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_A 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 0.000 175.785 176.094 -0.516 0.000 1.182 32 V CA 0.000 62.048 62.300 -0.419 0.000 1.235 32 V CB 0.000 31.659 31.823 -0.274 0.000 1.184 33 A N -1.145 121.498 122.820 -0.296 0.000 2.545 33 A HA 0.512 4.825 4.320 -0.011 0.000 0.263 33 A C 0.960 178.516 177.584 -0.046 0.000 1.202 33 A CA 0.713 52.676 52.037 -0.123 0.000 0.959 33 A CB 0.270 19.248 19.000 -0.037 0.000 1.124 33 A HN 0.393 nan 8.150 nan 0.000 0.543 34 D N -1.140 119.199 120.400 -0.102 0.000 1.979 34 D HA 0.126 4.759 4.640 -0.011 0.000 0.399 34 D C 0.032 176.413 176.300 0.135 0.000 1.016 34 D CA 0.240 54.285 54.000 0.075 0.000 0.928 34 D CB 0.633 41.485 40.800 0.087 0.000 1.739 34 D HN 0.192 nan 8.370 nan 0.000 0.537 35 R N 0.680 121.144 120.500 -0.061 0.000 2.513 35 R HA 0.429 4.763 4.340 -0.011 0.000 0.301 35 R C -1.368 174.824 176.300 -0.179 0.000 0.968 35 R CA -0.515 55.593 56.100 0.014 0.000 0.872 35 R CB 1.848 32.137 30.300 -0.019 0.000 1.177 35 R HN -0.082 nan 8.270 nan 0.000 0.444 36 Y N 0.666 121.037 120.300 0.119 0.000 2.328 36 Y HA 0.398 4.947 4.550 -0.003 0.000 0.337 36 Y C 0.375 176.338 175.900 0.105 0.000 0.966 36 Y CA -0.631 57.529 58.100 0.100 0.000 1.136 36 Y CB 2.060 40.569 38.460 0.081 0.000 1.170 36 Y HN 0.618 nan 8.280 nan 0.000 0.470 37 A N 3.560 126.508 122.820 0.213 0.000 2.320 37 A HA 0.667 4.981 4.320 -0.011 0.000 0.287 37 A C -0.889 176.804 177.584 0.181 0.000 1.181 37 A CA -0.480 51.682 52.037 0.209 0.000 0.831 37 A CB 0.252 19.337 19.000 0.143 0.000 1.102 37 A HN 0.544 nan 8.150 nan 0.000 0.513 38 V N 3.975 123.970 119.914 0.135 0.000 2.443 38 V HA 0.232 4.345 4.120 -0.011 0.000 0.293 38 V C -1.364 174.850 176.094 0.200 0.000 1.021 38 V CA -0.314 62.121 62.300 0.226 0.000 0.848 38 V CB 1.014 32.953 31.823 0.192 0.000 0.998 38 V HN 0.777 nan 8.190 nan 0.000 0.424 39 Y N 3.714 124.282 120.300 0.447 0.000 2.535 39 Y HA 0.228 4.770 4.550 -0.014 0.000 0.349 39 Y C 0.280 176.467 175.900 0.479 0.000 0.992 39 Y CA -0.268 58.067 58.100 0.391 0.000 1.248 39 Y CB 0.790 39.362 38.460 0.187 0.000 1.124 39 Y HN 0.690 nan 8.280 nan 0.000 0.520 40 W N 7.637 129.118 121.300 0.301 0.000 2.081 40 W HA 0.162 4.814 4.660 -0.012 0.000 0.433 40 W C -0.878 175.602 176.519 -0.065 0.000 0.876 40 W CA -0.291 57.046 57.345 -0.013 0.000 1.631 40 W CB -0.223 29.152 29.460 -0.142 0.000 1.757 40 W HN 0.764 nan 8.180 nan 0.000 0.298 41 N N -0.110 118.617 118.700 0.045 0.000 2.710 41 N HA 0.115 4.849 4.740 -0.011 0.000 0.257 41 N C 0.101 175.673 175.510 0.103 0.000 1.327 41 N CA -0.271 52.894 53.050 0.192 0.000 0.861 41 N CB 0.958 39.603 38.487 0.263 0.000 1.532 41 N HN -0.096 nan 8.380 nan 0.000 0.499 42 S N -0.416 115.393 115.700 0.182 0.000 2.547 42 S HA -0.040 4.424 4.470 -0.011 0.000 0.235 42 S C 0.669 175.350 174.600 0.134 0.000 0.980 42 S CA 0.716 59.002 58.200 0.143 0.000 0.941 42 S CB -0.576 62.731 63.200 0.179 0.000 0.763 42 S HN 0.491 nan 8.310 nan 0.000 0.532 43 S N 1.906 117.687 115.700 0.136 0.000 2.558 43 S HA 0.198 4.662 4.470 -0.011 0.000 0.217 43 S C 0.521 175.173 174.600 0.086 0.000 0.975 43 S CA -0.355 57.905 58.200 0.100 0.000 0.912 43 S CB -0.382 62.871 63.200 0.088 0.000 0.776 43 S HN 0.616 nan 8.310 nan 0.000 0.526 44 N N 3.155 121.933 118.700 0.130 0.000 2.420 44 N HA 0.119 4.853 4.740 -0.011 0.000 0.262 44 N C -1.556 173.996 175.510 0.070 0.000 1.144 44 N CA -1.899 51.225 53.050 0.123 0.000 0.952 44 N CB 1.307 39.960 38.487 0.277 0.000 1.081 44 N HN 0.039 nan 8.380 nan 0.000 0.480 45 P HA -0.162 nan 4.420 nan 0.000 0.218 45 P C 0.927 178.166 177.300 -0.101 0.000 1.148 45 P CA 1.084 64.162 63.100 -0.037 0.000 0.822 45 P CB 0.456 32.125 31.700 -0.053 0.000 0.784 46 R N -1.557 118.797 120.500 -0.244 0.000 2.120 46 R HA -0.053 4.281 4.340 -0.011 0.000 0.234 46 R C 2.293 178.361 176.300 -0.385 0.000 1.123 46 R CA 1.109 56.900 56.100 -0.515 0.000 0.975 46 R CB -0.759 28.833 30.300 -1.180 0.000 0.866 46 R HN 0.266 nan 8.270 nan 0.000 0.446 47 F N 0.741 120.633 119.950 -0.097 0.000 2.317 47 F HA -0.040 4.480 4.527 -0.011 0.000 0.293 47 F C 2.636 178.417 175.800 -0.031 0.000 1.085 47 F CA 0.712 58.694 58.000 -0.030 0.000 1.390 47 F CB -0.436 38.484 39.000 -0.134 0.000 1.077 47 F HN -0.092 nan 8.300 nan 0.000 0.517 48 Q N 0.959 120.851 119.800 0.154 0.000 2.077 48 Q HA -0.194 4.139 4.340 -0.011 0.000 0.206 48 Q C 2.126 178.167 176.000 0.068 0.000 0.989 48 Q CA 1.790 57.650 55.803 0.095 0.000 0.853 48 Q CB -0.279 28.497 28.738 0.063 0.000 0.907 48 Q HN 0.263 nan 8.270 nan 0.000 0.418 49 R N -1.316 119.207 120.500 0.038 0.000 2.241 49 R HA -0.009 4.324 4.340 -0.011 0.000 0.224 49 R C 1.258 177.596 176.300 0.062 0.000 1.101 49 R CA 0.711 56.831 56.100 0.032 0.000 0.995 49 R CB -0.265 30.036 30.300 0.001 0.000 0.870 49 R HN 0.486 nan 8.270 nan 0.000 0.463 50 G N 2.120 110.977 108.800 0.095 0.000 2.153 50 G HA2 -0.263 3.690 3.960 -0.011 0.000 0.252 50 G HA3 -0.263 3.690 3.960 -0.011 0.000 0.252 50 G C -0.015 174.976 174.900 0.153 0.000 0.994 50 G CA 0.722 45.894 45.100 0.121 0.000 0.698 50 G HN 0.586 nan 8.290 nan 0.000 0.521 51 D N -1.601 118.903 120.400 0.173 0.000 2.692 51 D HA 0.151 4.785 4.640 -0.011 0.000 0.290 51 D C 0.183 176.678 176.300 0.326 0.000 1.455 51 D CA -0.960 53.182 54.000 0.237 0.000 0.796 51 D CB -0.450 40.448 40.800 0.163 0.000 1.131 51 D HN 0.181 nan 8.370 nan 0.000 0.467 52 Y N 3.916 124.266 120.300 0.083 0.000 2.721 52 Y HA 0.204 4.747 4.550 -0.012 0.000 0.329 52 Y C 0.079 176.062 175.900 0.139 0.000 1.211 52 Y CA -0.161 57.919 58.100 -0.033 0.000 1.512 52 Y CB -0.166 38.031 38.460 -0.439 0.000 1.249 52 Y HN 0.317 nan 8.280 nan 0.000 0.549 53 H N 6.593 125.877 119.070 0.356 0.000 2.996 53 H HA 0.653 5.204 4.556 -0.009 0.000 0.368 53 H C -1.409 173.984 175.328 0.108 0.000 1.185 53 H CA -1.148 54.992 56.048 0.153 0.000 1.160 53 H CB 1.437 31.273 29.762 0.125 0.000 1.820 53 H HN 0.655 nan 8.280 nan 0.000 0.547 54 I N -0.208 120.285 120.570 -0.127 0.000 2.802 54 I HA 0.507 4.671 4.170 -0.011 0.000 0.298 54 I C -1.596 174.398 176.117 -0.205 0.000 1.176 54 I CA -0.916 60.236 61.300 -0.247 0.000 1.025 54 I CB 3.004 40.819 38.000 -0.309 0.000 1.243 54 I HN 0.293 nan 8.210 nan 0.000 0.424 55 D N 4.894 125.159 120.400 -0.225 0.000 2.192 55 D HA 0.664 5.298 4.640 -0.011 0.000 0.246 55 D C -0.216 175.845 176.300 -0.399 0.000 1.042 55 D CA -0.112 53.800 54.000 -0.147 0.000 0.847 55 D CB 2.683 43.520 40.800 0.061 0.000 1.186 55 D HN 0.646 nan 8.370 nan 0.000 0.461 56 V N -1.740 117.920 119.914 -0.424 0.000 3.181 56 V HA 0.703 4.816 4.120 -0.011 0.000 0.308 56 V C -0.706 175.224 176.094 -0.274 0.000 1.214 56 V CA -0.789 61.249 62.300 -0.436 0.000 1.053 56 V CB 1.827 33.216 31.823 -0.724 0.000 1.069 56 V HN 0.616 nan 8.190 nan 0.000 0.441 57 c N 2.002 120.531 118.600 -0.119 0.000 2.454 57 c HA 0.659 5.223 4.570 -0.011 0.000 0.336 57 c C 0.298 174.357 174.090 -0.052 0.000 1.189 57 c CA -0.739 55.543 56.329 -0.077 0.000 1.877 57 c CB 1.016 43.528 42.510 0.004 0.000 2.348 57 c HN 0.804 nan 8.230 nan 0.000 0.508 58 I N 3.862 124.406 120.570 -0.043 0.000 2.948 58 I HA -0.037 4.127 4.170 -0.011 0.000 0.303 58 I C 1.026 177.149 176.117 0.011 0.000 1.224 58 I CA 1.258 62.561 61.300 0.005 0.000 1.442 58 I CB -0.186 37.823 38.000 0.015 0.000 1.328 58 I HN 0.818 nan 8.210 nan 0.000 0.578 59 N N 1.998 120.690 118.700 -0.013 0.000 2.980 59 N HA -0.168 4.566 4.740 -0.011 0.000 0.219 59 N C 0.103 175.525 175.510 -0.147 0.000 0.883 59 N CA 0.963 53.955 53.050 -0.097 0.000 1.018 59 N CB -0.970 37.499 38.487 -0.029 0.000 1.041 59 N HN 0.595 nan 8.380 nan 0.000 0.592 60 D N -0.419 119.998 120.400 0.028 0.000 2.363 60 D HA 0.302 4.935 4.640 -0.011 0.000 0.240 60 D C 0.215 176.576 176.300 0.102 0.000 1.236 60 D CA 0.503 54.611 54.000 0.179 0.000 0.927 60 D CB 0.251 41.241 40.800 0.316 0.000 1.150 60 D HN 0.084 nan 8.370 nan 0.000 0.458 61 Y N -0.450 119.996 120.300 0.243 0.000 2.499 61 Y HA 0.432 4.976 4.550 -0.010 0.000 0.347 61 Y C -0.299 175.748 175.900 0.245 0.000 0.987 61 Y CA -1.213 56.955 58.100 0.113 0.000 1.044 61 Y CB 1.554 40.018 38.460 0.005 0.000 1.245 61 Y HN 0.093 nan 8.280 nan 0.000 0.461 62 L N 3.668 125.060 121.223 0.281 0.000 2.305 62 L HA 0.589 4.922 4.340 -0.011 0.000 0.284 62 L C -1.312 175.556 176.870 -0.004 0.000 1.013 62 L CA -0.412 54.571 54.840 0.238 0.000 0.819 62 L CB 0.936 43.155 42.059 0.267 0.000 1.227 62 L HN 0.494 nan 8.230 nan 0.000 0.417 63 D N 5.057 125.441 120.400 -0.027 0.000 2.392 63 D HA 0.320 4.953 4.640 -0.011 0.000 0.228 63 D C -0.644 175.448 176.300 -0.347 0.000 1.074 63 D CA -0.025 53.812 54.000 -0.271 0.000 0.838 63 D CB 2.176 42.813 40.800 -0.271 0.000 1.067 63 D HN 0.328 nan 8.370 nan 0.000 0.511 64 V N 3.346 122.961 119.914 -0.500 0.000 2.407 64 V HA 0.313 4.426 4.120 -0.011 0.000 0.278 64 V C -0.139 175.675 176.094 -0.467 0.000 1.037 64 V CA -0.605 61.494 62.300 -0.335 0.000 0.900 64 V CB 0.421 32.029 31.823 -0.358 0.000 0.983 64 V HN 0.286 nan 8.190 nan 0.000 0.459 65 F N 2.962 122.786 119.950 -0.210 0.000 2.388 65 F HA 0.447 4.968 4.527 -0.010 0.000 0.358 65 F C 0.784 176.599 175.800 0.024 0.000 1.122 65 F CA -0.435 57.456 58.000 -0.180 0.000 1.056 65 F CB 0.853 39.651 39.000 -0.337 0.000 1.155 65 F HN 0.410 nan 8.300 nan 0.000 0.461 66 c N 4.121 122.808 118.600 0.145 0.000 2.705 66 c HA 0.231 4.794 4.570 -0.011 0.000 0.382 66 c C -1.846 172.392 174.090 0.246 0.000 1.322 66 c CA -0.941 55.517 56.329 0.215 0.000 2.290 66 c CB -0.084 42.524 42.510 0.164 0.000 2.650 66 c HN 0.514 nan 8.230 nan 0.000 0.695 67 P HA 0.136 nan 4.420 nan 0.000 0.264 67 P C -0.822 176.492 177.300 0.024 0.000 1.193 67 P CA 0.780 63.958 63.100 0.129 0.000 0.763 67 P CB 0.206 32.067 31.700 0.269 0.000 0.810 68 H N 2.202 121.050 119.070 -0.370 0.000 2.679 68 H HA 0.578 5.127 4.556 -0.011 0.000 0.360 68 H C -1.184 173.836 175.328 -0.513 0.000 1.105 68 H CA -0.387 55.499 56.048 -0.269 0.000 1.196 68 H CB 0.657 30.377 29.762 -0.069 0.000 1.636 68 H HN 0.284 nan 8.280 nan 0.000 0.531 69 Y N 0.392 120.424 120.300 -0.446 0.000 2.665 69 Y HA 0.349 4.894 4.550 -0.009 0.000 0.336 69 Y C 0.174 175.958 175.900 -0.193 0.000 1.085 69 Y CA -1.135 56.816 58.100 -0.249 0.000 1.096 69 Y CB 1.251 39.615 38.460 -0.160 0.000 1.301 69 Y HN 0.529 nan 8.280 nan 0.000 0.493 70 E N 0.659 120.950 120.200 0.151 0.000 2.318 70 E HA 0.075 4.419 4.350 -0.011 0.000 0.265 70 E C -0.305 176.400 176.600 0.176 0.000 1.069 70 E CA -0.399 56.068 56.400 0.112 0.000 0.893 70 E CB 0.921 30.668 29.700 0.078 0.000 1.076 70 E HN 0.637 nan 8.360 nan 0.000 0.414 71 D N 0.922 121.362 120.400 0.067 0.000 2.221 71 D HA -0.130 4.503 4.640 -0.011 0.000 0.204 71 D C 1.469 177.746 176.300 -0.038 0.000 0.982 71 D CA 1.297 55.252 54.000 -0.076 0.000 0.857 71 D CB -0.091 40.645 40.800 -0.106 0.000 0.934 71 D HN 0.367 nan 8.370 nan 0.000 0.475 72 S N 0.164 115.873 115.700 0.016 0.000 2.894 72 S HA 0.068 4.532 4.470 -0.011 0.000 0.231 72 S C 0.502 175.121 174.600 0.031 0.000 0.971 72 S CA -0.292 57.917 58.200 0.015 0.000 1.005 72 S CB -0.309 62.904 63.200 0.022 0.000 0.799 72 S HN -0.103 nan 8.310 nan 0.000 0.527 73 V N 2.577 122.524 119.914 0.054 0.000 2.384 73 V HA 0.328 4.442 4.120 -0.011 0.000 0.287 73 V C -1.829 174.247 176.094 -0.030 0.000 1.020 73 V CA -1.916 60.395 62.300 0.019 0.000 0.850 73 V CB 1.183 33.011 31.823 0.008 0.000 0.987 73 V HN 0.128 nan 8.190 nan 0.000 0.436 74 P HA -0.132 nan 4.420 nan 0.000 0.279 74 P C 0.948 178.209 177.300 -0.065 0.000 1.334 74 P CA 0.885 63.955 63.100 -0.050 0.000 0.744 74 P CB -0.112 31.563 31.700 -0.041 0.000 1.173 75 E N -1.679 118.474 120.200 -0.080 0.000 4.361 75 E HA -0.371 3.973 4.350 -0.011 0.000 0.195 75 E C 1.278 177.818 176.600 -0.101 0.000 1.320 75 E CA 2.116 58.469 56.400 -0.078 0.000 2.239 75 E CB -1.862 27.815 29.700 -0.037 0.000 1.897 75 E HN 0.368 nan 8.360 nan 0.000 0.308 76 D N 0.585 120.944 120.400 -0.069 0.000 2.254 76 D HA -0.187 4.446 4.640 -0.011 0.000 0.201 76 D C 1.146 177.402 176.300 -0.074 0.000 0.998 76 D CA 1.512 55.478 54.000 -0.056 0.000 0.885 76 D CB -0.171 40.607 40.800 -0.037 0.000 0.915 76 D HN 0.390 nan 8.370 nan 0.000 0.460 77 K N 0.000 120.334 120.400 -0.110 0.000 2.498 77 K HA 0.130 4.443 4.320 -0.011 0.000 0.207 77 K C -0.007 176.421 176.600 -0.287 0.000 1.033 77 K CA -0.051 56.161 56.287 -0.125 0.000 1.138 77 K CB 1.134 33.586 32.500 -0.081 0.000 0.860 77 K HN -0.169 nan 8.250 nan 0.000 0.490 78 T N 2.045 116.395 114.554 -0.340 0.000 2.753 78 T HA 0.153 4.497 4.350 -0.011 0.000 0.297 78 T C -0.512 174.072 174.700 -0.193 0.000 0.981 78 T CA -0.394 61.377 62.100 -0.549 0.000 0.956 78 T CB 0.763 69.362 68.868 -0.449 0.000 0.936 78 T HN 0.123 nan 8.240 nan 0.000 0.463 79 E N 3.364 123.579 120.200 0.024 0.000 2.313 79 E HA 0.394 4.738 4.350 -0.011 0.000 0.276 79 E C 0.014 176.565 176.600 -0.081 0.000 1.031 79 E CA -0.369 56.009 56.400 -0.037 0.000 0.857 79 E CB 1.111 30.879 29.700 0.114 0.000 1.040 79 E HN 0.381 nan 8.360 nan 0.000 0.408 80 R N 2.559 122.856 120.500 -0.338 0.000 2.673 80 R HA 0.486 4.819 4.340 -0.011 0.000 0.281 80 R C -1.303 174.741 176.300 -0.428 0.000 0.991 80 R CA -0.822 55.155 56.100 -0.205 0.000 0.896 80 R CB 1.356 31.603 30.300 -0.088 0.000 1.201 80 R HN 0.482 nan 8.270 nan 0.000 0.457 81 Y N -0.339 119.983 120.300 0.036 0.000 2.615 81 Y HA 0.481 5.025 4.550 -0.011 0.000 0.341 81 Y C -0.392 175.439 175.900 -0.115 0.000 1.089 81 Y CA -1.005 57.083 58.100 -0.021 0.000 1.049 81 Y CB 2.056 40.497 38.460 -0.031 0.000 1.296 81 Y HN 0.152 nan 8.280 nan 0.000 0.470 82 V N 3.451 123.375 119.914 0.016 0.000 2.513 82 V HA 0.474 4.587 4.120 -0.011 0.000 0.299 82 V C -0.587 175.265 176.094 -0.404 0.000 1.035 82 V CA -0.875 61.270 62.300 -0.260 0.000 0.889 82 V CB 1.679 33.285 31.823 -0.361 0.000 0.988 82 V HN 0.491 nan 8.190 nan 0.000 0.440 83 L N 4.803 125.708 121.223 -0.530 0.000 2.329 83 L HA 0.635 4.968 4.340 -0.011 0.000 0.279 83 L C -1.216 175.370 176.870 -0.473 0.000 1.014 83 L CA -0.578 53.996 54.840 -0.444 0.000 0.814 83 L CB 1.569 43.422 42.059 -0.343 0.000 1.257 83 L HN 0.577 nan 8.230 nan 0.000 0.424 84 Y N 1.654 121.935 120.300 -0.031 0.000 2.570 84 Y HA 0.546 5.090 4.550 -0.011 0.000 0.345 84 Y C -0.000 175.949 175.900 0.082 0.000 1.014 84 Y CA -0.782 57.325 58.100 0.010 0.000 1.063 84 Y CB 2.406 40.911 38.460 0.075 0.000 1.272 84 Y HN 0.462 nan 8.280 nan 0.000 0.477 85 M N 3.957 123.668 119.600 0.184 0.000 2.227 85 M HA 0.706 5.179 4.480 -0.011 0.000 0.335 85 M C -1.475 174.920 176.300 0.157 0.000 1.053 85 M CA -0.691 54.601 55.300 -0.013 0.000 0.973 85 M CB 0.735 33.159 32.600 -0.293 0.000 1.623 85 M HN 0.619 nan 8.290 nan 0.000 0.434 86 V N 1.923 121.939 119.914 0.169 0.000 3.156 86 V HA 0.717 4.831 4.120 -0.011 0.000 0.311 86 V C -0.715 175.522 176.094 0.238 0.000 1.208 86 V CA -1.061 61.343 62.300 0.173 0.000 1.063 86 V CB 1.655 33.565 31.823 0.144 0.000 1.098 86 V HN 0.941 nan 8.190 nan 0.000 0.452 87 N N -0.473 118.315 118.700 0.146 0.000 2.405 87 N HA 0.246 4.979 4.740 -0.011 0.000 0.269 87 N C 0.441 175.918 175.510 -0.054 0.000 1.249 87 N CA -0.457 52.685 53.050 0.153 0.000 0.974 87 N CB 0.021 38.561 38.487 0.088 0.000 1.204 87 N HN 0.727 nan 8.380 nan 0.000 0.565 88 F N 0.153 119.847 119.950 -0.425 0.000 2.126 88 F HA -0.140 4.380 4.527 -0.011 0.000 0.299 88 F C 1.282 176.894 175.800 -0.312 0.000 1.096 88 F CA 1.645 59.148 58.000 -0.828 0.000 1.255 88 F CB -0.332 38.291 39.000 -0.629 0.000 0.997 88 F HN 0.428 nan 8.300 nan 0.000 0.479 89 D N -0.183 120.027 120.400 -0.317 0.000 2.144 89 D HA -0.085 4.548 4.640 -0.011 0.000 0.200 89 D C 2.505 178.654 176.300 -0.252 0.000 0.978 89 D CA 1.421 55.228 54.000 -0.321 0.000 0.833 89 D CB -1.002 39.713 40.800 -0.142 0.000 0.961 89 D HN 0.430 nan 8.370 nan 0.000 0.470 90 G N -0.410 108.299 108.800 -0.151 0.000 2.422 90 G HA2 -0.283 3.671 3.960 -0.011 0.000 0.218 90 G HA3 -0.283 3.671 3.960 -0.011 0.000 0.218 90 G C 1.578 176.445 174.900 -0.054 0.000 1.140 90 G CA 0.571 45.618 45.100 -0.088 0.000 0.775 90 G HN 0.339 nan 8.290 nan 0.000 0.545 91 Y N 1.943 122.114 120.300 -0.215 0.000 2.163 91 Y HA -0.075 4.468 4.550 -0.011 0.000 0.288 91 Y C 3.006 178.781 175.900 -0.208 0.000 1.136 91 Y CA 1.912 59.931 58.100 -0.135 0.000 1.147 91 Y CB -0.206 38.137 38.460 -0.196 0.000 0.987 91 Y HN 0.195 nan 8.280 nan 0.000 0.509 92 S N 0.476 115.968 115.700 -0.346 0.000 2.370 92 S HA -0.173 4.290 4.470 -0.011 0.000 0.226 92 S C 1.921 176.351 174.600 -0.283 0.000 1.033 92 S CA 1.255 59.207 58.200 -0.414 0.000 1.011 92 S CB -0.702 62.141 63.200 -0.596 0.000 0.852 92 S HN 0.608 nan 8.310 nan 0.000 0.457 93 A N -0.566 122.119 122.820 -0.225 0.000 2.307 93 A HA 0.330 4.644 4.320 -0.011 0.000 0.218 93 A C 1.057 178.579 177.584 -0.103 0.000 1.228 93 A CA -0.072 51.877 52.037 -0.146 0.000 0.857 93 A CB -0.884 18.038 19.000 -0.129 0.000 0.897 93 A HN 0.539 nan 8.150 nan 0.000 0.495 94 c N 0.784 119.321 118.600 -0.105 0.000 4.268 94 c HA -0.133 4.431 4.570 -0.011 0.000 0.299 94 c C 0.174 174.274 174.090 0.017 0.000 1.429 94 c CA 0.677 56.994 56.329 -0.020 0.000 2.018 94 c CB -2.508 40.005 42.510 0.006 0.000 1.277 94 c HN 0.733 nan 8.230 nan 0.000 0.767 95 D N 0.305 120.678 120.400 -0.045 0.000 2.347 95 D HA 0.213 4.846 4.640 -0.011 0.000 0.235 95 D C 1.123 177.332 176.300 -0.153 0.000 1.149 95 D CA -0.053 53.877 54.000 -0.118 0.000 0.850 95 D CB 0.445 41.165 40.800 -0.133 0.000 1.061 95 D HN 0.736 nan 8.370 nan 0.000 0.487 96 H N 1.277 120.194 119.070 -0.256 0.000 2.486 96 H HA 0.250 4.800 4.556 -0.010 0.000 0.284 96 H C -0.036 175.029 175.328 -0.437 0.000 1.103 96 H CA -0.318 55.423 56.048 -0.512 0.000 1.089 96 H CB 0.077 29.239 29.762 -1.000 0.000 1.603 96 H HN 0.190 nan 8.280 nan 0.000 0.557 97 T N -0.850 113.376 114.554 -0.547 0.000 2.999 97 T HA 0.042 4.385 4.350 -0.011 0.000 0.247 97 T C 1.900 176.470 174.700 -0.217 0.000 1.012 97 T CA 0.476 62.354 62.100 -0.371 0.000 1.048 97 T CB 0.309 68.966 68.868 -0.352 0.000 1.020 97 T HN 0.225 nan 8.240 nan 0.000 0.478 98 S N 0.769 116.353 115.700 -0.193 0.000 2.414 98 S HA 0.165 4.628 4.470 -0.011 0.000 0.227 98 S C 0.684 175.211 174.600 -0.121 0.000 1.022 98 S CA 0.647 58.765 58.200 -0.136 0.000 0.958 98 S CB 0.089 63.218 63.200 -0.118 0.000 0.797 98 S HN 0.415 nan 8.310 nan 0.000 0.493 99 K N -1.104 119.219 120.400 -0.129 0.000 2.622 99 K HA 0.447 4.760 4.320 -0.011 0.000 0.263 99 K C -0.733 175.788 176.600 -0.131 0.000 0.947 99 K CA 0.212 56.420 56.287 -0.132 0.000 0.885 99 K CB 0.787 33.226 32.500 -0.102 0.000 1.362 99 K HN 0.292 nan 8.250 nan 0.000 0.413 100 G N 1.874 110.539 108.800 -0.225 0.000 2.291 100 G HA2 0.232 4.186 3.960 -0.011 0.000 0.249 100 G HA3 0.232 4.186 3.960 -0.011 0.000 0.249 100 G C -2.134 172.537 174.900 -0.382 0.000 1.340 100 G CA -0.723 44.249 45.100 -0.213 0.000 1.017 100 G HN 0.329 nan 8.290 nan 0.000 0.470 101 F N 0.374 120.335 119.950 0.018 0.000 2.591 101 F HA 0.673 5.194 4.527 -0.010 0.000 0.309 101 F C 0.095 175.920 175.800 0.042 0.000 1.098 101 F CA -1.216 56.785 58.000 0.000 0.000 0.937 101 F CB 2.139 41.073 39.000 -0.110 0.000 1.250 101 F HN 0.433 nan 8.300 nan 0.000 0.447 102 K N 2.704 123.245 120.400 0.234 0.000 2.339 102 K HA 0.304 4.617 4.320 -0.011 0.000 0.286 102 K C 0.174 176.605 176.600 -0.282 0.000 1.050 102 K CA -0.022 56.222 56.287 -0.071 0.000 0.956 102 K CB 0.821 33.279 32.500 -0.070 0.000 0.990 102 K HN 0.689 nan 8.250 nan 0.000 0.475 103 R N 2.970 123.138 120.500 -0.553 0.000 2.140 103 R HA 0.217 4.550 4.340 -0.011 0.000 0.200 103 R C 0.090 175.729 176.300 -1.101 0.000 1.069 103 R CA 0.860 56.366 56.100 -0.990 0.000 1.088 103 R CB 0.284 29.616 30.300 -1.612 0.000 1.012 103 R HN 0.651 nan 8.270 nan 0.000 0.500 104 W N 0.362 121.301 121.300 -0.601 0.000 3.118 104 W HA 0.447 5.103 4.660 -0.008 0.000 0.328 104 W C -0.711 175.354 176.519 -0.757 0.000 1.239 104 W CA -0.746 56.004 57.345 -0.991 0.000 1.176 104 W CB 1.004 29.503 29.460 -1.601 0.000 1.433 104 W HN -0.128 nan 8.180 nan 0.000 0.562 105 E N 0.778 120.732 120.200 -0.410 0.000 2.182 105 E HA 0.347 4.690 4.350 -0.011 0.000 0.258 105 E C -1.063 175.600 176.600 0.105 0.000 0.879 105 E CA -0.244 56.081 56.400 -0.125 0.000 0.754 105 E CB 1.140 30.809 29.700 -0.051 0.000 1.162 105 E HN 0.283 nan 8.360 nan 0.000 0.419 106 c N 4.807 123.478 118.600 0.118 0.000 2.262 106 c HA 0.156 4.720 4.570 -0.011 0.000 0.413 106 c C 0.744 174.925 174.090 0.152 0.000 1.019 106 c CA -0.587 55.877 56.329 0.224 0.000 1.320 106 c CB -1.931 40.718 42.510 0.231 0.000 1.657 106 c HN 0.583 nan 8.230 nan 0.000 0.510 107 N N 0.405 119.192 118.700 0.145 0.000 2.238 107 N HA 0.061 4.795 4.740 -0.011 0.000 0.235 107 N C 0.021 175.591 175.510 0.099 0.000 1.209 107 N CA -0.148 52.960 53.050 0.097 0.000 0.879 107 N CB 0.221 38.753 38.487 0.075 0.000 1.136 107 N HN 0.289 nan 8.380 nan 0.000 0.517 108 R N 1.217 121.786 120.500 0.116 0.000 2.651 108 R HA 0.308 4.642 4.340 -0.011 0.000 0.282 108 R C -2.036 174.350 176.300 0.143 0.000 1.565 108 R CA -1.241 54.930 56.100 0.119 0.000 1.661 108 R CB 1.160 31.522 30.300 0.104 0.000 1.189 108 R HN 0.135 nan 8.270 nan 0.000 0.621 109 P HA -0.113 nan 4.420 nan 0.000 0.225 109 P C 0.197 177.391 177.300 -0.176 0.000 1.148 109 P CA 1.117 64.236 63.100 0.030 0.000 0.779 109 P CB 0.340 32.002 31.700 -0.063 0.000 0.780 110 H N -0.625 118.546 119.070 0.168 0.000 2.475 110 H HA 0.187 4.737 4.556 -0.011 0.000 0.276 110 H C 0.375 175.834 175.328 0.219 0.000 1.126 110 H CA -0.289 55.811 56.048 0.088 0.000 1.023 110 H CB 0.010 29.797 29.762 0.042 0.000 1.669 110 H HN 0.132 nan 8.280 nan 0.000 0.573 111 S N 2.343 118.276 115.700 0.388 0.000 2.593 111 S HA -0.037 4.427 4.470 -0.011 0.000 0.300 111 S C -0.994 173.769 174.600 0.271 0.000 1.267 111 S CA -0.902 57.447 58.200 0.248 0.000 1.065 111 S CB 1.338 64.593 63.200 0.092 0.000 0.807 111 S HN 0.239 nan 8.310 nan 0.000 0.499 112 P HA -0.189 nan 4.420 nan 0.000 0.216 112 P C 0.073 177.426 177.300 0.088 0.000 1.157 112 P CA 1.386 64.552 63.100 0.111 0.000 0.880 112 P CB -0.089 31.647 31.700 0.060 0.000 0.791 113 N N 0.421 119.135 118.700 0.022 0.000 3.114 113 N HA 0.356 5.089 4.740 -0.011 0.000 0.289 113 N C 0.637 176.098 175.510 -0.081 0.000 1.519 113 N CA 0.530 53.573 53.050 -0.011 0.000 1.026 113 N CB 0.512 38.984 38.487 -0.025 0.000 1.306 113 N HN 0.257 nan 8.380 nan 0.000 0.495 114 G N 1.904 110.626 108.800 -0.130 0.000 2.756 114 G HA2 -0.190 3.763 3.960 -0.011 0.000 0.678 114 G HA3 -0.190 3.763 3.960 -0.011 0.000 0.678 114 G C -2.989 171.445 174.900 -0.776 0.000 1.349 114 G CA -1.158 43.737 45.100 -0.340 0.000 0.847 114 G HN 0.172 nan 8.290 nan 0.000 0.548 115 P HA 0.181 nan 4.420 nan 0.000 0.267 115 P C 0.719 177.856 177.300 -0.272 0.000 1.201 115 P CA -0.148 62.675 63.100 -0.461 0.000 0.775 115 P CB 0.532 32.237 31.700 0.009 0.000 0.854 116 L N 2.129 123.225 121.223 -0.211 0.000 2.453 116 L HA 0.097 4.430 4.340 -0.011 0.000 0.272 116 L C 0.947 177.509 176.870 -0.514 0.000 1.182 116 L CA 0.462 55.096 54.840 -0.342 0.000 0.858 116 L CB 0.083 41.994 42.059 -0.247 0.000 1.120 116 L HN 0.436 nan 8.230 nan 0.000 0.474 117 K N 3.997 123.931 120.400 -0.776 0.000 2.427 117 K HA 0.492 4.806 4.320 -0.011 0.000 0.252 117 K C -1.700 174.240 176.600 -1.101 0.000 0.931 117 K CA -0.546 55.204 56.287 -0.894 0.000 0.793 117 K CB 1.471 33.469 32.500 -0.836 0.000 1.211 117 K HN 0.275 nan 8.250 nan 0.000 0.426 118 F N 1.025 120.553 119.950 -0.704 0.000 2.520 118 F HA 0.399 4.920 4.527 -0.010 0.000 0.322 118 F C -0.009 175.302 175.800 -0.815 0.000 1.103 118 F CA -0.733 56.763 58.000 -0.839 0.000 0.926 118 F CB 2.490 40.579 39.000 -1.518 0.000 1.154 118 F HN 0.303 nan 8.300 nan 0.000 0.453 119 S N 1.351 116.843 115.700 -0.347 0.000 2.503 119 S HA 0.489 4.952 4.470 -0.011 0.000 0.301 119 S C -1.074 173.490 174.600 -0.060 0.000 1.087 119 S CA -0.705 57.359 58.200 -0.227 0.000 1.042 119 S CB 1.835 64.959 63.200 -0.126 0.000 1.043 119 S HN 0.569 nan 8.310 nan 0.000 0.489 120 E N 1.970 122.107 120.200 -0.105 0.000 2.176 120 E HA 0.366 4.709 4.350 -0.011 0.000 0.267 120 E C -1.008 175.289 176.600 -0.505 0.000 0.893 120 E CA -0.587 55.712 56.400 -0.168 0.000 0.761 120 E CB 0.918 30.483 29.700 -0.224 0.000 1.133 120 E HN 0.428 nan 8.360 nan 0.000 0.409 121 K N 4.949 125.064 120.400 -0.475 0.000 2.265 121 K HA 0.265 4.578 4.320 -0.011 0.000 0.267 121 K C -1.014 175.103 176.600 -0.806 0.000 0.994 121 K CA -0.701 55.162 56.287 -0.706 0.000 0.860 121 K CB 0.451 32.641 32.500 -0.516 0.000 1.099 121 K HN 0.457 nan 8.250 nan 0.000 0.448 122 F N 5.190 124.840 119.950 -0.500 0.000 2.661 122 F HA 0.079 4.598 4.527 -0.013 0.000 0.356 122 F C 0.747 176.426 175.800 -0.202 0.000 1.244 122 F CA -0.177 57.453 58.000 -0.617 0.000 1.290 122 F CB -0.017 38.600 39.000 -0.639 0.000 1.677 122 F HN 0.418 nan 8.300 nan 0.000 0.649 123 Q N 0.076 119.923 119.800 0.078 0.000 2.248 123 Q HA 0.520 4.854 4.340 -0.011 0.000 0.263 123 Q C 0.282 176.382 176.000 0.166 0.000 1.007 123 Q CA -0.829 55.030 55.803 0.094 0.000 0.877 123 Q CB 1.862 30.620 28.738 0.033 0.000 1.315 123 Q HN 0.466 nan 8.270 nan 0.000 0.454 124 L N 0.034 121.330 121.223 0.122 0.000 2.109 124 L HA 0.177 4.510 4.340 -0.011 0.000 0.207 124 L C 0.558 177.498 176.870 0.118 0.000 1.086 124 L CA 0.884 55.791 54.840 0.113 0.000 0.760 124 L CB 0.030 42.150 42.059 0.101 0.000 0.910 124 L HN 0.589 nan 8.230 nan 0.000 0.437 125 F N -0.656 119.270 119.950 -0.039 0.000 2.576 125 F HA 0.512 5.032 4.527 -0.012 0.000 0.313 125 F C -0.699 175.053 175.800 -0.080 0.000 1.078 125 F CA -0.512 57.444 58.000 -0.074 0.000 0.921 125 F CB 1.948 40.905 39.000 -0.072 0.000 1.232 125 F HN -0.391 nan 8.300 nan 0.000 0.459 126 T N 6.533 120.418 114.554 -1.114 0.000 2.921 126 T HA 0.338 4.682 4.350 -0.011 0.000 0.297 126 T C -2.317 171.582 174.700 -1.336 0.000 1.013 126 T CA -1.022 60.578 62.100 -0.832 0.000 0.990 126 T CB 2.185 70.805 68.868 -0.413 0.000 1.023 126 T HN 0.459 nan 8.240 nan 0.000 0.447 127 P HA 0.192 nan 4.420 nan 0.000 0.245 127 P C -0.252 176.637 177.300 -0.685 0.000 1.203 127 P CA 0.101 62.718 63.100 -0.805 0.000 0.792 127 P CB 0.181 31.515 31.700 -0.610 0.000 0.997 128 F N 0.611 120.453 119.950 -0.180 0.000 2.432 128 F HA 0.262 4.782 4.527 -0.012 0.000 0.329 128 F C 2.055 177.782 175.800 -0.122 0.000 1.076 128 F CA -0.795 57.140 58.000 -0.108 0.000 1.018 128 F CB 0.864 39.824 39.000 -0.068 0.000 1.201 128 F HN -0.269 nan 8.300 nan 0.000 0.489 129 S N 0.517 116.292 115.700 0.126 0.000 2.470 129 S HA 0.037 4.501 4.470 -0.011 0.000 0.225 129 S C 1.137 175.758 174.600 0.035 0.000 1.006 129 S CA 0.373 58.597 58.200 0.041 0.000 0.934 129 S CB -0.376 62.847 63.200 0.039 0.000 0.778 129 S HN 0.644 nan 8.310 nan 0.000 0.517 130 L N 1.783 123.040 121.223 0.056 0.000 2.645 130 L HA 0.357 4.690 4.340 -0.011 0.000 0.235 130 L C 1.112 177.986 176.870 0.007 0.000 1.150 130 L CA -0.227 54.620 54.840 0.013 0.000 0.911 130 L CB -0.520 41.535 42.059 -0.007 0.000 1.077 130 L HN 0.433 nan 8.230 nan 0.000 0.438 131 G N -1.218 107.594 108.800 0.020 0.000 2.600 131 G HA2 0.491 4.444 3.960 -0.011 0.000 0.303 131 G HA3 0.491 4.444 3.960 -0.011 0.000 0.303 131 G C -1.810 173.063 174.900 -0.046 0.000 1.253 131 G CA -0.354 44.753 45.100 0.013 0.000 0.974 131 G HN -0.163 nan 8.290 nan 0.000 0.483 132 F N -0.102 119.711 119.950 -0.228 0.000 2.492 132 F HA 0.573 5.093 4.527 -0.011 0.000 0.327 132 F C 0.089 175.629 175.800 -0.433 0.000 1.079 132 F CA -0.820 56.923 58.000 -0.428 0.000 0.967 132 F CB 2.166 40.788 39.000 -0.630 0.000 1.169 132 F HN 0.407 nan 8.300 nan 0.000 0.472 133 E N 4.299 123.850 120.200 -1.081 0.000 2.183 133 E HA 0.397 4.741 4.350 -0.011 0.000 0.271 133 E C -1.529 174.548 176.600 -0.871 0.000 0.919 133 E CA -0.621 55.389 56.400 -0.650 0.000 0.781 133 E CB 1.962 31.392 29.700 -0.450 0.000 1.140 133 E HN 0.336 nan 8.360 nan 0.000 0.402 134 F N 0.861 120.713 119.950 -0.164 0.000 2.507 134 F HA 0.519 5.041 4.527 -0.008 0.000 0.327 134 F C 0.411 176.234 175.800 0.038 0.000 1.068 134 F CA -0.924 57.027 58.000 -0.081 0.000 0.965 134 F CB 1.432 40.365 39.000 -0.113 0.000 1.192 134 F HN 0.107 nan 8.300 nan 0.000 0.476 135 R N 2.112 122.830 120.500 0.362 0.000 2.562 135 R HA 0.429 4.762 4.340 -0.011 0.000 0.298 135 R C -2.669 173.753 176.300 0.202 0.000 0.961 135 R CA -1.927 54.312 56.100 0.231 0.000 0.881 135 R CB 1.664 32.079 30.300 0.191 0.000 1.159 135 R HN 0.294 nan 8.270 nan 0.000 0.450 136 P HA -0.001 nan 4.420 nan 0.000 0.272 136 P C 0.292 177.569 177.300 -0.039 0.000 1.223 136 P CA 0.344 63.436 63.100 -0.014 0.000 0.784 136 P CB 0.869 32.558 31.700 -0.017 0.000 0.923 137 G N 1.073 109.758 108.800 -0.192 0.000 2.160 137 G HA2 -0.238 3.716 3.960 -0.011 0.000 0.251 137 G HA3 -0.238 3.716 3.960 -0.011 0.000 0.251 137 G C 0.056 175.015 174.900 0.098 0.000 1.008 137 G CA 0.005 45.073 45.100 -0.053 0.000 0.724 137 G HN 0.637 nan 8.290 nan 0.000 0.514 138 R N 0.311 120.800 120.500 -0.020 0.000 2.807 138 R HA 0.649 4.982 4.340 -0.011 0.000 0.276 138 R C 0.003 176.274 176.300 -0.047 0.000 0.979 138 R CA -0.591 55.513 56.100 0.005 0.000 0.928 138 R CB 1.130 31.394 30.300 -0.060 0.000 1.191 138 R HN 0.548 nan 8.270 nan 0.000 0.471 139 E N 1.789 121.877 120.200 -0.186 0.000 2.207 139 E HA 0.427 4.771 4.350 -0.011 0.000 0.270 139 E C -1.000 175.049 176.600 -0.918 0.000 0.927 139 E CA -0.705 55.518 56.400 -0.295 0.000 0.799 139 E CB 1.763 31.348 29.700 -0.191 0.000 1.172 139 E HN 0.345 nan 8.360 nan 0.000 0.404 140 Y N 0.505 120.448 120.300 -0.594 0.000 2.562 140 Y HA 0.530 5.074 4.550 -0.011 0.000 0.343 140 Y C -0.775 174.535 175.900 -0.983 0.000 1.025 140 Y CA -1.035 56.716 58.100 -0.582 0.000 1.082 140 Y CB 1.690 40.131 38.460 -0.031 0.000 1.264 140 Y HN 0.445 nan 8.280 nan 0.000 0.478 141 F N 0.662 120.591 119.950 -0.036 0.000 2.565 141 F HA 0.614 5.135 4.527 -0.010 0.000 0.313 141 F C -1.300 174.423 175.800 -0.128 0.000 1.091 141 F CA -1.352 56.647 58.000 -0.003 0.000 0.915 141 F CB 1.453 40.490 39.000 0.061 0.000 1.208 141 F HN 0.257 nan 8.300 nan 0.000 0.453 142 Y N 3.202 123.876 120.300 0.623 0.000 2.462 142 Y HA 0.781 5.326 4.550 -0.009 0.000 0.346 142 Y C -0.086 176.224 175.900 0.683 0.000 0.976 142 Y CA -1.346 57.092 58.100 0.563 0.000 1.044 142 Y CB 2.099 40.889 38.460 0.550 0.000 1.230 142 Y HN 0.506 nan 8.280 nan 0.000 0.455 143 I N -0.814 120.156 120.570 0.665 0.000 3.095 143 I HA 0.936 5.099 4.170 -0.011 0.000 0.310 143 I C -0.932 175.471 176.117 0.477 0.000 1.196 143 I CA -1.038 60.616 61.300 0.591 0.000 0.985 143 I CB 2.655 40.878 38.000 0.372 0.000 1.250 143 I HN 0.523 nan 8.210 nan 0.000 0.446 144 S N 1.252 117.217 115.700 0.442 0.000 2.599 144 S HA 0.829 5.292 4.470 -0.011 0.000 0.287 144 S C -0.597 174.162 174.600 0.265 0.000 1.105 144 S CA -0.444 57.917 58.200 0.269 0.000 0.899 144 S CB 1.677 64.942 63.200 0.108 0.000 1.100 144 S HN 1.030 nan 8.310 nan 0.000 0.482 145 S N 0.581 116.415 115.700 0.224 0.000 2.521 145 S HA 0.795 5.259 4.470 -0.011 0.000 0.295 145 S C -0.012 174.725 174.600 0.228 0.000 1.098 145 S CA -0.687 57.569 58.200 0.092 0.000 0.999 145 S CB 1.098 64.092 63.200 -0.345 0.000 1.034 145 S HN 1.553 nan 8.310 nan 0.000 0.483 146 A N 3.140 126.085 122.820 0.207 0.000 2.540 146 A HA 0.379 4.693 4.320 -0.011 0.000 0.239 146 A C 1.123 178.694 177.584 -0.021 0.000 1.061 146 A CA -0.485 51.563 52.037 0.019 0.000 0.758 146 A CB -0.460 18.533 19.000 -0.012 0.000 0.991 146 A HN 0.974 nan 8.150 nan 0.000 0.502 147 I N 2.024 122.538 120.570 -0.093 0.000 2.286 147 I HA -0.055 4.108 4.170 -0.011 0.000 0.245 147 I C -1.208 174.891 176.117 -0.030 0.000 1.104 147 I CA 0.608 61.883 61.300 -0.041 0.000 1.397 147 I CB -0.897 37.075 38.000 -0.046 0.000 1.072 147 I HN 0.472 nan 8.210 nan 0.000 0.417 151 N N -0.250 118.469 118.700 0.032 0.000 2.314 151 N HA 0.459 5.192 4.740 -0.011 0.000 0.304 151 N C 1.101 176.641 175.510 0.049 0.000 1.073 151 N CA 0.135 53.205 53.050 0.032 0.000 0.822 151 N CB 1.913 40.412 38.487 0.020 0.000 1.280 151 N HN 0.462 nan 8.380 nan 0.000 0.489 152 G N 1.313 110.138 108.800 0.042 0.000 2.243 152 G HA2 -0.404 3.550 3.960 -0.011 0.000 0.276 152 G HA3 -0.404 3.550 3.960 -0.011 0.000 0.276 152 G C 0.508 175.440 174.900 0.053 0.000 0.997 152 G CA 0.838 45.965 45.100 0.044 0.000 0.693 152 G HN 0.772 nan 8.290 nan 0.000 0.529 153 R N -0.200 120.338 120.500 0.063 0.000 4.302 153 R HA -0.202 4.131 4.340 -0.011 0.000 0.123 153 R C 1.606 177.946 176.300 0.067 0.000 0.277 153 R CA 1.966 58.114 56.100 0.079 0.000 0.793 153 R CB -0.325 30.023 30.300 0.080 0.000 1.182 153 R HN 0.913 nan 8.270 nan 0.000 0.337 154 R N -0.380 120.162 120.500 0.070 0.000 3.647 154 R HA -0.005 4.328 4.340 -0.011 0.000 0.041 154 R C -0.370 175.960 176.300 0.049 0.000 0.794 154 R CA 0.104 56.233 56.100 0.049 0.000 2.582 154 R CB -0.268 30.052 30.300 0.033 0.000 1.295 154 R HN 0.345 nan 8.270 nan 0.000 0.481 155 S N 1.422 117.155 115.700 0.056 0.000 2.652 155 S HA 0.739 5.202 4.470 -0.011 0.000 0.270 155 S C 0.384 175.034 174.600 0.083 0.000 1.243 155 S CA -0.097 58.136 58.200 0.054 0.000 0.999 155 S CB 1.634 64.866 63.200 0.054 0.000 0.973 155 S HN 0.788 nan 8.310 nan 0.000 0.544 156 c N 0.327 118.973 118.600 0.077 0.000 3.239 156 c HA 0.676 5.239 4.570 -0.011 0.000 0.317 156 c C -0.697 173.450 174.090 0.095 0.000 1.310 156 c CA -1.224 55.175 56.329 0.116 0.000 1.371 156 c CB -0.407 42.184 42.510 0.135 0.000 1.714 156 c HN 0.936 nan 8.230 nan 0.000 0.473 157 L N 2.579 123.856 121.223 0.090 0.000 2.395 157 L HA 0.602 4.935 4.340 -0.011 0.000 0.269 157 L C 0.353 177.312 176.870 0.148 0.000 1.133 157 L CA 0.263 55.071 54.840 -0.054 0.000 0.812 157 L CB 0.954 42.672 42.059 -0.568 0.000 1.125 157 L HN 1.001 nan 8.230 nan 0.000 0.452 158 K N 2.493 123.020 120.400 0.212 0.000 2.548 158 K HA 0.810 5.124 4.320 -0.011 0.000 0.282 158 K C -1.809 175.143 176.600 0.588 0.000 1.006 158 K CA -1.025 55.526 56.287 0.440 0.000 0.892 158 K CB 2.298 34.891 32.500 0.155 0.000 1.499 158 K HN 0.340 nan 8.250 nan 0.000 0.433 159 L N 0.219 121.921 121.223 0.799 0.000 2.513 159 L HA 0.502 4.835 4.340 -0.011 0.000 0.261 159 L C -1.831 175.417 176.870 0.630 0.000 0.945 159 L CA -0.319 54.871 54.840 0.583 0.000 0.848 159 L CB 2.333 44.645 42.059 0.422 0.000 1.334 159 L HN 0.791 nan 8.230 nan 0.000 0.407 160 K N 3.455 124.089 120.400 0.390 0.000 2.206 160 K HA 0.791 5.105 4.320 -0.011 0.000 0.264 160 K C -1.784 174.884 176.600 0.113 0.000 0.967 160 K CA -0.684 55.711 56.287 0.179 0.000 0.844 160 K CB 1.796 34.395 32.500 0.165 0.000 1.099 160 K HN 0.528 nan 8.250 nan 0.000 0.441 161 V N 5.553 125.482 119.914 0.025 0.000 2.443 161 V HA 0.325 4.438 4.120 -0.011 0.000 0.293 161 V C -1.049 175.034 176.094 -0.017 0.000 1.021 161 V CA -0.850 61.444 62.300 -0.010 0.000 0.848 161 V CB 1.049 32.899 31.823 0.046 0.000 0.998 161 V HN 0.653 nan 8.190 nan 0.000 0.424 162 F N 6.070 125.916 119.950 -0.174 0.000 2.415 162 F HA 0.649 5.169 4.527 -0.012 0.000 0.348 162 F C -0.097 175.601 175.800 -0.171 0.000 1.119 162 F CA -0.719 57.199 58.000 -0.136 0.000 1.069 162 F CB 1.540 40.487 39.000 -0.088 0.000 1.124 162 F HN 0.258 nan 8.300 nan 0.000 0.472 163 V N 7.640 127.106 119.914 -0.747 0.000 2.353 163 V HA 0.342 4.456 4.120 -0.011 0.000 0.264 163 V C 0.457 175.939 176.094 -1.021 0.000 1.049 163 V CA -0.713 61.185 62.300 -0.670 0.000 0.896 163 V CB 0.296 31.950 31.823 -0.281 0.000 1.025 163 V HN 0.685 nan 8.190 nan 0.000 0.475 164 R N 6.128 126.183 120.500 -0.742 0.000 2.698 164 R HA 0.139 4.473 4.340 -0.011 0.000 0.266 164 R C -2.136 174.000 176.300 -0.275 0.000 1.026 164 R CA -0.969 54.846 56.100 -0.475 0.000 1.102 164 R CB 0.186 30.412 30.300 -0.123 0.000 0.978 164 R HN 0.480 nan 8.270 nan 0.000 0.436 165 P HA -0.028 nan 4.420 nan 0.000 0.272 165 P C -0.616 176.671 177.300 -0.021 0.000 1.223 165 P CA -0.089 62.988 63.100 -0.037 0.000 0.784 165 P CB 0.451 32.175 31.700 0.039 0.000 0.923 166 T N 3.556 118.104 114.554 -0.009 0.000 2.908 166 T HA 0.022 4.366 4.350 -0.011 0.000 0.301 166 T C 1.244 175.949 174.700 0.009 0.000 1.019 166 T CA 0.898 62.998 62.100 -0.000 0.000 1.152 166 T CB -0.485 68.387 68.868 0.007 0.000 0.966 166 T HN 0.904 nan 8.240 nan 0.000 0.540 167 N N 0.959 119.666 118.700 0.011 0.000 2.303 167 N HA -0.224 4.509 4.740 -0.011 0.000 0.197 167 N C 0.871 176.394 175.510 0.022 0.000 1.564 167 N CA 1.274 54.334 53.050 0.017 0.000 3.304 167 N CB -1.628 36.870 38.487 0.018 0.000 0.908 167 N HN 0.450 nan 8.380 nan 0.000 0.544 168 S N 0.028 115.743 115.700 0.025 0.000 2.723 168 S HA 0.201 4.665 4.470 -0.011 0.000 0.231 168 S C 0.749 175.368 174.600 0.031 0.000 0.967 168 S CA 0.713 58.935 58.200 0.037 0.000 0.958 168 S CB -0.562 62.674 63.200 0.059 0.000 0.778 168 S HN 0.565 nan 8.310 nan 0.000 0.537 169 c N 1.959 120.571 118.600 0.021 0.000 2.849 169 c HA 0.440 5.004 4.570 -0.011 0.000 0.271 169 c C 0.168 174.273 174.090 0.025 0.000 1.519 169 c CA -0.781 55.561 56.329 0.021 0.000 1.783 169 c CB -1.530 40.985 42.510 0.008 0.000 2.869 169 c HN 0.494 nan 8.230 nan 0.000 0.527 170 M N 0.000 119.615 119.600 0.025 0.000 2.572 170 M HA 0.000 4.474 4.480 -0.011 0.000 0.227 170 M CA 0.000 55.313 55.300 0.023 0.000 0.988 170 M CB 0.000 32.615 32.600 0.024 0.000 1.302 170 M HN 0.000 nan 8.290 nan 0.000 0.411