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 1shx_1_B DATA FIRST_RESID 32 DATA SEQUENCE VADRYAVYWN SSNPRFQRGD YHIDVcINDY LDVFcPHYED SVPEDKTERY DATA SEQUENCE VLYMVNFDGY SAcDHTSKGF KRWEcNRPHS PNGPLKFSEK FQLFTPFSLG DATA SEQUENCE FEFRPGREYF YISSAIPXDN GRRScLKLKV FVRPTNScM 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 32 V HA 0.000 nan 4.120 nan 0.000 0.244 32 V C 0.000 175.821 176.094 -0.454 0.000 1.182 32 V CA 0.000 62.082 62.300 -0.363 0.000 1.235 32 V CB 0.000 31.639 31.823 -0.307 0.000 1.184 33 A N -0.760 121.924 122.820 -0.227 0.000 2.140 33 A HA 0.237 4.557 4.320 -0.000 0.000 0.209 33 A C 1.487 179.045 177.584 -0.043 0.000 1.181 33 A CA 1.421 53.398 52.037 -0.101 0.000 0.824 33 A CB 0.082 19.066 19.000 -0.026 0.000 0.879 33 A HN 0.460 nan 8.150 nan 0.000 0.480 34 D N -1.011 119.352 120.400 -0.061 0.000 2.482 34 D HA 0.160 4.800 4.640 -0.000 0.000 0.251 34 D C 0.441 176.824 176.300 0.138 0.000 1.073 34 D CA 0.382 54.433 54.000 0.086 0.000 0.892 34 D CB 0.407 41.269 40.800 0.104 0.000 1.202 34 D HN 0.213 nan 8.370 nan 0.000 0.496 35 R N 0.318 120.786 120.500 -0.053 0.000 2.599 35 R HA 0.439 4.778 4.340 -0.000 0.000 0.295 35 R C -1.224 174.964 176.300 -0.186 0.000 0.963 35 R CA -0.631 55.480 56.100 0.020 0.000 0.883 35 R CB 1.844 32.143 30.300 -0.001 0.000 1.171 35 R HN -0.071 nan 8.270 nan 0.000 0.450 36 Y N 0.585 120.960 120.300 0.126 0.000 2.388 36 Y HA 0.375 4.924 4.550 -0.000 0.000 0.328 36 Y C 0.239 176.204 175.900 0.109 0.000 0.963 36 Y CA -0.642 57.525 58.100 0.112 0.000 1.240 36 Y CB 2.000 40.523 38.460 0.106 0.000 1.118 36 Y HN 0.656 nan 8.280 nan 0.000 0.484 37 A N 3.316 126.271 122.820 0.225 0.000 2.366 37 A HA 0.651 4.971 4.320 -0.000 0.000 0.272 37 A C -0.737 176.978 177.584 0.219 0.000 1.135 37 A CA -0.426 51.755 52.037 0.240 0.000 0.804 37 A CB 0.292 19.431 19.000 0.232 0.000 1.064 37 A HN 0.521 nan 8.150 nan 0.000 0.499 38 V N 3.819 123.833 119.914 0.167 0.000 2.407 38 V HA 0.213 4.333 4.120 -0.000 0.000 0.291 38 V C -1.269 174.969 176.094 0.242 0.000 1.018 38 V CA -0.283 62.164 62.300 0.245 0.000 0.842 38 V CB 0.996 32.925 31.823 0.176 0.000 0.996 38 V HN 0.783 nan 8.190 nan 0.000 0.426 39 Y N 3.813 124.401 120.300 0.481 0.000 2.595 39 Y HA 0.205 4.755 4.550 -0.000 0.000 0.347 39 Y C 0.341 176.537 175.900 0.493 0.000 1.025 39 Y CA -0.163 58.185 58.100 0.415 0.000 1.295 39 Y CB 0.707 39.298 38.460 0.218 0.000 1.147 39 Y HN 0.688 nan 8.280 nan 0.000 0.515 40 W N 7.511 128.969 121.300 0.263 0.000 2.351 40 W HA 0.133 4.793 4.660 -0.000 0.000 0.421 40 W C -0.843 175.588 176.519 -0.147 0.000 1.000 40 W CA -0.122 57.145 57.345 -0.131 0.000 1.610 40 W CB -0.264 29.076 29.460 -0.200 0.000 1.700 40 W HN 0.744 nan 8.180 nan 0.000 0.351 41 N N 0.140 118.799 118.700 -0.068 0.000 2.598 41 N HA 0.069 4.809 4.740 -0.000 0.000 0.263 41 N C 0.189 175.724 175.510 0.042 0.000 1.254 41 N CA -0.151 52.974 53.050 0.126 0.000 0.863 41 N CB 0.908 39.539 38.487 0.239 0.000 1.586 41 N HN -0.077 nan 8.380 nan 0.000 0.491 42 S N 0.093 115.870 115.700 0.129 0.000 2.493 42 S HA -0.120 4.350 4.470 -0.000 0.000 0.243 42 S C 0.825 175.498 174.600 0.121 0.000 0.991 42 S CA 1.200 59.470 58.200 0.117 0.000 0.957 42 S CB -0.627 62.671 63.200 0.164 0.000 0.756 42 S HN 0.506 nan 8.310 nan 0.000 0.521 43 S N 1.660 117.435 115.700 0.125 0.000 2.524 43 S HA 0.195 4.665 4.470 -0.000 0.000 0.216 43 S C 0.589 175.243 174.600 0.090 0.000 0.987 43 S CA -0.329 57.928 58.200 0.096 0.000 0.909 43 S CB -0.428 62.820 63.200 0.080 0.000 0.781 43 S HN 0.655 nan 8.310 nan 0.000 0.521 44 N N 2.725 121.512 118.700 0.144 0.000 2.452 44 N HA 0.108 4.848 4.740 -0.000 0.000 0.266 44 N C -2.117 173.456 175.510 0.105 0.000 1.175 44 N CA -1.761 51.384 53.050 0.158 0.000 0.945 44 N CB 1.256 39.956 38.487 0.355 0.000 1.063 44 N HN -0.053 nan 8.380 nan 0.000 0.472 45 P HA -0.118 nan 4.420 nan 0.000 0.216 45 P C 1.131 178.380 177.300 -0.085 0.000 1.153 45 P CA 1.198 64.283 63.100 -0.026 0.000 0.858 45 P CB 0.302 31.971 31.700 -0.053 0.000 0.789 46 R N -1.741 118.626 120.500 -0.221 0.000 2.127 46 R HA -0.090 4.250 4.340 -0.000 0.000 0.238 46 R C 2.118 178.211 176.300 -0.345 0.000 1.134 46 R CA 1.238 57.040 56.100 -0.495 0.000 0.975 46 R CB -1.054 28.534 30.300 -1.187 0.000 0.865 46 R HN 0.291 nan 8.270 nan 0.000 0.447 47 F N 1.068 120.985 119.950 -0.055 0.000 2.270 47 F HA -0.014 4.513 4.527 -0.000 0.000 0.295 47 F C 2.669 178.448 175.800 -0.034 0.000 1.087 47 F CA 0.752 58.738 58.000 -0.022 0.000 1.365 47 F CB -0.279 38.652 39.000 -0.115 0.000 1.056 47 F HN -0.123 nan 8.300 nan 0.000 0.506 48 Q N 0.490 120.379 119.800 0.148 0.000 2.096 48 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 48 Q C 2.219 178.256 176.000 0.062 0.000 0.982 48 Q CA 1.361 57.218 55.803 0.090 0.000 0.850 48 Q CB -0.465 28.309 28.738 0.059 0.000 0.901 48 Q HN 0.401 nan 8.270 nan 0.000 0.422 49 R N -0.818 119.702 120.500 0.033 0.000 2.293 49 R HA -0.084 4.256 4.340 -0.000 0.000 0.219 49 R C 1.468 177.799 176.300 0.052 0.000 1.091 49 R CA 0.678 56.793 56.100 0.025 0.000 1.004 49 R CB -0.181 30.114 30.300 -0.008 0.000 0.865 49 R HN 0.454 nan 8.270 nan 0.000 0.469 50 G N 1.981 110.827 108.800 0.076 0.000 2.189 50 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.267 50 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.267 50 G C 0.080 175.056 174.900 0.127 0.000 0.975 50 G CA 0.770 45.923 45.100 0.089 0.000 0.644 50 G HN 0.580 nan 8.290 nan 0.000 0.537 51 D N -1.420 119.070 120.400 0.150 0.000 2.740 51 D HA 0.226 4.866 4.640 -0.000 0.000 0.301 51 D C 0.094 176.584 176.300 0.317 0.000 1.408 51 D CA -1.080 53.058 54.000 0.230 0.000 0.808 51 D CB -0.491 40.412 40.800 0.172 0.000 1.128 51 D HN 0.173 nan 8.370 nan 0.000 0.465 52 Y N 3.871 124.206 120.300 0.059 0.000 2.745 52 Y HA 0.193 4.743 4.550 -0.000 0.000 0.335 52 Y C 0.097 176.066 175.900 0.114 0.000 1.212 52 Y CA -0.292 57.769 58.100 -0.065 0.000 1.535 52 Y CB -0.197 37.989 38.460 -0.457 0.000 1.220 52 Y HN 0.303 nan 8.280 nan 0.000 0.531 53 H N 6.594 125.878 119.070 0.357 0.000 2.930 53 H HA 0.663 5.219 4.556 -0.000 0.000 0.371 53 H C -1.230 174.190 175.328 0.154 0.000 1.169 53 H CA -1.222 54.939 56.048 0.189 0.000 1.157 53 H CB 1.525 31.365 29.762 0.130 0.000 1.789 53 H HN 0.629 nan 8.280 nan 0.000 0.547 54 I N -0.437 120.136 120.570 0.006 0.000 2.865 54 I HA 0.496 4.666 4.170 -0.000 0.000 0.302 54 I C -1.426 174.615 176.117 -0.127 0.000 1.140 54 I CA -0.935 60.289 61.300 -0.128 0.000 1.021 54 I CB 3.051 40.934 38.000 -0.195 0.000 1.233 54 I HN 0.309 nan 8.210 nan 0.000 0.427 55 D N 4.873 125.179 120.400 -0.156 0.000 2.217 55 D HA 0.588 5.228 4.640 -0.000 0.000 0.243 55 D C -0.238 175.845 176.300 -0.363 0.000 1.054 55 D CA -0.056 53.886 54.000 -0.097 0.000 0.838 55 D CB 2.778 43.623 40.800 0.076 0.000 1.162 55 D HN 0.605 nan 8.370 nan 0.000 0.472 56 V N -1.312 118.349 119.914 -0.422 0.000 3.167 56 V HA 0.707 4.827 4.120 -0.000 0.000 0.310 56 V C -0.459 175.469 176.094 -0.277 0.000 1.207 56 V CA -0.751 61.263 62.300 -0.477 0.000 1.059 56 V CB 1.773 33.113 31.823 -0.805 0.000 1.079 56 V HN 0.604 nan 8.190 nan 0.000 0.446 57 c N 1.516 120.043 118.600 -0.121 0.000 2.486 57 c HA 0.657 5.226 4.570 -0.000 0.000 0.348 57 c C 0.273 174.328 174.090 -0.058 0.000 1.203 57 c CA -0.738 55.548 56.329 -0.072 0.000 1.911 57 c CB 1.099 43.620 42.510 0.018 0.000 2.340 57 c HN 0.796 nan 8.230 nan 0.000 0.511 58 I N 3.493 124.041 120.570 -0.037 0.000 2.815 58 I HA 0.026 4.196 4.170 -0.000 0.000 0.291 58 I C 0.814 176.944 176.117 0.023 0.000 1.209 58 I CA 1.138 62.444 61.300 0.009 0.000 1.431 58 I CB -0.154 37.861 38.000 0.024 0.000 1.351 58 I HN 0.796 nan 8.210 nan 0.000 0.585 59 N N 2.431 121.137 118.700 0.009 0.000 2.965 59 N HA -0.161 4.579 4.740 -0.000 0.000 0.232 59 N C -0.008 175.449 175.510 -0.089 0.000 0.913 59 N CA 0.775 53.787 53.050 -0.062 0.000 0.981 59 N CB -0.955 37.529 38.487 -0.005 0.000 1.077 59 N HN 0.577 nan 8.380 nan 0.000 0.589 60 D N -0.437 119.997 120.400 0.057 0.000 2.398 60 D HA 0.374 5.014 4.640 -0.000 0.000 0.247 60 D C 0.275 176.650 176.300 0.125 0.000 1.227 60 D CA 0.326 54.449 54.000 0.205 0.000 0.980 60 D CB 0.323 41.327 40.800 0.339 0.000 1.106 60 D HN 0.036 nan 8.370 nan 0.000 0.493 61 Y N -0.353 120.102 120.300 0.258 0.000 2.485 61 Y HA 0.434 4.984 4.550 -0.000 0.000 0.345 61 Y C -0.227 175.804 175.900 0.218 0.000 0.998 61 Y CA -1.169 56.996 58.100 0.110 0.000 1.059 61 Y CB 1.535 40.003 38.460 0.014 0.000 1.234 61 Y HN 0.083 nan 8.280 nan 0.000 0.461 62 L N 3.421 124.766 121.223 0.202 0.000 2.313 62 L HA 0.585 4.925 4.340 -0.000 0.000 0.283 62 L C -1.283 175.565 176.870 -0.037 0.000 1.013 62 L CA -0.476 54.472 54.840 0.179 0.000 0.816 62 L CB 1.115 43.263 42.059 0.148 0.000 1.236 62 L HN 0.516 nan 8.230 nan 0.000 0.419 63 D N 4.796 125.158 120.400 -0.063 0.000 2.381 63 D HA 0.355 4.995 4.640 -0.000 0.000 0.235 63 D C -0.811 175.240 176.300 -0.415 0.000 1.068 63 D CA -0.024 53.784 54.000 -0.319 0.000 0.832 63 D CB 2.246 42.856 40.800 -0.316 0.000 1.101 63 D HN 0.314 nan 8.370 nan 0.000 0.515 64 V N 3.462 123.028 119.914 -0.581 0.000 2.370 64 V HA 0.356 4.476 4.120 -0.000 0.000 0.279 64 V C -0.225 175.541 176.094 -0.546 0.000 1.029 64 V CA -0.643 61.401 62.300 -0.428 0.000 0.870 64 V CB 0.519 32.048 31.823 -0.490 0.000 0.984 64 V HN 0.295 nan 8.190 nan 0.000 0.451 65 F N 2.902 122.707 119.950 -0.241 0.000 2.411 65 F HA 0.476 5.003 4.527 -0.000 0.000 0.352 65 F C 0.712 176.512 175.800 0.000 0.000 1.123 65 F CA -0.395 57.479 58.000 -0.209 0.000 1.044 65 F CB 1.008 39.766 39.000 -0.404 0.000 1.135 65 F HN 0.395 nan 8.300 nan 0.000 0.461 66 c N 3.952 122.643 118.600 0.152 0.000 2.595 66 c HA 0.327 4.897 4.570 -0.000 0.000 0.384 66 c C -1.908 172.331 174.090 0.249 0.000 1.289 66 c CA -1.178 55.280 56.329 0.214 0.000 2.372 66 c CB 0.253 42.865 42.510 0.170 0.000 2.593 66 c HN 0.524 nan 8.230 nan 0.000 0.639 67 P HA 0.105 nan 4.420 nan 0.000 0.264 67 P C -0.851 176.482 177.300 0.054 0.000 1.183 67 P CA 0.874 64.065 63.100 0.152 0.000 0.763 67 P CB 0.194 32.075 31.700 0.300 0.000 0.807 68 H N 1.882 120.730 119.070 -0.370 0.000 2.806 68 H HA 0.608 5.164 4.556 -0.000 0.000 0.367 68 H C -1.316 173.650 175.328 -0.604 0.000 1.136 68 H CA -0.428 55.449 56.048 -0.285 0.000 1.178 68 H CB 0.789 30.501 29.762 -0.084 0.000 1.718 68 H HN 0.282 nan 8.280 nan 0.000 0.540 69 Y N 0.340 120.298 120.300 -0.571 0.000 2.609 69 Y HA 0.302 4.852 4.550 -0.000 0.000 0.342 69 Y C 0.012 175.798 175.900 -0.189 0.000 1.058 69 Y CA -1.149 56.785 58.100 -0.277 0.000 1.055 69 Y CB 1.360 39.711 38.460 -0.183 0.000 1.292 69 Y HN 0.553 nan 8.280 nan 0.000 0.476 70 E N 1.224 121.516 120.200 0.154 0.000 2.373 70 E HA 0.025 4.375 4.350 -0.000 0.000 0.263 70 E C -0.185 176.520 176.600 0.176 0.000 1.073 70 E CA -0.234 56.242 56.400 0.127 0.000 0.894 70 E CB 0.728 30.484 29.700 0.093 0.000 1.008 70 E HN 0.643 nan 8.360 nan 0.000 0.420 71 D N 0.904 121.351 120.400 0.079 0.000 2.265 71 D HA -0.139 4.501 4.640 -0.000 0.000 0.208 71 D C 1.714 177.991 176.300 -0.039 0.000 0.977 71 D CA 1.283 55.246 54.000 -0.061 0.000 0.871 71 D CB -0.094 40.651 40.800 -0.093 0.000 0.925 71 D HN 0.363 nan 8.370 nan 0.000 0.485 72 S N -0.048 115.664 115.700 0.020 0.000 2.603 72 S HA 0.003 4.473 4.470 -0.000 0.000 0.229 72 S C 0.855 175.471 174.600 0.028 0.000 0.972 72 S CA -0.198 58.011 58.200 0.015 0.000 0.935 72 S CB -0.104 63.111 63.200 0.024 0.000 0.769 72 S HN -0.088 nan 8.310 nan 0.000 0.536 73 V N 4.482 124.433 119.914 0.063 0.000 2.432 73 V HA 0.281 4.401 4.120 -0.000 0.000 0.275 73 V C -1.302 174.783 176.094 -0.016 0.000 1.043 73 V CA -1.894 60.426 62.300 0.034 0.000 0.925 73 V CB 1.010 32.860 31.823 0.046 0.000 0.985 73 V HN 0.261 nan 8.190 nan 0.000 0.466 74 P HA -0.109 nan 4.420 nan 0.000 0.301 74 P C 0.756 178.017 177.300 -0.065 0.000 1.445 74 P CA 0.567 63.639 63.100 -0.046 0.000 0.741 74 P CB 0.063 31.742 31.700 -0.035 0.000 1.426 75 E N -0.542 119.610 120.200 -0.080 0.000 4.361 75 E HA -0.315 4.035 4.350 -0.000 0.000 0.195 75 E C 1.236 177.770 176.600 -0.110 0.000 1.320 75 E CA 2.221 58.571 56.400 -0.084 0.000 2.239 75 E CB -1.957 27.718 29.700 -0.042 0.000 1.897 75 E HN 0.365 nan 8.360 nan 0.000 0.308 76 D N 0.637 120.992 120.400 -0.074 0.000 2.254 76 D HA -0.185 4.455 4.640 -0.000 0.000 0.201 76 D C 1.301 177.554 176.300 -0.079 0.000 0.998 76 D CA 1.505 55.468 54.000 -0.062 0.000 0.885 76 D CB -0.174 40.602 40.800 -0.040 0.000 0.915 76 D HN 0.399 nan 8.370 nan 0.000 0.460 77 K N -0.015 120.317 120.400 -0.113 0.000 2.399 77 K HA 0.112 4.432 4.320 -0.000 0.000 0.204 77 K C 0.125 176.567 176.600 -0.262 0.000 1.023 77 K CA -0.024 56.190 56.287 -0.122 0.000 1.127 77 K CB 1.069 33.524 32.500 -0.074 0.000 0.856 77 K HN -0.137 nan 8.250 nan 0.000 0.514 78 T N 2.389 116.721 114.554 -0.370 0.000 2.743 78 T HA 0.136 4.486 4.350 -0.000 0.000 0.293 78 T C -0.309 174.233 174.700 -0.264 0.000 0.945 78 T CA -0.270 61.449 62.100 -0.634 0.000 1.030 78 T CB 0.868 69.397 68.868 -0.566 0.000 0.912 78 T HN 0.099 nan 8.240 nan 0.000 0.483 79 E N 3.310 123.479 120.200 -0.051 0.000 2.283 79 E HA 0.429 4.779 4.350 -0.000 0.000 0.278 79 E C -0.012 176.493 176.600 -0.158 0.000 1.027 79 E CA -0.513 55.830 56.400 -0.095 0.000 0.843 79 E CB 1.218 30.975 29.700 0.095 0.000 1.062 79 E HN 0.386 nan 8.360 nan 0.000 0.401 80 R N 2.446 122.690 120.500 -0.428 0.000 2.673 80 R HA 0.495 4.835 4.340 -0.000 0.000 0.281 80 R C -1.325 174.671 176.300 -0.507 0.000 0.991 80 R CA -0.839 55.096 56.100 -0.273 0.000 0.896 80 R CB 1.383 31.602 30.300 -0.135 0.000 1.201 80 R HN 0.485 nan 8.270 nan 0.000 0.457 81 Y N -0.439 119.878 120.300 0.028 0.000 2.615 81 Y HA 0.461 5.011 4.550 -0.000 0.000 0.341 81 Y C -0.466 175.367 175.900 -0.112 0.000 1.089 81 Y CA -0.985 57.102 58.100 -0.021 0.000 1.049 81 Y CB 2.037 40.479 38.460 -0.030 0.000 1.296 81 Y HN 0.156 nan 8.280 nan 0.000 0.470 82 V N 3.560 123.488 119.914 0.023 0.000 2.459 82 V HA 0.456 4.576 4.120 -0.000 0.000 0.295 82 V C -0.589 175.279 176.094 -0.377 0.000 1.029 82 V CA -0.834 61.321 62.300 -0.241 0.000 0.874 82 V CB 1.553 33.178 31.823 -0.329 0.000 0.985 82 V HN 0.494 nan 8.190 nan 0.000 0.438 83 L N 5.313 126.229 121.223 -0.511 0.000 2.307 83 L HA 0.611 4.951 4.340 -0.000 0.000 0.284 83 L C -1.173 175.349 176.870 -0.580 0.000 1.023 83 L CA -0.576 53.980 54.840 -0.473 0.000 0.810 83 L CB 1.360 43.170 42.059 -0.415 0.000 1.231 83 L HN 0.554 nan 8.230 nan 0.000 0.423 84 Y N 1.850 122.022 120.300 -0.213 0.000 2.524 84 Y HA 0.520 5.070 4.550 -0.000 0.000 0.344 84 Y C 0.121 175.878 175.900 -0.239 0.000 1.012 84 Y CA -0.740 57.210 58.100 -0.251 0.000 1.068 84 Y CB 2.302 40.700 38.460 -0.103 0.000 1.249 84 Y HN 0.486 nan 8.280 nan 0.000 0.468 85 M N 4.142 123.531 119.600 -0.352 0.000 2.300 85 M HA 0.720 5.200 4.480 -0.000 0.000 0.348 85 M C -1.291 174.916 176.300 -0.155 0.000 1.151 85 M CA -0.648 54.360 55.300 -0.487 0.000 1.046 85 M CB 0.731 32.761 32.600 -0.949 0.000 1.647 85 M HN 0.615 nan 8.290 nan 0.000 0.451 86 V N 1.733 121.654 119.914 0.013 0.000 3.167 86 V HA 0.698 4.818 4.120 -0.000 0.000 0.310 86 V C -0.874 175.338 176.094 0.197 0.000 1.207 86 V CA -1.128 61.247 62.300 0.125 0.000 1.059 86 V CB 1.666 33.568 31.823 0.132 0.000 1.079 86 V HN 0.966 nan 8.190 nan 0.000 0.446 87 N N -0.311 118.473 118.700 0.141 0.000 2.405 87 N HA 0.267 5.007 4.740 -0.000 0.000 0.269 87 N C 0.471 175.932 175.510 -0.080 0.000 1.249 87 N CA -0.467 52.662 53.050 0.130 0.000 0.974 87 N CB 0.092 38.637 38.487 0.097 0.000 1.204 87 N HN 0.738 nan 8.380 nan 0.000 0.565 88 F N 0.300 119.979 119.950 -0.452 0.000 2.095 88 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 88 F C 1.323 176.943 175.800 -0.300 0.000 1.104 88 F CA 1.789 59.314 58.000 -0.792 0.000 1.232 88 F CB -0.380 38.252 39.000 -0.613 0.000 0.987 88 F HN 0.439 nan 8.300 nan 0.000 0.475 89 D N -0.050 120.193 120.400 -0.261 0.000 2.104 89 D HA -0.133 4.507 4.640 -0.000 0.000 0.194 89 D C 2.534 178.701 176.300 -0.221 0.000 0.994 89 D CA 1.569 55.410 54.000 -0.265 0.000 0.830 89 D CB -1.184 39.557 40.800 -0.098 0.000 0.959 89 D HN 0.430 nan 8.370 nan 0.000 0.452 90 G N -0.360 108.366 108.800 -0.124 0.000 2.442 90 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.219 90 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.219 90 G C 1.614 176.485 174.900 -0.048 0.000 1.141 90 G CA 0.901 45.960 45.100 -0.069 0.000 0.763 90 G HN 0.375 nan 8.290 nan 0.000 0.554 91 Y N 1.983 122.150 120.300 -0.221 0.000 2.163 91 Y HA -0.121 4.428 4.550 -0.000 0.000 0.288 91 Y C 3.014 178.784 175.900 -0.217 0.000 1.136 91 Y CA 2.021 60.026 58.100 -0.158 0.000 1.147 91 Y CB -0.132 38.192 38.460 -0.226 0.000 0.987 91 Y HN 0.215 nan 8.280 nan 0.000 0.509 92 S N 0.430 115.963 115.700 -0.278 0.000 2.383 92 S HA -0.110 4.360 4.470 -0.000 0.000 0.227 92 S C 1.954 176.408 174.600 -0.244 0.000 1.026 92 S CA 1.024 59.020 58.200 -0.340 0.000 0.981 92 S CB -0.570 62.316 63.200 -0.523 0.000 0.818 92 S HN 0.602 nan 8.310 nan 0.000 0.472 93 A N -0.399 122.300 122.820 -0.201 0.000 2.251 93 A HA 0.311 4.631 4.320 -0.000 0.000 0.209 93 A C 1.058 178.584 177.584 -0.096 0.000 1.187 93 A CA -0.084 51.874 52.037 -0.131 0.000 0.823 93 A CB -0.878 18.053 19.000 -0.115 0.000 0.846 93 A HN 0.517 nan 8.150 nan 0.000 0.486 94 c N 0.799 119.336 118.600 -0.104 0.000 4.167 94 c HA -0.130 4.440 4.570 -0.000 0.000 0.302 94 c C -0.020 174.076 174.090 0.009 0.000 1.384 94 c CA 0.836 57.146 56.329 -0.032 0.000 2.041 94 c CB -2.469 40.034 42.510 -0.012 0.000 1.303 94 c HN 0.750 nan 8.230 nan 0.000 0.718 95 D N -0.160 120.220 120.400 -0.033 0.000 2.414 95 D HA 0.331 4.971 4.640 -0.000 0.000 0.232 95 D C 0.976 177.208 176.300 -0.114 0.000 1.070 95 D CA -0.375 53.568 54.000 -0.096 0.000 0.839 95 D CB 0.581 41.311 40.800 -0.118 0.000 1.079 95 D HN 0.671 nan 8.370 nan 0.000 0.521 96 H N 1.298 120.219 119.070 -0.249 0.000 2.594 96 H HA 0.222 4.778 4.556 -0.000 0.000 0.279 96 H C 0.191 175.311 175.328 -0.347 0.000 1.042 96 H CA -0.162 55.627 56.048 -0.433 0.000 1.177 96 H CB -0.009 29.094 29.762 -1.099 0.000 1.524 96 H HN 0.223 nan 8.280 nan 0.000 0.537 97 T N -0.249 113.991 114.554 -0.524 0.000 2.983 97 T HA -0.012 4.338 4.350 -0.000 0.000 0.250 97 T C 2.096 176.699 174.700 -0.162 0.000 1.037 97 T CA 0.890 62.781 62.100 -0.348 0.000 1.142 97 T CB 0.071 68.730 68.868 -0.348 0.000 0.876 97 T HN 0.257 nan 8.240 nan 0.000 0.455 98 S N 0.933 116.552 115.700 -0.136 0.000 2.345 98 S HA 0.090 4.560 4.470 -0.000 0.000 0.220 98 S C 0.889 175.467 174.600 -0.035 0.000 1.031 98 S CA 0.967 59.122 58.200 -0.074 0.000 0.996 98 S CB -0.017 63.142 63.200 -0.068 0.000 0.882 98 S HN 0.306 nan 8.310 nan 0.000 0.445 99 K N 0.155 120.543 120.400 -0.020 0.000 2.656 99 K HA 0.515 4.835 4.320 -0.000 0.000 0.253 99 K C -0.587 176.061 176.600 0.080 0.000 1.002 99 K CA -0.127 56.178 56.287 0.029 0.000 0.880 99 K CB 1.556 34.075 32.500 0.031 0.000 1.232 99 K HN 0.388 nan 8.250 nan 0.000 0.456 100 G N 2.023 110.912 108.800 0.148 0.000 2.341 100 G HA2 0.396 4.356 3.960 -0.000 0.000 0.293 100 G HA3 0.396 4.356 3.960 -0.000 0.000 0.293 100 G C -2.131 173.036 174.900 0.444 0.000 1.298 100 G CA -0.890 44.380 45.100 0.284 0.000 0.868 100 G HN 0.369 nan 8.290 nan 0.000 0.540 101 F N -1.475 118.523 119.950 0.081 0.000 2.654 101 F HA 0.806 5.333 4.527 -0.000 0.000 0.308 101 F C -0.413 175.441 175.800 0.089 0.000 1.108 101 F CA -1.873 56.188 58.000 0.102 0.000 0.957 101 F CB 1.658 40.656 39.000 -0.004 0.000 1.309 101 F HN 0.584 nan 8.300 nan 0.000 0.446 102 K N 2.207 122.665 120.400 0.097 0.000 2.416 102 K HA 0.208 4.527 4.320 -0.000 0.000 0.283 102 K C 0.105 176.375 176.600 -0.551 0.000 1.037 102 K CA -0.168 55.881 56.287 -0.396 0.000 0.995 102 K CB 0.627 32.932 32.500 -0.325 0.000 0.938 102 K HN 0.788 nan 8.250 nan 0.000 0.475 103 R N 3.294 123.284 120.500 -0.849 0.000 2.140 103 R HA 0.180 4.520 4.340 -0.000 0.000 0.200 103 R C 0.063 175.577 176.300 -1.309 0.000 1.069 103 R CA 0.831 56.192 56.100 -1.232 0.000 1.088 103 R CB 0.263 29.453 30.300 -1.849 0.000 1.012 103 R HN 0.643 nan 8.270 nan 0.000 0.500 104 W N 0.613 121.525 121.300 -0.647 0.000 3.107 104 W HA 0.469 5.129 4.660 -0.000 0.000 0.331 104 W C -0.631 175.439 176.519 -0.749 0.000 1.204 104 W CA -0.808 55.949 57.345 -0.980 0.000 1.184 104 W CB 1.081 29.701 29.460 -1.400 0.000 1.421 104 W HN -0.100 nan 8.180 nan 0.000 0.544 105 E N 0.796 120.746 120.200 -0.417 0.000 2.145 105 E HA 0.359 4.709 4.350 -0.000 0.000 0.262 105 E C -1.071 175.585 176.600 0.094 0.000 0.883 105 E CA -0.222 56.093 56.400 -0.142 0.000 0.748 105 E CB 1.089 30.739 29.700 -0.083 0.000 1.140 105 E HN 0.302 nan 8.360 nan 0.000 0.417 106 c N 4.949 123.613 118.600 0.107 0.000 2.298 106 c HA 0.186 4.755 4.570 -0.000 0.000 0.451 106 c C 0.658 174.828 174.090 0.132 0.000 1.028 106 c CA -0.666 55.786 56.329 0.205 0.000 1.324 106 c CB -1.927 40.709 42.510 0.210 0.000 1.534 106 c HN 0.579 nan 8.230 nan 0.000 0.528 107 N N 0.212 118.987 118.700 0.124 0.000 2.235 107 N HA 0.060 4.799 4.740 -0.000 0.000 0.231 107 N C 0.105 175.664 175.510 0.081 0.000 1.177 107 N CA -0.140 52.956 53.050 0.076 0.000 0.874 107 N CB 0.185 38.705 38.487 0.056 0.000 1.097 107 N HN 0.275 nan 8.380 nan 0.000 0.518 108 R N 1.229 121.791 120.500 0.103 0.000 2.748 108 R HA 0.297 4.637 4.340 -0.000 0.000 0.283 108 R C -1.977 174.393 176.300 0.116 0.000 1.507 108 R CA -1.231 54.932 56.100 0.105 0.000 1.666 108 R CB 1.031 31.393 30.300 0.105 0.000 1.237 108 R HN 0.160 nan 8.270 nan 0.000 0.633 109 P HA -0.122 nan 4.420 nan 0.000 0.223 109 P C 0.197 177.311 177.300 -0.310 0.000 1.144 109 P CA 1.133 64.209 63.100 -0.040 0.000 0.783 109 P CB 0.335 31.941 31.700 -0.156 0.000 0.771 110 H N -0.542 118.577 119.070 0.082 0.000 2.475 110 H HA 0.182 4.738 4.556 -0.000 0.000 0.276 110 H C 0.454 175.873 175.328 0.151 0.000 1.126 110 H CA -0.301 55.752 56.048 0.008 0.000 1.023 110 H CB 0.010 29.776 29.762 0.006 0.000 1.669 110 H HN 0.147 nan 8.280 nan 0.000 0.573 111 S N 2.255 118.157 115.700 0.337 0.000 2.563 111 S HA -0.015 4.455 4.470 -0.000 0.000 0.294 111 S C -0.940 173.832 174.600 0.286 0.000 1.279 111 S CA -0.912 57.444 58.200 0.259 0.000 1.069 111 S CB 1.546 64.837 63.200 0.151 0.000 0.828 111 S HN 0.210 nan 8.310 nan 0.000 0.497 112 P HA -0.164 nan 4.420 nan 0.000 0.216 112 P C 0.143 177.490 177.300 0.078 0.000 1.153 112 P CA 1.309 64.478 63.100 0.114 0.000 0.858 112 P CB -0.096 31.643 31.700 0.066 0.000 0.789 113 N N 0.309 119.021 118.700 0.021 0.000 2.714 113 N HA 0.326 5.066 4.740 -0.000 0.000 0.298 113 N C 0.864 176.313 175.510 -0.102 0.000 1.298 113 N CA 0.666 53.700 53.050 -0.026 0.000 1.007 113 N CB 0.345 38.811 38.487 -0.034 0.000 1.318 113 N HN 0.268 nan 8.380 nan 0.000 0.516 114 G N 0.987 109.666 108.800 -0.201 0.000 2.710 114 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.668 114 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.668 114 G C -3.057 171.386 174.900 -0.762 0.000 1.320 114 G CA -1.206 43.609 45.100 -0.474 0.000 0.860 114 G HN 0.104 nan 8.290 nan 0.000 0.538 115 P HA 0.275 nan 4.420 nan 0.000 0.265 115 P C 0.686 177.883 177.300 -0.171 0.000 1.187 115 P CA -0.252 62.679 63.100 -0.281 0.000 0.766 115 P CB 0.392 32.128 31.700 0.059 0.000 0.820 116 L N 3.054 124.203 121.223 -0.124 0.000 2.453 116 L HA 0.106 4.446 4.340 -0.000 0.000 0.272 116 L C 0.940 177.523 176.870 -0.479 0.000 1.182 116 L CA 0.506 55.168 54.840 -0.297 0.000 0.858 116 L CB 0.121 42.045 42.059 -0.225 0.000 1.120 116 L HN 0.389 nan 8.230 nan 0.000 0.474 117 K N 3.863 123.811 120.400 -0.753 0.000 2.397 117 K HA 0.515 4.835 4.320 -0.000 0.000 0.253 117 K C -1.636 174.313 176.600 -1.085 0.000 0.932 117 K CA -0.535 55.233 56.287 -0.865 0.000 0.795 117 K CB 1.398 33.434 32.500 -0.773 0.000 1.159 117 K HN 0.243 nan 8.250 nan 0.000 0.424 118 F N 0.821 120.360 119.950 -0.685 0.000 2.561 118 F HA 0.446 4.973 4.527 -0.000 0.000 0.321 118 F C -0.034 175.306 175.800 -0.766 0.000 1.065 118 F CA -0.792 56.742 58.000 -0.776 0.000 0.934 118 F CB 2.607 40.775 39.000 -1.388 0.000 1.215 118 F HN 0.338 nan 8.300 nan 0.000 0.471 119 S N 0.884 116.395 115.700 -0.316 0.000 2.521 119 S HA 0.455 4.925 4.470 -0.000 0.000 0.295 119 S C -1.246 173.326 174.600 -0.048 0.000 1.098 119 S CA -0.682 57.392 58.200 -0.210 0.000 0.999 119 S CB 1.845 64.993 63.200 -0.088 0.000 1.034 119 S HN 0.558 nan 8.310 nan 0.000 0.483 120 E N 2.169 122.303 120.200 -0.109 0.000 2.176 120 E HA 0.384 4.734 4.350 -0.000 0.000 0.267 120 E C -0.934 175.384 176.600 -0.470 0.000 0.893 120 E CA -0.607 55.711 56.400 -0.136 0.000 0.761 120 E CB 0.897 30.494 29.700 -0.171 0.000 1.133 120 E HN 0.415 nan 8.360 nan 0.000 0.409 121 K N 4.685 124.831 120.400 -0.422 0.000 2.206 121 K HA 0.276 4.596 4.320 -0.000 0.000 0.264 121 K C -1.017 175.138 176.600 -0.743 0.000 0.967 121 K CA -0.724 55.173 56.287 -0.650 0.000 0.844 121 K CB 0.525 32.732 32.500 -0.488 0.000 1.099 121 K HN 0.470 nan 8.250 nan 0.000 0.441 122 F N 5.047 124.717 119.950 -0.468 0.000 2.626 122 F HA 0.109 4.636 4.527 -0.000 0.000 0.353 122 F C 0.628 176.305 175.800 -0.205 0.000 1.230 122 F CA -0.279 57.358 58.000 -0.605 0.000 1.298 122 F CB 0.177 38.793 39.000 -0.640 0.000 1.670 122 F HN 0.391 nan 8.300 nan 0.000 0.633 123 Q N 0.228 120.084 119.800 0.092 0.000 2.257 123 Q HA 0.508 4.848 4.340 -0.000 0.000 0.262 123 Q C 0.328 176.448 176.000 0.200 0.000 0.997 123 Q CA -0.803 55.072 55.803 0.121 0.000 0.873 123 Q CB 1.941 30.718 28.738 0.066 0.000 1.312 123 Q HN 0.484 nan 8.270 nan 0.000 0.450 124 L N 0.197 121.511 121.223 0.151 0.000 2.156 124 L HA 0.158 4.498 4.340 -0.000 0.000 0.208 124 L C 0.504 177.457 176.870 0.139 0.000 1.095 124 L CA 0.888 55.810 54.840 0.137 0.000 0.770 124 L CB 0.003 42.134 42.059 0.120 0.000 0.914 124 L HN 0.585 nan 8.230 nan 0.000 0.439 125 F N -0.475 119.472 119.950 -0.005 0.000 2.540 125 F HA 0.469 4.996 4.527 -0.000 0.000 0.317 125 F C -0.583 175.191 175.800 -0.042 0.000 1.104 125 F CA -0.492 57.483 58.000 -0.042 0.000 0.913 125 F CB 1.858 40.828 39.000 -0.050 0.000 1.170 125 F HN -0.391 nan 8.300 nan 0.000 0.450 126 T N 7.238 121.220 114.554 -0.953 0.000 2.881 126 T HA 0.332 4.682 4.350 -0.000 0.000 0.290 126 T C -2.212 171.809 174.700 -1.132 0.000 1.000 126 T CA -1.040 60.656 62.100 -0.672 0.000 0.978 126 T CB 2.128 70.814 68.868 -0.303 0.000 0.997 126 T HN 0.459 nan 8.240 nan 0.000 0.443 127 P HA 0.178 nan 4.420 nan 0.000 0.245 127 P C -0.293 176.602 177.300 -0.675 0.000 1.203 127 P CA 0.095 62.770 63.100 -0.709 0.000 0.792 127 P CB 0.183 31.528 31.700 -0.592 0.000 0.997 128 F N 0.684 120.558 119.950 -0.127 0.000 2.425 128 F HA 0.254 4.781 4.527 -0.000 0.000 0.331 128 F C 2.056 177.802 175.800 -0.090 0.000 1.085 128 F CA -0.785 57.172 58.000 -0.071 0.000 1.028 128 F CB 1.010 39.994 39.000 -0.027 0.000 1.177 128 F HN -0.262 nan 8.300 nan 0.000 0.487 129 S N 1.072 116.851 115.700 0.131 0.000 2.453 129 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 129 S C 1.036 175.673 174.600 0.062 0.000 1.005 129 S CA 0.564 58.791 58.200 0.044 0.000 0.949 129 S CB -0.417 62.801 63.200 0.029 0.000 0.774 129 S HN 0.635 nan 8.310 nan 0.000 0.510 130 L N 1.994 123.280 121.223 0.106 0.000 2.715 130 L HA 0.414 4.754 4.340 -0.000 0.000 0.238 130 L C 0.914 177.856 176.870 0.119 0.000 1.212 130 L CA -0.357 54.535 54.840 0.088 0.000 1.017 130 L CB -0.641 41.451 42.059 0.054 0.000 1.269 130 L HN 0.429 nan 8.230 nan 0.000 0.452 131 G N -1.066 107.810 108.800 0.126 0.000 2.642 131 G HA2 0.507 4.467 3.960 -0.000 0.000 0.293 131 G HA3 0.507 4.467 3.960 -0.000 0.000 0.293 131 G C -1.958 173.022 174.900 0.133 0.000 1.341 131 G CA -0.371 44.819 45.100 0.150 0.000 0.916 131 G HN -0.152 nan 8.290 nan 0.000 0.474 132 F N 0.199 120.147 119.950 -0.003 0.000 2.480 132 F HA 0.586 5.113 4.527 -0.000 0.000 0.329 132 F C 0.090 175.755 175.800 -0.225 0.000 1.091 132 F CA -0.753 57.154 58.000 -0.155 0.000 0.972 132 F CB 2.112 40.962 39.000 -0.251 0.000 1.150 132 F HN 0.389 nan 8.300 nan 0.000 0.467 133 E N 4.919 124.600 120.200 -0.864 0.000 2.171 133 E HA 0.345 4.694 4.350 -0.000 0.000 0.271 133 E C -1.397 174.819 176.600 -0.641 0.000 0.916 133 E CA -0.582 55.538 56.400 -0.467 0.000 0.774 133 E CB 1.707 31.181 29.700 -0.377 0.000 1.128 133 E HN 0.332 nan 8.360 nan 0.000 0.403 134 F N 1.129 121.026 119.950 -0.088 0.000 2.450 134 F HA 0.519 5.046 4.527 -0.000 0.000 0.328 134 F C 0.588 176.432 175.800 0.073 0.000 1.068 134 F CA -0.834 57.160 58.000 -0.011 0.000 1.007 134 F CB 1.154 40.136 39.000 -0.031 0.000 1.251 134 F HN 0.131 nan 8.300 nan 0.000 0.492 135 R N 1.618 122.340 120.500 0.369 0.000 2.599 135 R HA 0.433 4.773 4.340 -0.000 0.000 0.295 135 R C -2.672 173.741 176.300 0.189 0.000 0.963 135 R CA -1.919 54.315 56.100 0.224 0.000 0.883 135 R CB 1.785 32.195 30.300 0.183 0.000 1.171 135 R HN 0.302 nan 8.270 nan 0.000 0.450 136 P HA 0.018 nan 4.420 nan 0.000 0.272 136 P C 0.300 177.566 177.300 -0.055 0.000 1.230 136 P CA 0.277 63.367 63.100 -0.016 0.000 0.788 136 P CB 0.842 32.532 31.700 -0.018 0.000 0.949 137 G N 0.556 109.222 108.800 -0.224 0.000 2.148 137 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.254 137 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.254 137 G C 0.102 174.991 174.900 -0.017 0.000 0.981 137 G CA 0.031 45.053 45.100 -0.130 0.000 0.670 137 G HN 0.616 nan 8.290 nan 0.000 0.528 138 R N 0.195 120.613 120.500 -0.136 0.000 2.803 138 R HA 0.698 5.038 4.340 -0.000 0.000 0.276 138 R C -0.072 176.152 176.300 -0.127 0.000 0.978 138 R CA -0.612 55.450 56.100 -0.063 0.000 0.939 138 R CB 1.121 31.363 30.300 -0.095 0.000 1.179 138 R HN 0.416 nan 8.270 nan 0.000 0.472 139 E N 1.308 121.390 120.200 -0.196 0.000 2.202 139 E HA 0.386 4.736 4.350 -0.000 0.000 0.272 139 E C -0.960 175.090 176.600 -0.916 0.000 0.951 139 E CA -0.567 55.655 56.400 -0.297 0.000 0.813 139 E CB 1.602 31.154 29.700 -0.247 0.000 1.151 139 E HN 0.360 nan 8.360 nan 0.000 0.398 140 Y N 0.564 120.512 120.300 -0.587 0.000 2.536 140 Y HA 0.507 5.057 4.550 -0.000 0.000 0.347 140 Y C -0.747 174.628 175.900 -0.875 0.000 1.000 140 Y CA -0.908 56.871 58.100 -0.535 0.000 1.051 140 Y CB 1.371 39.829 38.460 -0.004 0.000 1.259 140 Y HN 0.386 nan 8.280 nan 0.000 0.468 141 F N 0.863 120.837 119.950 0.040 0.000 2.565 141 F HA 0.623 5.150 4.527 -0.000 0.000 0.313 141 F C -1.304 174.455 175.800 -0.069 0.000 1.091 141 F CA -1.371 56.685 58.000 0.093 0.000 0.915 141 F CB 1.447 40.517 39.000 0.116 0.000 1.208 141 F HN 0.247 nan 8.300 nan 0.000 0.453 142 Y N 3.082 123.724 120.300 0.571 0.000 2.499 142 Y HA 0.790 5.340 4.550 -0.000 0.000 0.347 142 Y C -0.090 176.169 175.900 0.599 0.000 0.987 142 Y CA -1.499 56.884 58.100 0.471 0.000 1.044 142 Y CB 2.099 40.828 38.460 0.448 0.000 1.245 142 Y HN 0.529 nan 8.280 nan 0.000 0.461 143 I N -0.852 120.066 120.570 0.579 0.000 3.095 143 I HA 0.937 5.107 4.170 -0.000 0.000 0.310 143 I C -0.889 175.475 176.117 0.411 0.000 1.196 143 I CA -0.981 60.635 61.300 0.527 0.000 0.985 143 I CB 2.657 40.842 38.000 0.308 0.000 1.250 143 I HN 0.548 nan 8.210 nan 0.000 0.446 144 S N 1.596 117.541 115.700 0.409 0.000 2.671 144 S HA 0.860 5.330 4.470 -0.000 0.000 0.299 144 S C -0.576 174.164 174.600 0.233 0.000 1.116 144 S CA -0.435 57.907 58.200 0.238 0.000 0.912 144 S CB 1.673 64.926 63.200 0.088 0.000 1.130 144 S HN 1.011 nan 8.310 nan 0.000 0.501 145 S N 0.153 115.990 115.700 0.228 0.000 2.557 145 S HA 0.775 5.245 4.470 -0.000 0.000 0.291 145 S C -0.179 174.588 174.600 0.278 0.000 1.116 145 S CA -0.753 57.554 58.200 0.180 0.000 0.992 145 S CB 1.041 64.199 63.200 -0.071 0.000 1.028 145 S HN 1.488 nan 8.310 nan 0.000 0.484 146 A N 3.243 126.221 122.820 0.263 0.000 2.546 146 A HA 0.384 4.704 4.320 -0.000 0.000 0.243 146 A C 1.141 178.728 177.584 0.005 0.000 1.063 146 A CA -0.487 51.589 52.037 0.063 0.000 0.757 146 A CB -0.498 18.518 19.000 0.027 0.000 0.991 146 A HN 0.962 nan 8.150 nan 0.000 0.503 147 I N 2.917 123.443 120.570 -0.073 0.000 2.202 147 I HA -0.056 4.113 4.170 -0.000 0.000 0.242 147 I C -0.868 175.234 176.117 -0.025 0.000 1.091 147 I CA 0.676 61.956 61.300 -0.034 0.000 1.368 147 I CB -0.980 36.991 38.000 -0.048 0.000 1.058 147 I HN 0.541 nan 8.210 nan 0.000 0.410 151 N N -0.227 118.494 118.700 0.035 0.000 2.284 151 N HA 0.465 5.205 4.740 -0.000 0.000 0.300 151 N C 0.988 176.527 175.510 0.049 0.000 1.047 151 N CA 0.088 53.158 53.050 0.034 0.000 0.821 151 N CB 1.942 40.442 38.487 0.022 0.000 1.337 151 N HN 0.456 nan 8.380 nan 0.000 0.482 152 G N 1.392 110.216 108.800 0.041 0.000 2.244 152 G HA2 -0.392 3.567 3.960 -0.000 0.000 0.274 152 G HA3 -0.392 3.567 3.960 -0.000 0.000 0.274 152 G C 0.528 175.457 174.900 0.049 0.000 1.002 152 G CA 0.561 45.686 45.100 0.042 0.000 0.740 152 G HN 0.755 nan 8.290 nan 0.000 0.516 153 R N -0.151 120.383 120.500 0.056 0.000 3.755 153 R HA -0.186 4.154 4.340 -0.000 0.000 0.137 153 R C 1.713 178.045 176.300 0.054 0.000 0.292 153 R CA 1.856 57.996 56.100 0.066 0.000 0.706 153 R CB -0.420 29.917 30.300 0.062 0.000 1.361 153 R HN 0.884 nan 8.270 nan 0.000 0.443 154 R N -1.228 119.305 120.500 0.056 0.000 4.548 154 R HA 0.035 4.375 4.340 -0.000 0.000 0.077 154 R C -0.097 176.226 176.300 0.039 0.000 0.695 154 R CA 0.057 56.180 56.100 0.038 0.000 1.570 154 R CB -0.195 30.120 30.300 0.026 0.000 1.517 154 R HN 0.258 nan 8.270 nan 0.000 0.411 155 S N 1.670 117.397 115.700 0.045 0.000 2.603 155 S HA 0.606 5.075 4.470 -0.000 0.000 0.268 155 S C 0.440 175.081 174.600 0.068 0.000 1.317 155 S CA -0.138 58.087 58.200 0.043 0.000 1.012 155 S CB 1.310 64.537 63.200 0.045 0.000 0.926 155 S HN 0.712 nan 8.310 nan 0.000 0.539 156 c N 1.015 119.649 118.600 0.058 0.000 3.239 156 c HA 0.674 5.244 4.570 -0.000 0.000 0.317 156 c C -0.596 173.533 174.090 0.065 0.000 1.310 156 c CA -1.250 55.134 56.329 0.093 0.000 1.371 156 c CB -0.357 42.219 42.510 0.110 0.000 1.714 156 c HN 0.936 nan 8.230 nan 0.000 0.473 157 L N 2.589 123.843 121.223 0.051 0.000 2.417 157 L HA 0.575 4.915 4.340 -0.000 0.000 0.268 157 L C 0.326 177.260 176.870 0.106 0.000 1.158 157 L CA 0.301 55.093 54.840 -0.080 0.000 0.819 157 L CB 0.884 42.570 42.059 -0.623 0.000 1.112 157 L HN 0.988 nan 8.230 nan 0.000 0.458 158 K N 2.478 122.964 120.400 0.144 0.000 2.556 158 K HA 0.778 5.098 4.320 -0.000 0.000 0.274 158 K C -1.791 175.058 176.600 0.415 0.000 0.966 158 K CA -1.012 55.464 56.287 0.316 0.000 0.865 158 K CB 2.329 34.837 32.500 0.013 0.000 1.444 158 K HN 0.317 nan 8.250 nan 0.000 0.433 159 L N 0.616 122.239 121.223 0.667 0.000 2.455 159 L HA 0.511 4.851 4.340 -0.000 0.000 0.264 159 L C -1.692 175.570 176.870 0.654 0.000 0.968 159 L CA -0.311 54.840 54.840 0.519 0.000 0.827 159 L CB 2.261 44.562 42.059 0.404 0.000 1.317 159 L HN 0.805 nan 8.230 nan 0.000 0.407 160 K N 3.729 124.388 120.400 0.432 0.000 2.244 160 K HA 0.789 5.109 4.320 -0.000 0.000 0.260 160 K C -1.837 174.838 176.600 0.126 0.000 0.951 160 K CA -0.656 55.760 56.287 0.214 0.000 0.826 160 K CB 1.745 34.358 32.500 0.189 0.000 1.108 160 K HN 0.515 nan 8.250 nan 0.000 0.433 161 V N 5.402 125.334 119.914 0.029 0.000 2.483 161 V HA 0.349 4.469 4.120 -0.000 0.000 0.297 161 V C -1.073 175.021 176.094 -0.000 0.000 1.027 161 V CA -0.868 61.443 62.300 0.018 0.000 0.855 161 V CB 1.152 33.026 31.823 0.085 0.000 0.995 161 V HN 0.677 nan 8.190 nan 0.000 0.424 162 F N 5.884 125.738 119.950 -0.161 0.000 2.404 162 F HA 0.637 5.163 4.527 -0.000 0.000 0.354 162 F C -0.098 175.608 175.800 -0.157 0.000 1.122 162 F CA -0.691 57.231 58.000 -0.130 0.000 1.080 162 F CB 1.434 40.379 39.000 -0.092 0.000 1.131 162 F HN 0.268 nan 8.300 nan 0.000 0.471 163 V N 7.685 127.197 119.914 -0.669 0.000 2.389 163 V HA 0.321 4.441 4.120 -0.000 0.000 0.264 163 V C 0.482 176.009 176.094 -0.946 0.000 1.049 163 V CA -0.612 61.321 62.300 -0.613 0.000 0.932 163 V CB 0.431 32.107 31.823 -0.244 0.000 1.011 163 V HN 0.662 nan 8.190 nan 0.000 0.475 164 R N 6.550 126.663 120.500 -0.645 0.000 2.679 164 R HA 0.196 4.536 4.340 -0.000 0.000 0.268 164 R C -2.160 173.996 176.300 -0.240 0.000 1.044 164 R CA -1.188 54.664 56.100 -0.415 0.000 1.105 164 R CB 0.348 30.602 30.300 -0.078 0.000 0.989 164 R HN 0.493 nan 8.270 nan 0.000 0.447 165 P HA -0.046 nan 4.420 nan 0.000 0.269 165 P C -0.658 176.633 177.300 -0.015 0.000 1.215 165 P CA -0.014 63.064 63.100 -0.037 0.000 0.780 165 P CB 0.396 32.117 31.700 0.035 0.000 0.898 166 T N 3.571 118.122 114.554 -0.005 0.000 2.871 166 T HA 0.021 4.370 4.350 -0.000 0.000 0.296 166 T C 1.234 175.943 174.700 0.015 0.000 0.998 166 T CA 0.767 62.870 62.100 0.006 0.000 1.162 166 T CB -0.535 68.340 68.868 0.012 0.000 0.947 166 T HN 0.894 nan 8.240 nan 0.000 0.536 167 N N 0.839 119.550 118.700 0.017 0.000 2.719 167 N HA -0.230 4.510 4.740 -0.000 0.000 0.181 167 N C 0.966 176.493 175.510 0.028 0.000 1.588 167 N CA 1.156 54.220 53.050 0.022 0.000 2.634 167 N CB -1.642 36.859 38.487 0.023 0.000 1.107 167 N HN 0.450 nan 8.380 nan 0.000 0.736 168 S N 0.102 115.822 115.700 0.034 0.000 2.595 168 S HA 0.134 4.604 4.470 -0.000 0.000 0.235 168 S C 1.319 175.946 174.600 0.045 0.000 0.974 168 S CA 0.876 59.103 58.200 0.046 0.000 0.942 168 S CB -0.394 62.848 63.200 0.069 0.000 0.766 168 S HN 0.605 nan 8.310 nan 0.000 0.536 169 c N 0.595 119.215 118.600 0.034 0.000 2.906 169 c HA 0.498 5.067 4.570 -0.000 0.000 0.274 169 c C 0.492 174.604 174.090 0.037 0.000 1.257 169 c CA -0.585 55.766 56.329 0.037 0.000 1.695 169 c CB -1.457 41.069 42.510 0.027 0.000 1.958 169 c HN 0.528 nan 8.230 nan 0.000 0.619 170 M N 0.000 119.619 119.600 0.032 0.000 2.572 170 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 170 M CA 0.000 55.317 55.300 0.029 0.000 0.988 170 M CB 0.000 32.618 32.600 0.030 0.000 1.302 170 M HN 0.000 nan 8.290 nan 0.000 0.411