4.740 0.002 0.000 0.179 116 N C -0.032 175.420 175.510 -0.096 0.000 1.054 116 N CA 0.267 53.251 53.050 -0.111 0.000 0.905 116 N CB 0.294 38.726 38.487 -0.090 0.000 0.973 116 N HN 0.019 nan 8.380 nan 0.000 0.448 117 A N 1.457 124.194 122.820 -0.140 0.000 2.561 117 A HA -0.013 4.308 4.320 0.002 0.000 0.251 117 A C 0.313 177.889 177.584 -0.014 0.000 1.062 117 A CA 0.056 52.050 52.037 -0.072 0.000 0.761 117 A CB -0.011 18.959 19.000 -0.051 0.000 0.986 117 A HN 0.360 nan 8.150 nan 0.000 0.510 118 D N 1.662 122.062 120.400 -0.000 0.000 2.336 118 D HA 0.376 5.017 4.640 0.002 0.000 0.228 118 D C 0.545 176.861 176.300 0.026 0.000 1.120 118 D CA 0.623 54.628 54.000 0.009 0.000 0.839 118 D CB 0.017 40.817 40.800 0.000 0.000 0.932 118 D HN 0.638 nan 8.370 nan 0.000 0.509 119 G N -0.950 107.879 108.800 0.050 0.000 2.706 119 G HA2 0.326 4.288 3.960 0.002 0.000 0.307 119 G HA3 0.326 4.288 3.960 0.002 0.000 0.307 119 G C -1.312 173.655 174.900 0.113 0.000 1.307 119 G CA -0.990 44.148 45.100 0.065 0.000 0.790 119 G HN 0.059 nan 8.290 nan 0.000 0.503 120 Q N -0.260 119.610 119.800 0.117 0.000 2.300 120 Q HA 0.343 4.684 4.340 0.002 0.000 0.280 120 Q C -1.219 174.928 176.000 0.246 0.000 1.033 120 Q CA 0.327 56.227 55.803 0.162 0.000 0.903 120 Q CB 1.310 30.121 28.738 0.122 0.000 1.195 120 Q HN 0.381 nan 8.270 nan 0.000 0.386 121 F N 2.902 122.929 119.950 0.128 0.000 2.495 121 F HA 0.525 5.053 4.527 0.002 0.000 0.327 121 F C -0.845 175.109 175.800 0.255 0.000 1.103 121 F CA -0.886 57.219 58.000 0.175 0.000 0.949 121 F CB 1.121 40.220 39.000 0.165 0.000 1.142 121 F HN 0.410 nan 8.300 nan 0.000 0.457 122 M N 6.490 125.854 119.600 -0.393 0.000 2.259 122 M HA 0.203 4.684 4.480 0.002 0.000 0.304 122 M C -1.483 174.665 176.300 -0.253 0.000 1.019 122 M CA -0.435 54.771 55.300 -0.157 0.000 0.922 122 M CB 2.106 34.736 32.600 0.051 0.000 1.600 122 M HN 0.616 nan 8.290 nan 0.000 0.433 123 W N 5.216 126.413 121.300 -0.171 0.000 2.551 123 W HA 0.478 5.139 4.660 0.002 0.000 0.330 123 W C -2.801 173.730 176.519 0.020 0.000 1.063 123 W CA -1.627 55.704 57.345 -0.023 0.000 1.222 123 W CB 1.767 31.373 29.460 0.244 0.000 1.349 123 W HN 0.360 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 62.964 63.100 -0.226 0.000 0.800 124 P CB 0.000 31.459 31.700 -0.401 0.000 0.726