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 3kc4_1_G DATA FIRST_RESID 2 DATA SEQUENCE RRRVIGQRKI LPDPKFGSEL LAKFVNILMV DGKKSTAESI VYSALETLAQ DATA SEQUENCE RSGKSELEAF EVALENVRPT VEVKSRRVGG STYQVPVEVR PVRRNALAMR DATA SEQUENCE WIVEAARKRG DKSMALRLAN ELSDAAENKG TAVKKREDVH RMAEANKAFA 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.304 176.300 0.007 0.000 0.893 2 R CA 0.000 56.105 56.100 0.008 0.000 0.921 2 R CB 0.000 30.305 30.300 0.009 0.000 0.687 3 R N 1.979 122.483 120.500 0.007 0.000 2.334 3 R HA 0.305 4.645 4.340 -0.000 0.000 0.216 3 R C 0.239 176.543 176.300 0.006 0.000 0.905 3 R CA -0.063 56.041 56.100 0.006 0.000 1.064 3 R CB 0.591 30.894 30.300 0.006 0.000 1.046 3 R HN 0.312 nan 8.270 nan 0.000 0.508 4 R N 1.057 121.561 120.500 0.007 0.000 2.494 4 R HA 0.216 4.556 4.340 -0.000 0.000 0.305 4 R C 0.150 176.454 176.300 0.007 0.000 0.959 4 R CA -0.159 55.945 56.100 0.007 0.000 0.864 4 R CB 1.638 31.942 30.300 0.007 0.000 1.159 4 R HN 0.032 nan 8.270 nan 0.000 0.446 5 V N 2.265 122.183 119.914 0.007 0.000 3.440 5 V HA 0.339 4.459 4.120 -0.000 0.000 0.301 5 V C -0.247 175.851 176.094 0.007 0.000 1.555 5 V CA -0.307 61.997 62.300 0.007 0.000 1.095 5 V CB -0.125 31.702 31.823 0.007 0.000 0.936 5 V HN 0.596 nan 8.190 nan 0.000 0.452 6 I N -1.408 119.166 120.570 0.007 0.000 2.607 6 I HA 0.952 5.122 4.170 -0.000 0.000 0.290 6 I C 0.456 176.577 176.117 0.008 0.000 1.129 6 I CA -0.612 60.692 61.300 0.007 0.000 1.042 6 I CB 1.522 39.526 38.000 0.007 0.000 1.242 6 I HN 0.033 nan 8.210 nan 0.000 0.421 7 G N 3.625 112.430 108.800 0.008 0.000 2.489 7 G HA2 0.445 4.405 3.960 -0.000 0.000 0.271 7 G HA3 0.445 4.405 3.960 -0.000 0.000 0.271 7 G C -0.274 174.631 174.900 0.009 0.000 1.427 7 G CA -0.106 44.999 45.100 0.009 0.000 1.057 7 G HN 0.947 nan 8.290 nan 0.000 0.532 8 Q N -2.770 117.036 119.800 0.010 0.000 1.134 8 Q HA -0.301 4.039 4.340 -0.000 0.000 0.391 8 Q C 1.263 177.269 176.000 0.010 0.000 1.017 8 Q CA 1.686 57.496 55.803 0.011 0.000 0.532 8 Q CB -0.604 28.142 28.738 0.013 0.000 5.001 8 Q HN 0.501 nan 8.270 nan 0.000 0.513 9 R N 1.103 121.610 120.500 0.011 0.000 2.428 9 R HA 0.239 4.579 4.340 -0.000 0.000 0.193 9 R C -0.746 175.561 176.300 0.011 0.000 0.852 9 R CA 1.757 57.863 56.100 0.010 0.000 1.055 9 R CB 0.844 31.150 30.300 0.010 0.000 1.343 9 R HN 0.599 nan 8.270 nan 0.000 0.655 10 K N -1.438 118.970 120.400 0.013 0.000 3.245 10 K HA 0.189 4.509 4.320 -0.000 0.000 0.350 10 K C -1.821 174.790 176.600 0.018 0.000 1.129 10 K CA -0.765 55.530 56.287 0.014 0.000 0.883 10 K CB -0.265 32.242 32.500 0.012 0.000 1.411 10 K HN -0.061 nan 8.250 nan 0.000 0.412 11 I N 0.685 121.268 120.570 0.020 0.000 2.827 11 I HA 0.626 4.796 4.170 -0.000 0.000 0.298 11 I C -2.083 174.051 176.117 0.028 0.000 1.235 11 I CA -0.883 60.432 61.300 0.026 0.000 1.021 11 I CB 2.150 40.168 38.000 0.029 0.000 1.259 11 I HN 0.726 nan 8.210 nan 0.000 0.427 12 L N 6.871 128.114 121.223 0.033 0.000 2.424 12 L HA 0.708 5.048 4.340 -0.000 0.000 0.258 12 L C -2.604 174.292 176.870 0.044 0.000 0.995 12 L CA -1.447 53.413 54.840 0.033 0.000 0.821 12 L CB 2.522 44.597 42.059 0.027 0.000 1.383 12 L HN 0.398 nan 8.230 nan 0.000 0.410 13 P HA 0.219 nan 4.420 nan 0.000 0.284 13 P C -1.416 175.923 177.300 0.066 0.000 1.287 13 P CA -0.510 62.626 63.100 0.060 0.000 0.824 13 P CB 1.124 32.858 31.700 0.056 0.000 1.180 14 D N 0.052 120.505 120.400 0.087 0.000 2.414 14 D HA 0.097 4.737 4.640 -0.000 0.000 0.242 14 D C -1.588 174.757 176.300 0.076 0.000 1.129 14 D CA -1.301 52.760 54.000 0.101 0.000 0.885 14 D CB 0.516 41.410 40.800 0.156 0.000 1.198 14 D HN 0.128 nan 8.370 nan 0.000 0.437 15 P HA 0.045 nan 4.420 nan 0.000 0.226 15 P C 0.894 178.156 177.300 -0.063 0.000 1.160 15 P CA 0.472 63.577 63.100 0.008 0.000 0.837 15 P CB 0.218 31.930 31.700 0.020 0.000 0.860 16 K N -1.466 118.855 120.400 -0.132 0.000 2.057 16 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 16 K C 0.699 176.923 176.600 -0.627 0.000 1.050 16 K CA 1.394 57.416 56.287 -0.442 0.000 0.935 16 K CB -0.124 31.976 32.500 -0.666 0.000 0.715 16 K HN -0.019 nan 8.250 nan 0.000 0.439 17 F N -2.042 117.870 119.950 -0.063 0.000 2.186 17 F HA 0.377 4.904 4.527 -0.000 0.000 0.195 17 F C 1.601 177.387 175.800 -0.022 0.000 1.284 17 F CA 0.198 58.167 58.000 -0.051 0.000 1.259 17 F CB 0.359 39.323 39.000 -0.061 0.000 1.795 17 F HN 0.044 nan 8.300 nan 0.000 0.270 18 G N -1.165 107.786 108.800 0.251 0.000 4.469 18 G HA2 0.026 3.986 3.960 -0.000 0.000 0.183 18 G HA3 0.026 3.986 3.960 -0.000 0.000 0.183 18 G C -0.457 174.511 174.900 0.113 0.000 0.797 18 G CA 0.140 45.321 45.100 0.135 0.000 0.770 18 G HN 0.335 nan 8.290 nan 0.000 0.484 19 S N 1.079 116.851 115.700 0.120 0.000 2.443 19 S HA 0.221 4.691 4.470 -0.000 0.000 0.284 19 S C 1.495 176.165 174.600 0.116 0.000 1.206 19 S CA 0.021 58.286 58.200 0.109 0.000 1.074 19 S CB 0.574 63.829 63.200 0.091 0.000 0.963 19 S HN 0.381 nan 8.310 nan 0.000 0.501 20 E N 4.262 124.531 120.200 0.114 0.000 2.118 20 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 20 E C 1.643 178.324 176.600 0.135 0.000 0.992 20 E CA 1.167 57.629 56.400 0.104 0.000 0.804 20 E CB -0.139 29.608 29.700 0.078 0.000 0.741 20 E HN 0.713 nan 8.360 nan 0.000 0.458 21 L N 0.401 121.745 121.223 0.201 0.000 2.056 21 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 21 L C 2.559 179.625 176.870 0.328 0.000 1.078 21 L CA 0.365 55.366 54.840 0.268 0.000 0.749 21 L CB -0.321 41.918 42.059 0.301 0.000 0.901 21 L HN 0.146 nan 8.230 nan 0.000 0.433 22 L N 0.164 121.515 121.223 0.213 0.000 2.189 22 L HA -0.229 4.111 4.340 -0.000 0.000 0.214 22 L C 2.453 179.365 176.870 0.069 0.000 1.097 22 L CA 2.005 56.766 54.840 -0.133 0.000 0.764 22 L CB -0.585 41.234 42.059 -0.400 0.000 0.900 22 L HN 0.198 nan 8.230 nan 0.000 0.436 23 A N -1.315 121.568 122.820 0.105 0.000 1.943 23 A HA -0.131 4.189 4.320 -0.000 0.000 0.213 23 A C 2.313 179.960 177.584 0.106 0.000 1.181 23 A CA 0.987 53.081 52.037 0.095 0.000 0.653 23 A CB -0.443 18.603 19.000 0.078 0.000 0.833 23 A HN 0.401 nan 8.150 nan 0.000 0.451 24 K N -1.701 118.780 120.400 0.136 0.000 2.442 24 K HA -0.108 4.212 4.320 -0.000 0.000 0.198 24 K C 1.144 177.867 176.600 0.206 0.000 1.044 24 K CA 1.114 57.482 56.287 0.135 0.000 0.948 24 K CB -0.220 32.356 32.500 0.127 0.000 0.762 24 K HN 0.384 nan 8.250 nan 0.000 0.472 25 F N 0.266 120.231 119.950 0.026 0.000 2.717 25 F HA 0.023 4.550 4.527 -0.000 0.000 0.295 25 F C 1.497 177.291 175.800 -0.011 0.000 1.117 25 F CA 0.090 58.100 58.000 0.016 0.000 1.361 25 F CB 0.288 39.321 39.000 0.056 0.000 1.112 25 F HN -0.085 nan 8.300 nan 0.000 0.594 26 V N -1.627 118.264 119.914 -0.039 0.000 2.649 26 V HA -0.066 4.054 4.120 -0.000 0.000 0.248 26 V C 2.042 178.066 176.094 -0.116 0.000 1.054 26 V CA 1.628 63.842 62.300 -0.142 0.000 1.073 26 V CB -0.911 30.859 31.823 -0.088 0.000 0.699 26 V HN 0.150 nan 8.190 nan 0.000 0.463 27 N N 1.330 120.005 118.700 -0.042 0.000 2.120 27 N HA -0.033 4.707 4.740 -0.000 0.000 0.188 27 N C 1.788 177.270 175.510 -0.047 0.000 1.024 27 N CA 2.216 55.248 53.050 -0.030 0.000 0.852 27 N CB -0.421 38.071 38.487 0.009 0.000 1.003 27 N HN 0.551 nan 8.380 nan 0.000 0.424 28 I N -0.035 120.508 120.570 -0.045 0.000 2.353 28 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 28 I C 0.808 176.839 176.117 -0.144 0.000 1.119 28 I CA 0.674 61.941 61.300 -0.054 0.000 1.417 28 I CB 0.036 38.060 38.000 0.041 0.000 1.078 28 I HN -0.013 nan 8.210 nan 0.000 0.421 29 L N 0.581 121.640 121.223 -0.274 0.000 2.653 29 L HA 0.207 4.547 4.340 -0.000 0.000 0.232 29 L C 0.583 177.327 176.870 -0.211 0.000 1.169 29 L CA 0.367 55.020 54.840 -0.313 0.000 0.951 29 L CB -0.752 40.984 42.059 -0.537 0.000 1.181 29 L HN 0.135 nan 8.230 nan 0.000 0.460 30 M N 0.405 119.916 119.600 -0.148 0.000 2.249 30 M HA 0.166 4.646 4.480 -0.000 0.000 0.340 30 M C -0.038 176.205 176.300 -0.094 0.000 1.166 30 M CA 0.133 55.367 55.300 -0.111 0.000 1.115 30 M CB 0.658 33.212 32.600 -0.077 0.000 1.606 30 M HN -0.004 nan 8.290 nan 0.000 0.448 31 V N -0.119 119.744 119.914 -0.085 0.000 2.459 31 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 31 V C -0.192 175.870 176.094 -0.053 0.000 1.029 31 V CA -0.879 61.382 62.300 -0.065 0.000 0.874 31 V CB 1.680 33.464 31.823 -0.064 0.000 0.985 31 V HN 1.009 nan 8.190 nan 0.000 0.438 32 D N 2.634 123.009 120.400 -0.041 0.000 2.947 32 D HA -0.164 4.476 4.640 -0.000 0.000 0.224 32 D C 0.999 177.281 176.300 -0.030 0.000 1.132 32 D CA 1.221 55.202 54.000 -0.032 0.000 0.801 32 D CB -1.453 39.329 40.800 -0.030 0.000 1.097 32 D HN 2.111 nan 8.370 nan 0.000 0.431 33 G N 0.410 109.191 108.800 -0.032 0.000 2.298 33 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.287 33 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.287 33 G C -0.122 174.760 174.900 -0.031 0.000 1.075 33 G CA 0.864 45.947 45.100 -0.028 0.000 0.960 33 G HN 0.518 nan 8.290 nan 0.000 0.502 34 K N -1.109 119.267 120.400 -0.040 0.000 2.553 34 K HA 0.392 4.712 4.320 -0.000 0.000 0.250 34 K C 0.635 177.201 176.600 -0.055 0.000 0.953 34 K CA -0.830 55.432 56.287 -0.042 0.000 0.800 34 K CB 2.164 34.638 32.500 -0.043 0.000 1.243 34 K HN 0.049 nan 8.250 nan 0.000 0.435 35 K N 0.945 121.315 120.400 -0.050 0.000 2.296 35 K HA -0.016 4.304 4.320 -0.000 0.000 0.200 35 K C 1.148 177.703 176.600 -0.074 0.000 1.048 35 K CA 1.183 57.434 56.287 -0.059 0.000 0.966 35 K CB 0.225 32.703 32.500 -0.037 0.000 0.754 35 K HN 0.565 nan 8.250 nan 0.000 0.466 36 S N 0.457 116.121 115.700 -0.061 0.000 2.380 36 S HA -0.187 4.283 4.470 -0.000 0.000 0.217 36 S C 1.961 176.505 174.600 -0.092 0.000 1.036 36 S CA 2.196 60.358 58.200 -0.062 0.000 1.050 36 S CB -0.906 62.267 63.200 -0.045 0.000 1.016 36 S HN 0.654 nan 8.310 nan 0.000 0.419 37 T N 1.322 115.823 114.554 -0.088 0.000 2.869 37 T HA -0.086 4.264 4.350 -0.000 0.000 0.270 37 T C 1.730 176.342 174.700 -0.146 0.000 1.082 37 T CA 1.228 63.266 62.100 -0.102 0.000 1.123 37 T CB -0.613 68.207 68.868 -0.080 0.000 0.856 37 T HN 0.399 nan 8.240 nan 0.000 0.499 38 A N 2.077 124.797 122.820 -0.165 0.000 1.873 38 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 38 A C 2.312 179.712 177.584 -0.306 0.000 1.186 38 A CA 1.533 53.445 52.037 -0.208 0.000 0.616 38 A CB -0.677 18.209 19.000 -0.190 0.000 0.823 38 A HN 0.641 nan 8.150 nan 0.000 0.442 39 E N 0.244 120.207 120.200 -0.395 0.000 2.153 39 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 39 E C 2.175 178.217 176.600 -0.931 0.000 0.988 39 E CA 1.004 56.918 56.400 -0.811 0.000 0.811 39 E CB -0.148 29.163 29.700 -0.647 0.000 0.746 39 E HN 0.617 nan 8.360 nan 0.000 0.466 40 S N 1.391 116.829 115.700 -0.436 0.000 2.462 40 S HA -0.247 4.223 4.470 -0.000 0.000 0.219 40 S C 2.199 176.686 174.600 -0.188 0.000 1.048 40 S CA 1.722 59.776 58.200 -0.244 0.000 1.119 40 S CB -0.570 62.547 63.200 -0.139 0.000 1.100 40 S HN 0.373 nan 8.310 nan 0.000 0.411 41 I N 1.229 121.712 120.570 -0.145 0.000 2.185 41 I HA -0.161 4.009 4.170 -0.000 0.000 0.246 41 I C 2.068 178.141 176.117 -0.075 0.000 1.088 41 I CA 1.318 62.565 61.300 -0.088 0.000 1.347 41 I CB -1.248 36.705 38.000 -0.079 0.000 1.041 41 I HN 0.127 nan 8.210 nan 0.000 0.415 42 V N 0.442 120.262 119.914 -0.156 0.000 2.250 42 V HA -0.331 3.789 4.120 -0.000 0.000 0.250 42 V C 2.541 178.675 176.094 0.067 0.000 1.060 42 V CA 2.369 64.604 62.300 -0.109 0.000 1.030 42 V CB -1.044 30.624 31.823 -0.258 0.000 0.643 42 V HN 0.477 nan 8.190 nan 0.000 0.445 43 Y N 0.176 120.478 120.300 0.002 0.000 2.365 43 Y HA 0.003 4.553 4.550 -0.000 0.000 0.293 43 Y C 2.765 178.679 175.900 0.024 0.000 1.119 43 Y CA 0.511 58.623 58.100 0.020 0.000 1.203 43 Y CB -1.116 37.345 38.460 0.001 0.000 1.026 43 Y HN 0.204 nan 8.280 nan 0.000 0.549 44 S N 0.010 115.809 115.700 0.166 0.000 2.400 44 S HA -0.173 4.297 4.470 -0.000 0.000 0.232 44 S C 2.158 176.810 174.600 0.086 0.000 1.025 44 S CA 1.264 59.523 58.200 0.099 0.000 0.993 44 S CB -0.321 62.909 63.200 0.050 0.000 0.808 44 S HN 0.491 nan 8.310 nan 0.000 0.478 45 A N 0.483 123.358 122.820 0.091 0.000 2.035 45 A HA 0.396 4.716 4.320 -0.000 0.000 0.208 45 A C 1.919 179.562 177.584 0.098 0.000 1.206 45 A CA -0.050 52.035 52.037 0.080 0.000 0.773 45 A CB -0.411 18.633 19.000 0.073 0.000 0.878 45 A HN 0.358 nan 8.150 nan 0.000 0.469 46 L N -0.037 121.262 121.223 0.127 0.000 2.051 46 L HA -0.285 4.055 4.340 -0.000 0.000 0.214 46 L C 2.518 179.451 176.870 0.105 0.000 1.076 46 L CA 2.036 56.956 54.840 0.132 0.000 0.758 46 L CB -0.370 41.794 42.059 0.176 0.000 0.890 46 L HN 0.476 nan 8.230 nan 0.000 0.433 47 E N -1.112 119.149 120.200 0.102 0.000 2.072 47 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 47 E C 2.052 178.690 176.600 0.062 0.000 0.982 47 E CA 1.541 57.988 56.400 0.078 0.000 0.803 47 E CB -0.050 29.693 29.700 0.072 0.000 0.755 47 E HN 0.443 nan 8.360 nan 0.000 0.453 48 T N 1.570 116.161 114.554 0.062 0.000 2.635 48 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 48 T C 1.936 176.664 174.700 0.048 0.000 1.040 48 T CA 1.113 63.243 62.100 0.050 0.000 1.156 48 T CB -0.315 68.582 68.868 0.049 0.000 0.863 48 T HN 0.066 nan 8.240 nan 0.000 0.430 49 L N 0.712 121.969 121.223 0.056 0.000 2.027 49 L HA -0.023 4.316 4.340 -0.000 0.000 0.206 49 L C 3.089 179.987 176.870 0.047 0.000 1.074 49 L CA 1.162 56.034 54.840 0.053 0.000 0.745 49 L CB -0.711 41.388 42.059 0.067 0.000 0.898 49 L HN 0.251 nan 8.230 nan 0.000 0.433 50 A N -0.419 122.432 122.820 0.052 0.000 1.948 50 A HA -0.287 4.033 4.320 -0.000 0.000 0.220 50 A C 2.208 179.812 177.584 0.034 0.000 1.177 50 A CA 1.863 53.926 52.037 0.043 0.000 0.636 50 A CB -0.465 18.564 19.000 0.049 0.000 0.815 50 A HN 0.502 nan 8.150 nan 0.000 0.449 51 Q N -0.821 119.000 119.800 0.034 0.000 2.016 51 Q HA -0.081 4.259 4.340 -0.000 0.000 0.200 51 Q C 2.245 178.260 176.000 0.024 0.000 0.978 51 Q CA 1.500 57.320 55.803 0.028 0.000 0.833 51 Q CB -0.176 28.579 28.738 0.028 0.000 0.895 51 Q HN 0.606 nan 8.270 nan 0.000 0.427 52 R N -0.145 120.371 120.500 0.026 0.000 2.285 52 R HA 0.004 4.344 4.340 -0.000 0.000 0.213 52 R C 1.712 178.025 176.300 0.020 0.000 1.068 52 R CA 1.002 57.115 56.100 0.023 0.000 1.004 52 R CB 0.132 30.447 30.300 0.025 0.000 0.873 52 R HN 0.081 nan 8.270 nan 0.000 0.467 53 S N -1.390 114.323 115.700 0.022 0.000 2.506 53 S HA 0.150 4.620 4.470 -0.000 0.000 0.219 53 S C 1.227 175.836 174.600 0.015 0.000 1.031 53 S CA 0.486 58.698 58.200 0.019 0.000 0.911 53 S CB 1.311 64.525 63.200 0.023 0.000 0.812 53 S HN 0.570 nan 8.310 nan 0.000 0.497 54 G N 1.803 110.612 108.800 0.016 0.000 2.162 54 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 54 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 54 G C -0.097 174.810 174.900 0.011 0.000 0.976 54 G CA 0.282 45.390 45.100 0.013 0.000 0.655 54 G HN 0.437 nan 8.290 nan 0.000 0.533 55 K N 0.558 120.965 120.400 0.013 0.000 2.259 55 K HA 0.576 4.896 4.320 -0.000 0.000 0.249 55 K C 0.433 177.040 176.600 0.011 0.000 0.942 55 K CA -0.534 55.759 56.287 0.009 0.000 0.816 55 K CB 1.592 34.096 32.500 0.007 0.000 1.155 55 K HN 0.138 nan 8.250 nan 0.000 0.428 56 S N 1.412 117.113 115.700 0.003 0.000 2.560 56 S HA -0.072 4.398 4.470 -0.000 0.000 0.276 56 S C 1.178 175.769 174.600 -0.015 0.000 1.350 56 S CA -0.013 58.187 58.200 0.000 0.000 1.024 56 S CB 0.394 63.583 63.200 -0.018 0.000 0.864 56 S HN 0.586 nan 8.310 nan 0.000 0.536 57 E N -0.019 120.183 120.200 0.003 0.000 2.110 57 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 57 E C 1.843 178.315 176.600 -0.214 0.000 0.988 57 E CA 0.642 57.036 56.400 -0.009 0.000 0.804 57 E CB -0.144 29.630 29.700 0.124 0.000 0.745 57 E HN 0.432 nan 8.360 nan 0.000 0.458 58 L N 1.649 122.576 121.223 -0.494 0.000 2.056 58 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 58 L C 2.066 178.784 176.870 -0.254 0.000 1.078 58 L CA 1.868 56.264 54.840 -0.740 0.000 0.749 58 L CB -0.233 41.252 42.059 -0.957 0.000 0.901 58 L HN 0.117 nan 8.230 nan 0.000 0.433 59 E N -1.373 118.748 120.200 -0.132 0.000 2.474 59 E HA 0.151 4.501 4.350 -0.000 0.000 0.195 59 E C 1.010 177.610 176.600 -0.001 0.000 1.039 59 E CA 0.555 56.926 56.400 -0.048 0.000 0.881 59 E CB 0.079 29.753 29.700 -0.043 0.000 0.970 59 E HN 0.384 nan 8.360 nan 0.000 0.486 60 A N 0.395 123.232 122.820 0.027 0.000 2.545 60 A HA 0.299 4.619 4.320 -0.000 0.000 0.277 60 A C 0.719 178.364 177.584 0.102 0.000 1.301 60 A CA -0.574 51.491 52.037 0.046 0.000 0.935 60 A CB -0.603 18.422 19.000 0.042 0.000 1.093 60 A HN 0.467 nan 8.150 nan 0.000 0.519 61 F N -0.084 119.825 119.950 -0.068 0.000 2.534 61 F HA 0.156 4.683 4.527 -0.000 0.000 0.274 61 F C 1.865 177.625 175.800 -0.067 0.000 0.917 61 F CA 0.618 58.578 58.000 -0.066 0.000 1.145 61 F CB 0.162 39.109 39.000 -0.088 0.000 1.145 61 F HN 0.207 nan 8.300 nan 0.000 0.746 62 E N 1.188 121.193 120.200 -0.325 0.000 2.082 62 E HA -0.269 4.081 4.350 -0.000 0.000 0.215 62 E C 2.012 178.444 176.600 -0.280 0.000 1.048 62 E CA 2.549 58.709 56.400 -0.401 0.000 0.869 62 E CB -1.108 28.486 29.700 -0.177 0.000 0.773 62 E HN 0.342 nan 8.360 nan 0.000 0.466 63 V N 1.045 120.869 119.914 -0.151 0.000 2.255 63 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 63 V C 2.286 178.313 176.094 -0.112 0.000 1.051 63 V CA 2.023 64.259 62.300 -0.107 0.000 1.018 63 V CB -1.109 30.677 31.823 -0.062 0.000 0.641 63 V HN 0.435 nan 8.190 nan 0.000 0.445 64 A N -0.429 122.331 122.820 -0.099 0.000 1.986 64 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 64 A C 2.164 179.678 177.584 -0.117 0.000 1.171 64 A CA 2.404 54.392 52.037 -0.082 0.000 0.640 64 A CB -0.510 18.467 19.000 -0.039 0.000 0.811 64 A HN 0.480 nan 8.150 nan 0.000 0.451 65 L N -0.408 120.689 121.223 -0.210 0.000 2.202 65 L HA 0.126 4.466 4.340 -0.000 0.000 0.205 65 L C 1.389 178.159 176.870 -0.167 0.000 1.083 65 L CA 1.360 56.065 54.840 -0.225 0.000 0.790 65 L CB -0.430 41.396 42.059 -0.389 0.000 0.942 65 L HN 0.399 nan 8.230 nan 0.000 0.452 66 E N 0.325 120.425 120.200 -0.167 0.000 2.352 66 E HA -0.042 4.308 4.350 -0.000 0.000 0.197 66 E C 0.164 176.717 176.600 -0.078 0.000 1.224 66 E CA -0.107 56.229 56.400 -0.105 0.000 1.118 66 E CB -0.230 29.411 29.700 -0.099 0.000 1.198 66 E HN 0.540 nan 8.360 nan 0.000 0.454 67 N N -0.395 118.261 118.700 -0.074 0.000 2.181 67 N HA -0.015 4.725 4.740 -0.000 0.000 0.207 67 N C 0.955 176.436 175.510 -0.048 0.000 1.182 67 N CA 0.398 53.412 53.050 -0.060 0.000 0.893 67 N CB 1.556 40.012 38.487 -0.052 0.000 1.032 67 N HN 0.136 nan 8.380 nan 0.000 0.513 68 V N -2.815 117.080 119.914 -0.032 0.000 3.440 68 V HA 0.442 4.562 4.120 -0.000 0.000 0.301 68 V C 0.222 176.351 176.094 0.058 0.000 1.555 68 V CA -0.426 61.882 62.300 0.012 0.000 1.095 68 V CB 0.394 32.233 31.823 0.026 0.000 0.936 68 V HN -0.055 nan 8.190 nan 0.000 0.452 69 R N 2.066 122.583 120.500 0.028 0.000 2.371 69 R HA 0.523 4.863 4.340 -0.000 0.000 0.312 69 R C -2.943 173.411 176.300 0.091 0.000 0.980 69 R CA -1.965 54.164 56.100 0.048 0.000 0.867 69 R CB 1.934 32.209 30.300 -0.042 0.000 1.163 69 R HN 0.184 nan 8.270 nan 0.000 0.492 70 P HA -0.080 nan 4.420 nan 0.000 0.269 70 P C -0.024 177.354 177.300 0.130 0.000 1.200 70 P CA 0.585 63.852 63.100 0.278 0.000 0.779 70 P CB 0.669 32.483 31.700 0.190 0.000 0.841 71 T N -0.810 113.825 114.554 0.136 0.000 3.333 71 T HA 0.191 4.541 4.350 -0.000 0.000 0.289 71 T C -0.715 174.011 174.700 0.042 0.000 0.866 71 T CA 0.077 62.214 62.100 0.061 0.000 0.872 71 T CB 0.175 69.071 68.868 0.047 0.000 1.227 71 T HN 0.077 nan 8.240 nan 0.000 0.676 72 V N 3.693 123.637 119.914 0.049 0.000 2.686 72 V HA 0.764 4.884 4.120 -0.000 0.000 0.306 72 V C -1.273 174.754 176.094 -0.112 0.000 1.065 72 V CA -0.788 61.511 62.300 -0.002 0.000 0.894 72 V CB 1.954 33.803 31.823 0.044 0.000 1.004 72 V HN 0.481 nan 8.190 nan 0.000 0.424 73 E N 4.022 124.159 120.200 -0.105 0.000 2.416 73 E HA 0.713 5.063 4.350 -0.000 0.000 0.280 73 E C -1.583 174.963 176.600 -0.091 0.000 1.055 73 E CA -0.787 55.524 56.400 -0.148 0.000 0.825 73 E CB 2.522 32.136 29.700 -0.144 0.000 1.312 73 E HN 0.738 nan 8.360 nan 0.000 0.452 74 V N -1.917 117.945 119.914 -0.088 0.000 3.007 74 V HA 0.764 4.884 4.120 -0.000 0.000 0.311 74 V C -0.625 175.440 176.094 -0.050 0.000 1.120 74 V CA -0.836 61.427 62.300 -0.061 0.000 0.980 74 V CB 2.193 33.983 31.823 -0.055 0.000 1.033 74 V HN 0.701 nan 8.190 nan 0.000 0.429 75 K N 1.135 121.512 120.400 -0.038 0.000 1.828 75 K HA 0.864 5.184 4.320 -0.000 0.000 0.268 75 K C -0.367 176.216 176.600 -0.028 0.000 0.973 75 K CA 0.235 56.505 56.287 -0.027 0.000 1.093 75 K CB 1.762 34.250 32.500 -0.019 0.000 2.798 75 K HN 1.355 nan 8.250 nan 0.000 1.015 76 S N -1.100 114.586 115.700 -0.024 0.000 2.622 76 S HA 0.327 4.797 4.470 -0.000 0.000 0.275 76 S C 0.236 174.830 174.600 -0.010 0.000 1.112 76 S CA -0.787 57.398 58.200 -0.025 0.000 0.837 76 S CB 1.927 65.126 63.200 -0.001 0.000 1.082 76 S HN 0.584 nan 8.310 nan 0.000 0.456 77 R N 0.839 121.339 120.500 0.000 0.000 2.092 77 R HA 0.153 4.493 4.340 -0.000 0.000 0.231 77 R C 0.040 176.369 176.300 0.049 0.000 1.119 77 R CA 1.494 57.618 56.100 0.040 0.000 0.970 77 R CB -0.208 30.178 30.300 0.143 0.000 0.864 77 R HN 0.783 nan 8.270 nan 0.000 0.440 78 R N -0.916 119.615 120.500 0.051 0.000 3.328 78 R HA -0.090 4.250 4.340 -0.000 0.000 0.287 78 R C -1.056 175.270 176.300 0.042 0.000 1.126 78 R CA 0.387 56.510 56.100 0.039 0.000 0.764 78 R CB -2.290 28.026 30.300 0.027 0.000 1.380 78 R HN 0.130 nan 8.270 nan 0.000 0.428 79 V N 0.487 120.435 119.914 0.057 0.000 2.389 79 V HA 0.524 4.644 4.120 -0.000 0.000 0.264 79 V C 1.456 177.562 176.094 0.020 0.000 1.049 79 V CA 1.712 64.034 62.300 0.037 0.000 0.932 79 V CB 0.833 32.676 31.823 0.034 0.000 1.011 79 V HN 0.753 nan 8.190 nan 0.000 0.475 80 G N 4.620 113.426 108.800 0.010 0.000 2.184 80 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.264 80 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.264 80 G C 1.321 176.228 174.900 0.011 0.000 0.975 80 G CA 0.601 45.705 45.100 0.007 0.000 0.642 80 G HN 2.366 nan 8.290 nan 0.000 0.536 81 G N -2.474 106.337 108.800 0.017 0.000 2.201 81 G HA2 0.162 4.122 3.960 -0.000 0.000 0.212 81 G HA3 0.162 4.122 3.960 -0.000 0.000 0.212 81 G C 0.156 175.069 174.900 0.022 0.000 0.994 81 G CA 0.788 45.898 45.100 0.018 0.000 0.644 81 G HN 1.852 nan 8.290 nan 0.000 0.508 82 S N -0.546 115.171 115.700 0.028 0.000 2.607 82 S HA 0.848 5.318 4.470 -0.000 0.000 0.273 82 S C 0.414 175.043 174.600 0.049 0.000 1.148 82 S CA 0.711 58.930 58.200 0.031 0.000 0.833 82 S CB 1.948 65.163 63.200 0.025 0.000 1.130 82 S HN 2.140 nan 8.310 nan 0.000 0.470 83 T N -0.130 114.453 114.554 0.049 0.000 0.541 83 T HA -0.330 4.020 4.350 -0.000 0.000 0.774 83 T C -0.061 174.712 174.700 0.122 0.000 0.992 83 T CA 1.032 63.172 62.100 0.068 0.000 4.077 83 T CB -1.789 67.120 68.868 0.068 0.000 2.303 83 T HN 2.170 nan 8.240 nan 0.000 0.398 84 Y N 0.887 121.189 120.300 0.004 0.000 3.038 84 Y HA -0.182 4.368 4.550 -0.000 0.000 0.176 84 Y C 0.399 176.334 175.900 0.058 0.000 1.628 84 Y CA 0.720 58.809 58.100 -0.019 0.000 1.020 84 Y CB -2.081 36.317 38.460 -0.103 0.000 1.423 84 Y HN 0.794 nan 8.280 nan 0.000 0.418 85 Q N 2.242 121.998 119.800 -0.073 0.000 2.301 85 Q HA 0.376 4.716 4.340 -0.000 0.000 0.262 85 Q C -0.033 175.902 176.000 -0.109 0.000 1.168 85 Q CA 0.090 55.840 55.803 -0.089 0.000 0.908 85 Q CB 1.073 29.802 28.738 -0.015 0.000 1.348 85 Q HN 0.273 nan 8.270 nan 0.000 0.441 86 V N 5.822 125.598 119.914 -0.229 0.000 2.427 86 V HA 0.317 4.437 4.120 -0.000 0.000 0.286 86 V C -1.775 174.270 176.094 -0.082 0.000 1.034 86 V CA -1.793 60.433 62.300 -0.124 0.000 0.893 86 V CB 1.310 33.026 31.823 -0.180 0.000 0.982 86 V HN 0.652 nan 8.190 nan 0.000 0.452 87 P HA 0.476 nan 4.420 nan 0.000 0.278 87 P C -1.171 176.105 177.300 -0.039 0.000 1.238 87 P CA -0.260 62.808 63.100 -0.054 0.000 0.794 87 P CB 1.750 33.414 31.700 -0.059 0.000 0.955 88 V N 1.172 121.065 119.914 -0.035 0.000 2.932 88 V HA 0.360 4.480 4.120 -0.000 0.000 0.307 88 V C -0.238 175.839 176.094 -0.028 0.000 1.147 88 V CA -0.654 61.631 62.300 -0.026 0.000 0.951 88 V CB 2.333 34.145 31.823 -0.019 0.000 1.031 88 V HN 0.577 nan 8.190 nan 0.000 0.426 89 E N 1.576 121.762 120.200 -0.023 0.000 2.195 89 E HA 0.710 5.060 4.350 -0.000 0.000 0.271 89 E C -0.809 175.781 176.600 -0.016 0.000 0.923 89 E CA -0.537 55.848 56.400 -0.024 0.000 0.790 89 E CB 2.368 32.055 29.700 -0.022 0.000 1.155 89 E HN 0.671 nan 8.360 nan 0.000 0.402 90 V N 1.043 120.948 119.914 -0.016 0.000 3.336 90 V HA 0.561 4.681 4.120 -0.000 0.000 0.314 90 V C -0.001 176.089 176.094 -0.006 0.000 1.088 90 V CA -0.934 61.361 62.300 -0.009 0.000 1.033 90 V CB 1.057 32.876 31.823 -0.007 0.000 1.181 90 V HN 0.658 nan 8.190 nan 0.000 0.449 91 R N 1.520 122.019 120.500 -0.002 0.000 2.489 91 R HA 0.241 4.581 4.340 -0.000 0.000 0.287 91 R C -1.862 174.437 176.300 -0.002 0.000 1.053 91 R CA -0.941 55.159 56.100 -0.001 0.000 1.036 91 R CB 0.230 30.532 30.300 0.002 0.000 0.966 91 R HN 0.561 nan 8.270 nan 0.000 0.432 92 P HA -0.166 nan 4.420 nan 0.000 0.220 92 P C 1.368 178.661 177.300 -0.011 0.000 1.148 92 P CA 0.867 63.962 63.100 -0.009 0.000 0.803 92 P CB 0.144 31.838 31.700 -0.011 0.000 0.782 93 V N -0.083 119.828 119.914 -0.005 0.000 2.343 93 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 93 V C 2.203 178.290 176.094 -0.011 0.000 1.051 93 V CA 2.020 64.318 62.300 -0.004 0.000 1.036 93 V CB -1.671 30.155 31.823 0.004 0.000 0.654 93 V HN 0.126 nan 8.190 nan 0.000 0.451 94 R N 0.684 121.179 120.500 -0.007 0.000 2.193 94 R HA 0.068 4.408 4.340 -0.000 0.000 0.213 94 R C 2.302 178.591 176.300 -0.018 0.000 1.055 94 R CA 0.691 56.784 56.100 -0.011 0.000 0.995 94 R CB -0.598 29.706 30.300 0.006 0.000 0.893 94 R HN 0.444 nan 8.270 nan 0.000 0.459 95 R N 1.441 121.936 120.500 -0.009 0.000 2.103 95 R HA -0.120 4.220 4.340 -0.000 0.000 0.234 95 R C 1.925 178.193 176.300 -0.053 0.000 1.132 95 R CA 1.940 58.037 56.100 -0.005 0.000 0.925 95 R CB -0.754 29.548 30.300 0.003 0.000 0.842 95 R HN 0.333 nan 8.270 nan 0.000 0.430 96 N N 0.820 119.479 118.700 -0.068 0.000 2.023 96 N HA -0.260 4.480 4.740 -0.000 0.000 0.200 96 N C 1.919 177.341 175.510 -0.147 0.000 1.048 96 N CA 1.916 54.902 53.050 -0.105 0.000 0.872 96 N CB -0.645 37.802 38.487 -0.066 0.000 1.070 96 N HN 0.300 nan 8.380 nan 0.000 0.441 97 A N 1.643 124.403 122.820 -0.101 0.000 1.915 97 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 97 A C 2.539 179.983 177.584 -0.233 0.000 1.198 97 A CA 1.575 53.551 52.037 -0.102 0.000 0.647 97 A CB -1.000 17.968 19.000 -0.054 0.000 0.825 97 A HN 0.284 nan 8.150 nan 0.000 0.456 98 L N -1.125 119.908 121.223 -0.316 0.000 1.994 98 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 98 L C 3.140 179.136 176.870 -1.458 0.000 1.071 98 L CA 1.225 55.679 54.840 -0.642 0.000 0.745 98 L CB -0.711 41.226 42.059 -0.203 0.000 0.892 98 L HN 0.423 nan 8.230 nan 0.000 0.431 99 A N -0.215 122.117 122.820 -0.815 0.000 1.877 99 A HA -0.249 4.071 4.320 -0.000 0.000 0.216 99 A C 2.335 179.665 177.584 -0.425 0.000 1.186 99 A CA 1.936 53.692 52.037 -0.468 0.000 0.620 99 A CB -0.594 18.341 19.000 -0.108 0.000 0.822 99 A HN 0.345 nan 8.150 nan 0.000 0.443 100 M N -1.162 118.191 119.600 -0.410 0.000 2.106 100 M HA -0.234 4.245 4.480 -0.000 0.000 0.259 100 M C 2.417 178.657 176.300 -0.100 0.000 1.068 100 M CA 1.871 56.973 55.300 -0.330 0.000 1.100 100 M CB -0.330 32.116 32.600 -0.258 0.000 1.351 100 M HN 0.381 nan 8.290 nan 0.000 0.404 101 R N -0.624 119.671 120.500 -0.342 0.000 2.070 101 R HA -0.169 4.171 4.340 -0.000 0.000 0.233 101 R C 2.062 178.308 176.300 -0.091 0.000 1.137 101 R CA 1.760 57.710 56.100 -0.250 0.000 0.945 101 R CB -0.384 29.628 30.300 -0.480 0.000 0.845 101 R HN 0.463 nan 8.270 nan 0.000 0.430 102 W N 0.846 122.197 121.300 0.084 0.000 2.325 102 W HA -0.171 4.489 4.660 0.000 0.000 0.299 102 W C 2.078 178.635 176.519 0.064 0.000 1.215 102 W CA 0.369 57.750 57.345 0.061 0.000 1.244 102 W CB -0.938 28.546 29.460 0.041 0.000 1.140 102 W HN 0.179 nan 8.180 nan 0.000 0.523 103 I N 0.247 120.971 120.570 0.257 0.000 2.530 103 I HA -0.261 3.909 4.170 -0.000 0.000 0.257 103 I C 1.638 177.848 176.117 0.154 0.000 1.179 103 I CA 1.230 62.642 61.300 0.186 0.000 1.440 103 I CB 0.025 38.124 38.000 0.165 0.000 1.087 103 I HN -0.268 nan 8.210 nan 0.000 0.440 104 V N 0.875 120.879 119.914 0.151 0.000 2.685 104 V HA -0.054 4.066 4.120 -0.000 0.000 0.244 104 V C 2.327 178.475 176.094 0.089 0.000 1.054 104 V CA 0.894 63.258 62.300 0.107 0.000 1.076 104 V CB -0.613 31.259 31.823 0.082 0.000 0.725 104 V HN 0.341 nan 8.190 nan 0.000 0.467 105 E N 1.871 122.139 120.200 0.114 0.000 2.114 105 E HA -0.279 4.071 4.350 -0.000 0.000 0.199 105 E C 2.251 178.903 176.600 0.088 0.000 1.008 105 E CA 1.822 58.286 56.400 0.108 0.000 0.810 105 E CB -0.746 29.049 29.700 0.158 0.000 0.739 105 E HN 0.581 nan 8.360 nan 0.000 0.456 106 A N 0.795 123.674 122.820 0.098 0.000 2.121 106 A HA 0.233 4.553 4.320 -0.000 0.000 0.218 106 A C 1.219 178.838 177.584 0.059 0.000 1.154 106 A CA 1.092 53.175 52.037 0.076 0.000 0.679 106 A CB 0.057 19.107 19.000 0.083 0.000 0.795 106 A HN 0.210 nan 8.150 nan 0.000 0.458 107 A N -1.105 121.750 122.820 0.057 0.000 2.497 107 A HA 0.674 4.994 4.320 -0.000 0.000 0.280 107 A C 0.336 177.942 177.584 0.036 0.000 1.065 107 A CA -0.610 51.453 52.037 0.043 0.000 0.781 107 A CB 0.880 19.906 19.000 0.044 0.000 1.289 107 A HN 0.079 nan 8.150 nan 0.000 0.415 108 R N 1.032 121.549 120.500 0.028 0.000 2.573 108 R HA 0.256 4.596 4.340 -0.000 0.000 0.224 108 R C 1.116 177.424 176.300 0.012 0.000 0.904 108 R CA 1.104 57.216 56.100 0.020 0.000 0.995 108 R CB 0.536 30.849 30.300 0.022 0.000 1.430 108 R HN 0.756 nan 8.270 nan 0.000 0.631 109 K N -0.317 120.091 120.400 0.014 0.000 2.658 109 K HA 0.182 4.502 4.320 -0.000 0.000 0.202 109 K C 0.254 176.860 176.600 0.011 0.000 1.563 109 K CA -0.227 56.066 56.287 0.010 0.000 1.129 109 K CB 1.440 33.946 32.500 0.010 0.000 1.507 109 K HN -0.129 nan 8.250 nan 0.000 0.581 110 R N -0.935 119.574 120.500 0.015 0.000 3.266 110 R HA -0.206 4.134 4.340 -0.000 0.000 0.670 110 R C 0.683 176.991 176.300 0.014 0.000 0.242 110 R CA 1.059 57.168 56.100 0.016 0.000 2.052 110 R CB -0.807 29.506 30.300 0.020 0.000 0.785 110 R HN 0.540 nan 8.270 nan 0.000 0.650 111 G N 0.008 108.817 108.800 0.014 0.000 2.603 111 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.214 111 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.214 111 G C -0.257 174.650 174.900 0.013 0.000 1.140 111 G CA 0.446 45.554 45.100 0.013 0.000 0.800 111 G HN 0.590 nan 8.290 nan 0.000 0.533 112 D N 0.209 120.618 120.400 0.016 0.000 2.345 112 D HA 0.368 5.008 4.640 -0.000 0.000 0.247 112 D C 0.904 177.212 176.300 0.013 0.000 1.108 112 D CA -0.003 54.007 54.000 0.016 0.000 0.894 112 D CB 1.259 42.071 40.800 0.020 0.000 1.203 112 D HN -0.147 nan 8.370 nan 0.000 0.430 113 K N 0.601 121.007 120.400 0.011 0.000 2.387 113 K HA 0.283 4.603 4.320 -0.000 0.000 0.203 113 K C -0.552 176.051 176.600 0.005 0.000 1.030 113 K CA -0.171 56.120 56.287 0.008 0.000 1.099 113 K CB 0.670 33.174 32.500 0.007 0.000 0.863 113 K HN 0.165 nan 8.250 nan 0.000 0.529 114 S N 0.395 116.099 115.700 0.007 0.000 2.533 114 S HA 0.307 4.777 4.470 -0.000 0.000 0.271 114 S C 0.616 175.219 174.600 0.004 0.000 1.143 114 S CA -0.637 57.565 58.200 0.002 0.000 0.891 114 S CB 1.498 64.699 63.200 0.002 0.000 1.105 114 S HN -0.093 nan 8.310 nan 0.000 0.468 115 M N 1.360 120.957 119.600 -0.005 0.000 2.629 115 M HA -0.009 4.471 4.480 -0.000 0.000 0.257 115 M C 1.813 178.109 176.300 -0.006 0.000 1.071 115 M CA 0.725 56.021 55.300 -0.008 0.000 1.077 115 M CB -1.930 30.654 32.600 -0.027 0.000 1.423 115 M HN 0.822 nan 8.290 nan 0.000 0.508 116 A N 1.262 124.080 122.820 -0.003 0.000 1.836 116 A HA -0.124 4.196 4.320 -0.000 0.000 0.212 116 A C 2.165 179.764 177.584 0.025 0.000 1.243 116 A CA 1.262 53.306 52.037 0.012 0.000 0.620 116 A CB -1.063 17.945 19.000 0.013 0.000 0.889 116 A HN 0.430 nan 8.150 nan 0.000 0.463 117 L N -0.796 120.441 121.223 0.024 0.000 2.089 117 L HA -0.277 4.063 4.340 -0.000 0.000 0.213 117 L C 2.831 179.720 176.870 0.031 0.000 1.079 117 L CA 1.728 56.585 54.840 0.027 0.000 0.758 117 L CB -0.652 41.420 42.059 0.021 0.000 0.891 117 L HN 0.404 nan 8.230 nan 0.000 0.433 118 R N 0.340 120.858 120.500 0.029 0.000 2.151 118 R HA -0.157 4.183 4.340 -0.000 0.000 0.220 118 R C 2.230 178.557 176.300 0.045 0.000 1.120 118 R CA 1.600 57.719 56.100 0.033 0.000 0.882 118 R CB -0.745 29.571 30.300 0.028 0.000 0.806 118 R HN 0.230 nan 8.270 nan 0.000 0.440 119 L N 0.459 121.712 121.223 0.051 0.000 2.263 119 L HA -0.205 4.134 4.340 -0.000 0.000 0.216 119 L C 2.461 179.379 176.870 0.080 0.000 1.111 119 L CA 1.068 55.952 54.840 0.073 0.000 0.773 119 L CB -0.760 41.344 42.059 0.074 0.000 0.906 119 L HN 0.381 nan 8.230 nan 0.000 0.439 120 A N 0.656 123.514 122.820 0.064 0.000 1.843 120 A HA -0.104 4.216 4.320 -0.000 0.000 0.213 120 A C 2.082 179.701 177.584 0.059 0.000 1.239 120 A CA 1.068 53.144 52.037 0.065 0.000 0.606 120 A CB -0.560 18.473 19.000 0.054 0.000 0.903 120 A HN 0.357 nan 8.150 nan 0.000 0.455 121 N N -0.043 118.686 118.700 0.047 0.000 2.137 121 N HA -0.214 4.526 4.740 -0.000 0.000 0.190 121 N C 1.719 177.254 175.510 0.043 0.000 1.017 121 N CA 1.640 54.714 53.050 0.041 0.000 0.859 121 N CB -0.317 38.190 38.487 0.033 0.000 1.002 121 N HN 0.754 nan 8.380 nan 0.000 0.428 122 E N 0.753 120.982 120.200 0.049 0.000 2.031 122 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 122 E C 1.891 178.526 176.600 0.057 0.000 0.994 122 E CA 0.667 57.098 56.400 0.053 0.000 0.800 122 E CB -0.067 29.670 29.700 0.062 0.000 0.752 122 E HN 0.070 nan 8.360 nan 0.000 0.447 123 L N 0.657 121.921 121.223 0.068 0.000 2.353 123 L HA -0.076 4.264 4.340 -0.000 0.000 0.220 123 L C 2.193 179.094 176.870 0.052 0.000 1.133 123 L CA 1.437 56.319 54.840 0.070 0.000 0.798 123 L CB -0.501 41.613 42.059 0.091 0.000 0.922 123 L HN 0.056 nan 8.230 nan 0.000 0.445 124 S N -1.094 114.634 115.700 0.046 0.000 2.423 124 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 124 S C 1.501 176.117 174.600 0.027 0.000 1.014 124 S CA 1.356 59.578 58.200 0.036 0.000 0.965 124 S CB -0.223 62.997 63.200 0.034 0.000 0.785 124 S HN 0.588 nan 8.310 nan 0.000 0.495 125 D N 0.546 120.962 120.400 0.027 0.000 2.355 125 D HA 0.229 4.869 4.640 -0.000 0.000 0.206 125 D C 1.934 178.244 176.300 0.017 0.000 1.010 125 D CA 0.703 54.715 54.000 0.020 0.000 0.875 125 D CB -0.061 40.752 40.800 0.020 0.000 0.966 125 D HN 0.449 nan 8.370 nan 0.000 0.512 126 A N 1.207 124.042 122.820 0.024 0.000 1.968 126 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 126 A C 2.182 179.771 177.584 0.008 0.000 1.169 126 A CA 1.506 53.557 52.037 0.024 0.000 0.638 126 A CB -0.182 18.841 19.000 0.039 0.000 0.812 126 A HN 0.200 nan 8.150 nan 0.000 0.446 127 A N -0.969 121.853 122.820 0.003 0.000 2.218 127 A HA 0.177 4.497 4.320 -0.000 0.000 0.209 127 A C 1.110 178.684 177.584 -0.017 0.000 1.168 127 A CA 0.606 52.636 52.037 -0.012 0.000 0.804 127 A CB 0.063 19.057 19.000 -0.010 0.000 0.834 127 A HN 0.279 nan 8.150 nan 0.000 0.482 128 E N 0.098 120.292 120.200 -0.010 0.000 2.651 128 E HA 0.127 4.477 4.350 -0.000 0.000 0.208 128 E C -0.836 175.754 176.600 -0.016 0.000 0.997 128 E CA -0.514 55.877 56.400 -0.014 0.000 1.020 128 E CB -0.577 29.117 29.700 -0.009 0.000 1.052 128 E HN 0.554 nan 8.360 nan 0.000 0.465 129 N N 1.702 120.393 118.700 -0.015 0.000 2.699 129 N HA -0.215 4.525 4.740 -0.000 0.000 0.257 129 N C 0.001 175.503 175.510 -0.014 0.000 1.077 129 N CA 1.152 54.191 53.050 -0.019 0.000 0.702 129 N CB -0.870 37.595 38.487 -0.037 0.000 0.886 129 N HN 0.380 nan 8.380 nan 0.000 0.549 130 K N -2.974 117.423 120.400 -0.004 0.000 2.598 130 K HA 0.237 4.557 4.320 -0.000 0.000 0.185 130 K C 0.747 177.351 176.600 0.008 0.000 1.458 130 K CA -0.083 56.203 56.287 -0.001 0.000 1.079 130 K CB 0.192 32.691 32.500 -0.002 0.000 1.253 130 K HN 0.166 nan 8.250 nan 0.000 0.592 131 G N 1.282 110.092 108.800 0.015 0.000 2.849 131 G HA2 0.140 4.100 3.960 -0.000 0.000 0.174 131 G HA3 0.140 4.100 3.960 -0.000 0.000 0.174 131 G C 0.989 175.909 174.900 0.034 0.000 1.370 131 G CA 0.297 45.414 45.100 0.027 0.000 1.040 131 G HN 0.097 nan 8.290 nan 0.000 0.582 132 T N -1.441 113.145 114.554 0.054 0.000 2.969 132 T HA -0.054 4.296 4.350 -0.000 0.000 0.271 132 T C 2.308 177.063 174.700 0.091 0.000 1.127 132 T CA 1.734 63.882 62.100 0.080 0.000 1.102 132 T CB -0.442 68.493 68.868 0.111 0.000 0.855 132 T HN 0.743 nan 8.240 nan 0.000 0.536 133 A N 1.119 123.978 122.820 0.066 0.000 1.986 133 A HA -0.028 4.292 4.320 -0.000 0.000 0.220 133 A C 2.549 180.152 177.584 0.031 0.000 1.171 133 A CA 1.797 53.866 52.037 0.055 0.000 0.640 133 A CB -1.021 17.992 19.000 0.021 0.000 0.811 133 A HN 0.519 nan 8.150 nan 0.000 0.451 134 V N -0.183 119.736 119.914 0.008 0.000 2.548 134 V HA -0.205 3.915 4.120 -0.000 0.000 0.249 134 V C 2.112 178.169 176.094 -0.061 0.000 1.055 134 V CA 2.086 64.371 62.300 -0.024 0.000 1.065 134 V CB -0.625 31.183 31.823 -0.024 0.000 0.681 134 V HN 0.589 nan 8.190 nan 0.000 0.462 135 K N 0.298 120.667 120.400 -0.051 0.000 2.439 135 K HA -0.019 4.301 4.320 -0.000 0.000 0.197 135 K C 1.265 177.689 176.600 -0.293 0.000 1.041 135 K CA 0.632 56.825 56.287 -0.157 0.000 0.970 135 K CB 0.021 32.505 32.500 -0.026 0.000 0.773 135 K HN 0.544 nan 8.250 nan 0.000 0.479 136 K N 0.375 120.765 120.400 -0.016 0.000 4.324 136 K HA 0.187 4.507 4.320 -0.000 0.000 0.228 136 K C 1.655 178.290 176.600 0.059 0.000 1.063 136 K CA -0.751 55.640 56.287 0.173 0.000 1.901 136 K CB -0.205 32.527 32.500 0.386 0.000 2.896 136 K HN -0.188 nan 8.250 nan 0.000 0.708 137 R N 1.798 122.373 120.500 0.126 0.000 2.096 137 R HA -0.177 4.163 4.340 -0.000 0.000 0.240 137 R C 1.317 177.644 176.300 0.045 0.000 1.139 137 R CA 1.960 58.126 56.100 0.110 0.000 0.952 137 R CB -0.183 30.103 30.300 -0.024 0.000 0.854 137 R HN 0.396 nan 8.270 nan 0.000 0.436 138 E N -0.490 119.692 120.200 -0.031 0.000 2.482 138 E HA -0.116 4.234 4.350 -0.000 0.000 0.200 138 E C 0.171 176.756 176.600 -0.026 0.000 1.147 138 E CA 0.226 56.596 56.400 -0.050 0.000 0.912 138 E CB 0.176 29.845 29.700 -0.051 0.000 0.938 138 E HN 0.340 nan 8.360 nan 0.000 0.519 139 D N -1.345 119.049 120.400 -0.010 0.000 2.186 139 D HA 0.003 4.643 4.640 -0.000 0.000 0.316 139 D C 1.509 177.805 176.300 -0.007 0.000 1.071 139 D CA 0.071 54.053 54.000 -0.030 0.000 0.869 139 D CB 0.304 41.053 40.800 -0.085 0.000 1.623 139 D HN -0.006 nan 8.370 nan 0.000 0.531 140 V N 0.632 120.565 119.914 0.033 0.000 2.358 140 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 140 V C 1.764 177.885 176.094 0.046 0.000 1.047 140 V CA 1.693 64.012 62.300 0.032 0.000 1.035 140 V CB -0.455 31.419 31.823 0.084 0.000 0.658 140 V HN 0.247 nan 8.190 nan 0.000 0.452 141 H N -1.201 117.853 119.070 -0.026 0.000 2.544 141 H HA 0.125 4.681 4.556 -0.000 0.000 0.269 141 H C 2.276 177.591 175.328 -0.022 0.000 0.970 141 H CA 0.421 56.458 56.048 -0.018 0.000 1.219 141 H CB -0.039 29.715 29.762 -0.014 0.000 1.421 141 H HN 0.060 nan 8.280 nan 0.000 0.555 142 R N 0.856 121.412 120.500 0.094 0.000 2.080 142 R HA -0.147 4.193 4.340 -0.000 0.000 0.236 142 R C 2.151 178.461 176.300 0.018 0.000 1.137 142 R CA 1.380 57.501 56.100 0.036 0.000 0.943 142 R CB -0.539 29.767 30.300 0.010 0.000 0.846 142 R HN 0.329 nan 8.270 nan 0.000 0.431 143 M N 0.918 120.521 119.600 0.005 0.000 2.115 143 M HA -0.114 4.366 4.480 -0.000 0.000 0.258 143 M C 0.499 176.793 176.300 -0.010 0.000 1.071 143 M CA 1.813 57.108 55.300 -0.008 0.000 1.100 143 M CB -1.153 31.434 32.600 -0.021 0.000 1.292 143 M HN 0.079 nan 8.290 nan 0.000 0.415 144 A N 1.243 124.051 122.820 -0.020 0.000 2.531 144 A HA 0.083 4.403 4.320 -0.000 0.000 0.236 144 A C 0.540 178.113 177.584 -0.018 0.000 1.062 144 A CA 0.755 52.769 52.037 -0.039 0.000 0.760 144 A CB -0.438 18.505 19.000 -0.095 0.000 0.995 144 A HN 0.721 nan 8.150 nan 0.000 0.501 145 E N -0.475 119.710 120.200 -0.025 0.000 3.181 145 E HA -0.263 4.087 4.350 -0.000 0.000 0.293 145 E C 0.407 176.999 176.600 -0.013 0.000 0.936 145 E CA 0.870 57.257 56.400 -0.021 0.000 0.975 145 E CB -1.970 27.720 29.700 -0.015 0.000 1.496 145 E HN 1.510 nan 8.360 nan 0.000 0.429 146 A N -0.808 122.006 122.820 -0.009 0.000 2.691 146 A HA 0.168 4.488 4.320 -0.000 0.000 0.185 146 A C 0.807 178.391 177.584 -0.000 0.000 1.435 146 A CA -0.108 51.927 52.037 -0.003 0.000 1.075 146 A CB 0.387 19.387 19.000 0.001 0.000 1.297 146 A HN 0.166 nan 8.150 nan 0.000 0.502 147 N N 0.214 118.913 118.700 -0.002 0.000 2.187 147 N HA 0.097 4.837 4.740 -0.000 0.000 0.212 147 N C -0.494 175.022 175.510 0.009 0.000 1.152 147 N CA -0.183 52.870 53.050 0.004 0.000 0.872 147 N CB 0.530 39.017 38.487 -0.001 0.000 1.025 147 N HN 0.325 nan 8.380 nan 0.000 0.514 148 K N 0.964 121.366 120.400 0.003 0.000 2.412 148 K HA 0.168 4.488 4.320 -0.000 0.000 0.281 148 K C 0.363 176.985 176.600 0.037 0.000 1.027 148 K CA -0.032 56.261 56.287 0.010 0.000 0.989 148 K CB 1.174 33.664 32.500 -0.018 0.000 0.935 148 K HN 0.046 nan 8.250 nan 0.000 0.475 149 A N 4.067 126.937 122.820 0.083 0.000 2.508 149 A HA 0.231 4.551 4.320 -0.000 0.000 0.257 149 A C -0.281 177.444 177.584 0.234 0.000 1.226 149 A CA -0.182 51.930 52.037 0.125 0.000 0.947 149 A CB 0.165 19.239 19.000 0.124 0.000 1.079 149 A HN 0.715 nan 8.150 nan 0.000 0.531 150 F N -1.297 118.658 119.950 0.007 0.000 2.641 150 F HA 0.631 5.158 4.527 -0.000 0.000 0.308 150 F C -0.072 175.716 175.800 -0.020 0.000 1.105 150 F CA -0.733 57.281 58.000 0.024 0.000 0.964 150 F CB 0.931 39.950 39.000 0.032 0.000 1.294 150 F HN 0.110 nan 8.300 nan 0.000 0.442 151 A N 0.000 122.327 122.820 -0.822 0.000 2.254 151 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 151 A CA 0.000 51.541 52.037 -0.826 0.000 0.836 151 A CB 0.000 18.682 19.000 -0.530 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486