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 3mtx_1_A DATA FIRST_RESID 21 DATA SEQUENCE EWPTHTVcKE ENLEIYYKSc DPQQDFAFSI DRcSDVTTHT FDIRAAMVLR DATA SEQUENCE QSIKELYAKV DLIINGKTVL SYSETLcGPG LSKLIFcGKK KGEHLYYEGP DATA SEQUENCE ITLGIKEIPQ RDYTITARLT NEDRATVAcA DFTVKNYL 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 21 E HA 0.000 nan 4.350 nan 0.000 0.291 21 E C 0.000 176.442 176.600 -0.263 0.000 1.382 21 E CA 0.000 56.262 56.400 -0.231 0.000 0.976 21 E CB 0.000 29.500 29.700 -0.334 0.000 0.812 22 W N 3.620 124.877 121.300 -0.071 0.000 2.137 22 W HA 0.281 4.941 4.660 -0.001 0.000 0.344 22 W C -1.812 174.601 176.519 -0.178 0.000 1.286 22 W CA -1.408 55.882 57.345 -0.093 0.000 1.240 22 W CB 0.110 29.535 29.460 -0.059 0.000 1.141 22 W HN 0.012 nan 8.180 nan 0.000 0.579 23 P HA 0.103 nan 4.420 nan 0.000 0.274 23 P C -0.556 176.460 177.300 -0.473 0.000 1.237 23 P CA -0.215 62.736 63.100 -0.248 0.000 0.793 23 P CB 0.630 32.138 31.700 -0.321 0.000 0.977 24 T N 2.528 116.835 114.554 -0.410 0.000 2.743 24 T HA 0.227 4.576 4.350 -0.001 0.000 0.293 24 T C -0.039 174.376 174.700 -0.476 0.000 0.945 24 T CA -0.205 61.658 62.100 -0.395 0.000 1.030 24 T CB -0.215 68.506 68.868 -0.244 0.000 0.912 24 T HN 0.306 nan 8.240 nan 0.000 0.483 25 H N 1.964 120.779 119.070 -0.425 0.000 2.473 25 H HA 0.268 4.823 4.556 -0.001 0.000 0.327 25 H C 0.253 175.541 175.328 -0.068 0.000 1.105 25 H CA -0.416 55.422 56.048 -0.349 0.000 1.280 25 H CB 1.144 30.467 29.762 -0.731 0.000 1.450 25 H HN 0.439 nan 8.280 nan 0.000 0.492 26 T N 3.095 117.765 114.554 0.194 0.000 2.761 26 T HA 0.127 4.476 4.350 -0.001 0.000 0.296 26 T C 1.484 176.253 174.700 0.116 0.000 0.934 26 T CA -0.337 61.879 62.100 0.193 0.000 1.091 26 T CB 0.855 69.832 68.868 0.183 0.000 0.896 26 T HN 0.333 nan 8.240 nan 0.000 0.515 27 V N 1.921 121.866 119.914 0.052 0.000 2.690 27 V HA 0.152 4.271 4.120 -0.001 0.000 0.240 27 V C 0.721 176.821 176.094 0.011 0.000 1.078 27 V CA 0.480 62.872 62.300 0.153 0.000 1.102 27 V CB 0.458 32.484 31.823 0.338 0.000 0.800 27 V HN 0.860 nan 8.190 nan 0.000 0.479 28 c N 0.471 118.989 118.600 -0.138 0.000 2.609 28 c HA 0.650 5.220 4.570 -0.001 0.000 0.313 28 c C -0.312 173.637 174.090 -0.234 0.000 1.175 28 c CA -1.284 54.954 56.329 -0.150 0.000 1.434 28 c CB 1.344 43.762 42.510 -0.153 0.000 2.005 28 c HN 0.455 nan 8.230 nan 0.000 0.471 29 K N 3.001 123.321 120.400 -0.133 0.000 2.790 29 K HA 0.328 4.648 4.320 -0.001 0.000 0.253 29 K C -0.629 175.943 176.600 -0.046 0.000 1.082 29 K CA 0.091 56.319 56.287 -0.098 0.000 1.067 29 K CB 0.768 33.248 32.500 -0.034 0.000 1.284 29 K HN 0.987 nan 8.250 nan 0.000 0.529 30 E N 1.557 121.726 120.200 -0.052 0.000 2.431 30 E HA 0.205 4.554 4.350 -0.001 0.000 0.268 30 E C 0.211 176.803 176.600 -0.012 0.000 0.953 30 E CA -0.938 55.447 56.400 -0.025 0.000 0.810 30 E CB 1.236 30.919 29.700 -0.028 0.000 1.369 30 E HN 0.346 nan 8.360 nan 0.000 0.440 31 E N 0.227 120.431 120.200 0.007 0.000 2.086 31 E HA -0.257 4.092 4.350 -0.001 0.000 0.205 31 E C 0.606 177.234 176.600 0.046 0.000 1.027 31 E CA 1.842 58.260 56.400 0.030 0.000 0.830 31 E CB -0.007 29.712 29.700 0.033 0.000 0.751 31 E HN 0.440 nan 8.360 nan 0.000 0.456 32 N N -0.367 118.350 118.700 0.028 0.000 2.235 32 N HA 0.133 4.872 4.740 -0.001 0.000 0.231 32 N C -1.097 174.363 175.510 -0.083 0.000 1.177 32 N CA -0.069 53.011 53.050 0.051 0.000 0.874 32 N CB 1.194 39.736 38.487 0.093 0.000 1.097 32 N HN 0.049 nan 8.380 nan 0.000 0.518 33 L N 0.921 122.067 121.223 -0.127 0.000 2.505 33 L HA 0.423 4.762 4.340 -0.001 0.000 0.266 33 L C -1.458 175.287 176.870 -0.208 0.000 0.954 33 L CA -0.325 54.395 54.840 -0.199 0.000 0.852 33 L CB 1.759 43.735 42.059 -0.138 0.000 1.282 33 L HN -0.066 nan 8.230 nan 0.000 0.403 34 E N 5.992 126.027 120.200 -0.275 0.000 2.292 34 E HA 0.676 5.025 4.350 -0.001 0.000 0.272 34 E C -1.376 174.996 176.600 -0.380 0.000 0.881 34 E CA -0.633 55.579 56.400 -0.313 0.000 0.754 34 E CB 2.967 32.565 29.700 -0.169 0.000 1.201 34 E HN 0.504 nan 8.360 nan 0.000 0.425 35 I N 2.549 122.788 120.570 -0.550 0.000 2.571 35 I HA 0.377 4.546 4.170 -0.001 0.000 0.289 35 I C -1.455 174.358 176.117 -0.508 0.000 1.115 35 I CA -0.748 60.332 61.300 -0.367 0.000 1.045 35 I CB 1.242 39.151 38.000 -0.152 0.000 1.238 35 I HN 0.477 nan 8.210 nan 0.000 0.424 36 Y N 5.169 125.530 120.300 0.102 0.000 2.545 36 Y HA 0.640 5.189 4.550 -0.001 0.000 0.348 36 Y C -0.628 175.353 175.900 0.135 0.000 1.002 36 Y CA -0.999 57.150 58.100 0.081 0.000 1.039 36 Y CB 2.006 40.455 38.460 -0.018 0.000 1.271 36 Y HN 0.474 nan 8.280 nan 0.000 0.467 37 Y N -0.596 119.767 120.300 0.104 0.000 2.553 37 Y HA 0.805 5.354 4.550 -0.001 0.000 0.347 37 Y C -1.504 174.313 175.900 -0.137 0.000 1.019 37 Y CA -1.736 56.241 58.100 -0.205 0.000 1.032 37 Y CB 1.998 40.099 38.460 -0.599 0.000 1.284 37 Y HN 0.563 nan 8.280 nan 0.000 0.466 38 K N 2.218 122.558 120.400 -0.100 0.000 2.482 38 K HA 0.458 4.777 4.320 -0.001 0.000 0.251 38 K C -1.026 175.604 176.600 0.050 0.000 0.936 38 K CA -0.762 55.480 56.287 -0.076 0.000 0.791 38 K CB 2.016 34.484 32.500 -0.054 0.000 1.213 38 K HN 0.874 nan 8.250 nan 0.000 0.428 39 S N 2.402 118.149 115.700 0.078 0.000 2.537 39 S HA 0.024 4.493 4.470 -0.001 0.000 0.286 39 S C 0.852 175.587 174.600 0.225 0.000 1.299 39 S CA -0.567 57.726 58.200 0.154 0.000 1.067 39 S CB -0.200 62.959 63.200 -0.070 0.000 0.864 39 S HN 0.733 nan 8.310 nan 0.000 0.494 40 c N 2.693 121.402 118.600 0.183 0.000 2.780 40 c HA 0.394 4.963 4.570 -0.001 0.000 0.287 40 c C 0.453 174.649 174.090 0.177 0.000 1.288 40 c CA -1.007 55.423 56.329 0.169 0.000 1.713 40 c CB -1.723 40.844 42.510 0.095 0.000 1.955 40 c HN 0.813 nan 8.230 nan 0.000 0.613 41 D N 2.710 123.229 120.400 0.199 0.000 2.316 41 D HA 0.233 4.873 4.640 -0.001 0.000 0.245 41 D C -1.104 175.397 176.300 0.334 0.000 1.171 41 D CA -2.076 52.032 54.000 0.180 0.000 0.856 41 D CB 1.577 42.441 40.800 0.105 0.000 1.090 41 D HN 0.129 nan 8.370 nan 0.000 0.476 42 P HA -0.125 nan 4.420 nan 0.000 0.223 42 P C 0.967 178.499 177.300 0.387 0.000 1.151 42 P CA 0.774 64.054 63.100 0.300 0.000 0.787 42 P CB 0.502 32.274 31.700 0.120 0.000 0.788 43 Q N 0.143 120.121 119.800 0.297 0.000 2.119 43 Q HA -0.072 4.268 4.340 -0.001 0.000 0.201 43 Q C 1.357 177.582 176.000 0.375 0.000 0.972 43 Q CA 1.225 57.184 55.803 0.260 0.000 0.847 43 Q CB -0.229 28.586 28.738 0.130 0.000 0.903 43 Q HN 0.598 nan 8.270 nan 0.000 0.433 44 Q N -1.117 118.825 119.800 0.237 0.000 2.633 44 Q HA 0.447 4.787 4.340 -0.001 0.000 0.289 44 Q C -1.418 173.991 176.000 -0.985 0.000 0.940 44 Q CA -0.773 54.860 55.803 -0.284 0.000 0.785 44 Q CB 1.281 29.919 28.738 -0.167 0.000 1.467 44 Q HN -0.219 nan 8.270 nan 0.000 0.401 45 D N 0.104 119.655 120.400 -1.415 0.000 2.466 45 D HA 0.689 5.328 4.640 -0.001 0.000 0.262 45 D C -0.932 175.184 176.300 -0.306 0.000 1.177 45 D CA -0.139 53.288 54.000 -0.955 0.000 1.035 45 D CB 0.934 41.213 40.800 -0.869 0.000 1.105 45 D HN 0.468 nan 8.370 nan 0.000 0.551 46 F N -1.742 118.077 119.950 -0.219 0.000 2.711 46 F HA 0.746 5.272 4.527 -0.002 0.000 0.313 46 F C -1.476 174.290 175.800 -0.057 0.000 1.141 46 F CA -1.373 56.538 58.000 -0.148 0.000 0.941 46 F CB 0.852 39.760 39.000 -0.154 0.000 1.349 46 F HN 0.269 nan 8.300 nan 0.000 0.464 47 A N 1.618 124.524 122.820 0.144 0.000 2.312 47 A HA 0.831 5.150 4.320 -0.001 0.000 0.326 47 A C -1.863 175.901 177.584 0.301 0.000 1.172 47 A CA -0.591 51.506 52.037 0.099 0.000 0.821 47 A CB 0.835 19.882 19.000 0.078 0.000 1.166 47 A HN 1.038 nan 8.150 nan 0.000 0.493 48 F N 1.475 121.458 119.950 0.056 0.000 2.622 48 F HA 0.592 5.119 4.527 -0.000 0.000 0.318 48 F C -0.463 175.419 175.800 0.136 0.000 1.135 48 F CA 0.041 58.091 58.000 0.083 0.000 1.015 48 F CB 1.822 40.774 39.000 -0.080 0.000 1.275 48 F HN 0.648 nan 8.300 nan 0.000 0.457 49 S N 5.749 121.273 115.700 -0.292 0.000 2.564 49 S HA 0.784 5.253 4.470 -0.001 0.000 0.274 49 S C -1.472 172.925 174.600 -0.338 0.000 1.124 49 S CA -0.593 57.521 58.200 -0.144 0.000 0.869 49 S CB 1.344 64.519 63.200 -0.042 0.000 1.105 49 S HN 0.569 nan 8.310 nan 0.000 0.472 50 I N 3.221 123.723 120.570 -0.114 0.000 2.378 50 I HA 0.330 4.499 4.170 -0.001 0.000 0.291 50 I C 0.139 176.246 176.117 -0.017 0.000 0.992 50 I CA -0.696 60.573 61.300 -0.052 0.000 1.154 50 I CB 1.854 39.855 38.000 0.003 0.000 1.315 50 I HN 0.656 nan 8.210 nan 0.000 0.448 51 D N 3.770 124.171 120.400 0.001 0.000 2.117 51 D HA -0.086 4.554 4.640 -0.001 0.000 0.198 51 D C 0.884 177.188 176.300 0.006 0.000 0.982 51 D CA 1.463 55.463 54.000 0.000 0.000 0.828 51 D CB 0.180 40.981 40.800 0.001 0.000 0.967 51 D HN 0.363 nan 8.370 nan 0.000 0.464 52 R N 0.173 120.684 120.500 0.018 0.000 2.507 52 R HA 0.223 4.562 4.340 -0.001 0.000 0.298 52 R C 0.414 176.703 176.300 -0.018 0.000 1.087 52 R CA -0.362 55.742 56.100 0.006 0.000 0.917 52 R CB 0.626 30.936 30.300 0.017 0.000 1.173 52 R HN -0.042 nan 8.270 nan 0.000 0.472 53 c N 0.929 119.503 118.600 -0.044 0.000 2.413 53 c HA -0.155 4.414 4.570 -0.001 0.000 0.276 53 c C 2.639 176.668 174.090 -0.102 0.000 1.248 53 c CA 1.701 57.974 56.329 -0.093 0.000 1.742 53 c CB -0.648 41.811 42.510 -0.085 0.000 2.017 53 c HN 0.921 nan 8.230 nan 0.000 0.481 54 S N 0.757 116.424 115.700 -0.056 0.000 2.469 54 S HA -0.165 4.304 4.470 -0.001 0.000 0.238 54 S C 1.082 175.668 174.600 -0.023 0.000 0.998 54 S CA 1.650 59.826 58.200 -0.039 0.000 0.957 54 S CB -0.523 62.668 63.200 -0.016 0.000 0.764 54 S HN 0.551 nan 8.310 nan 0.000 0.514 55 D N 1.899 122.294 120.400 -0.008 0.000 2.264 55 D HA -0.051 4.589 4.640 -0.001 0.000 0.208 55 D C 2.171 178.502 176.300 0.053 0.000 0.966 55 D CA 1.148 55.182 54.000 0.056 0.000 0.864 55 D CB -0.406 40.471 40.800 0.129 0.000 0.933 55 D HN 0.544 nan 8.370 nan 0.000 0.499 56 V N -0.122 119.700 119.914 -0.153 0.000 2.568 56 V HA -0.239 3.880 4.120 -0.001 0.000 0.253 56 V C 2.282 178.365 176.094 -0.018 0.000 1.072 56 V CA 2.181 64.303 62.300 -0.297 0.000 1.084 56 V CB -1.776 29.737 31.823 -0.517 0.000 0.676 56 V HN 0.211 nan 8.190 nan 0.000 0.469 57 T N -0.754 113.802 114.554 0.004 0.000 2.962 57 T HA -0.162 4.187 4.350 -0.001 0.000 0.270 57 T C 1.711 176.452 174.700 0.069 0.000 1.088 57 T CA 1.821 63.946 62.100 0.043 0.000 1.127 57 T CB -0.991 67.896 68.868 0.032 0.000 0.883 57 T HN 0.819 nan 8.240 nan 0.000 0.493 58 T N -3.134 111.475 114.554 0.091 0.000 3.107 58 T HA 0.242 4.592 4.350 -0.001 0.000 0.249 58 T C 1.338 176.111 174.700 0.122 0.000 1.096 58 T CA 1.469 63.625 62.100 0.093 0.000 1.012 58 T CB -1.249 67.670 68.868 0.086 0.000 0.977 58 T HN 1.023 nan 8.240 nan 0.000 0.527 59 H N -1.595 117.590 119.070 0.191 0.000 3.906 59 H HA -0.171 4.384 4.556 -0.001 0.000 0.179 59 H C 0.596 176.041 175.328 0.194 0.000 0.941 59 H CA 1.317 57.500 56.048 0.225 0.000 1.232 59 H CB -2.821 27.009 29.762 0.113 0.000 1.037 59 H HN 0.721 nan 8.280 nan 0.000 0.362 60 T N 0.722 115.380 114.554 0.173 0.000 2.812 60 T HA 0.633 4.983 4.350 -0.001 0.000 0.282 60 T C -0.494 174.303 174.700 0.161 0.000 0.990 60 T CA 0.175 62.297 62.100 0.037 0.000 0.960 60 T CB 0.801 69.666 68.868 -0.005 0.000 0.948 60 T HN 1.181 nan 8.240 nan 0.000 0.438 61 F N -0.414 119.551 119.950 0.025 0.000 2.668 61 F HA 0.695 5.221 4.527 -0.001 0.000 0.309 61 F C -1.129 174.680 175.800 0.016 0.000 1.117 61 F CA -1.424 56.586 58.000 0.016 0.000 0.951 61 F CB 0.950 39.960 39.000 0.016 0.000 1.323 61 F HN 0.168 nan 8.300 nan 0.000 0.451 62 D N 2.852 123.348 120.400 0.160 0.000 2.210 62 D HA 0.556 5.195 4.640 -0.001 0.000 0.249 62 D C -0.065 176.283 176.300 0.079 0.000 1.078 62 D CA 0.079 54.110 54.000 0.052 0.000 0.875 62 D CB 1.860 42.670 40.800 0.018 0.000 1.175 62 D HN 0.788 nan 8.370 nan 0.000 0.440 63 I N -1.842 118.728 120.570 -0.001 0.000 3.002 63 I HA 0.630 4.799 4.170 -0.001 0.000 0.310 63 I C -0.835 175.208 176.117 -0.124 0.000 1.087 63 I CA -1.095 60.134 61.300 -0.117 0.000 1.017 63 I CB 2.344 40.208 38.000 -0.227 0.000 1.226 63 I HN -0.058 nan 8.210 nan 0.000 0.443 64 R N 2.942 123.327 120.500 -0.191 0.000 2.599 64 R HA 0.861 5.200 4.340 -0.001 0.000 0.295 64 R C -1.226 175.026 176.300 -0.080 0.000 0.963 64 R CA -0.912 55.134 56.100 -0.091 0.000 0.883 64 R CB 1.985 32.253 30.300 -0.053 0.000 1.171 64 R HN 0.935 nan 8.270 nan 0.000 0.450 65 A N 1.174 124.033 122.820 0.065 0.000 2.549 65 A HA 0.857 5.176 4.320 -0.001 0.000 0.297 65 A C -1.550 176.084 177.584 0.083 0.000 1.061 65 A CA -0.574 51.542 52.037 0.131 0.000 0.690 65 A CB 2.207 21.338 19.000 0.219 0.000 1.287 65 A HN 0.790 nan 8.150 nan 0.000 0.402 66 A N 1.611 124.458 122.820 0.045 0.000 2.488 66 A HA 0.875 5.194 4.320 -0.001 0.000 0.298 66 A C -0.654 176.837 177.584 -0.155 0.000 1.044 66 A CA 0.042 51.969 52.037 -0.183 0.000 0.693 66 A CB 0.995 19.911 19.000 -0.140 0.000 1.272 66 A HN 2.261 nan 8.150 nan 0.000 0.402 67 M N 0.854 120.266 119.600 -0.313 0.000 2.603 67 M HA 0.686 5.165 4.480 -0.001 0.000 0.275 67 M C -1.758 174.339 176.300 -0.339 0.000 1.226 67 M CA -0.803 54.358 55.300 -0.232 0.000 0.870 67 M CB 1.633 34.126 32.600 -0.178 0.000 1.716 67 M HN 0.266 nan 8.290 nan 0.000 0.482 68 V N 2.530 122.242 119.914 -0.337 0.000 2.488 68 V HA 0.281 4.400 4.120 -0.001 0.000 0.277 68 V C -0.230 175.718 176.094 -0.243 0.000 1.046 68 V CA -0.573 61.483 62.300 -0.407 0.000 0.986 68 V CB 1.067 32.627 31.823 -0.439 0.000 0.989 68 V HN 0.711 nan 8.190 nan 0.000 0.475 69 L N 6.989 128.091 121.223 -0.202 0.000 2.313 69 L HA 0.373 4.712 4.340 -0.001 0.000 0.282 69 L C 1.197 178.013 176.870 -0.089 0.000 1.092 69 L CA 0.612 55.372 54.840 -0.133 0.000 0.831 69 L CB 0.514 42.507 42.059 -0.109 0.000 1.159 69 L HN 0.476 nan 8.230 nan 0.000 0.442 70 R N 2.690 123.150 120.500 -0.066 0.000 2.362 70 R HA 0.276 4.615 4.340 -0.001 0.000 0.227 70 R C -0.421 175.869 176.300 -0.017 0.000 0.905 70 R CA 0.051 56.129 56.100 -0.036 0.000 1.067 70 R CB 0.507 30.793 30.300 -0.023 0.000 1.078 70 R HN 0.615 nan 8.270 nan 0.000 0.516 71 Q N -0.464 119.325 119.800 -0.019 0.000 2.451 71 Q HA 0.218 4.557 4.340 -0.001 0.000 0.281 71 Q C -0.602 175.397 176.000 -0.002 0.000 1.099 71 Q CA -0.529 55.271 55.803 -0.004 0.000 0.806 71 Q CB 2.185 30.923 28.738 0.001 0.000 1.419 71 Q HN -0.098 nan 8.270 nan 0.000 0.427 72 S N 0.870 116.575 115.700 0.008 0.000 2.560 72 S HA 0.183 4.652 4.470 -0.001 0.000 0.284 72 S C 0.751 175.357 174.600 0.011 0.000 1.327 72 S CA -0.258 57.949 58.200 0.011 0.000 1.055 72 S CB -0.066 63.144 63.200 0.016 0.000 0.868 72 S HN 0.565 nan 8.310 nan 0.000 0.506 73 I N 1.691 122.268 120.570 0.011 0.000 3.424 73 I HA 0.398 4.567 4.170 -0.001 0.000 0.339 73 I C 1.223 177.332 176.117 -0.013 0.000 1.549 73 I CA -0.793 60.509 61.300 0.003 0.000 1.049 73 I CB 0.084 38.096 38.000 0.021 0.000 1.439 73 I HN 0.507 nan 8.210 nan 0.000 0.500 74 K N 1.732 122.129 120.400 -0.005 0.000 2.089 74 K HA -0.084 4.235 4.320 -0.001 0.000 0.210 74 K C 0.581 177.152 176.600 -0.047 0.000 1.048 74 K CA 1.917 58.197 56.287 -0.011 0.000 0.926 74 K CB -0.506 31.997 32.500 0.006 0.000 0.714 74 K HN 0.815 nan 8.250 nan 0.000 0.448 75 E N -0.993 119.171 120.200 -0.060 0.000 2.212 75 E HA 0.552 4.901 4.350 -0.001 0.000 0.268 75 E C -1.442 174.993 176.600 -0.275 0.000 0.902 75 E CA -0.730 55.549 56.400 -0.202 0.000 0.779 75 E CB 1.839 31.486 29.700 -0.087 0.000 1.172 75 E HN 0.076 nan 8.360 nan 0.000 0.409 76 L N 3.153 124.089 121.223 -0.478 0.000 2.409 76 L HA 0.460 4.799 4.340 -0.001 0.000 0.272 76 L C -1.984 174.577 176.870 -0.514 0.000 0.980 76 L CA -0.503 54.137 54.840 -0.333 0.000 0.826 76 L CB 0.917 42.889 42.059 -0.145 0.000 1.268 76 L HN 0.471 nan 8.230 nan 0.000 0.407 77 Y N 3.190 123.484 120.300 -0.011 0.000 2.462 77 Y HA 0.832 5.381 4.550 -0.001 0.000 0.346 77 Y C 0.143 176.030 175.900 -0.022 0.000 0.976 77 Y CA -0.717 57.375 58.100 -0.013 0.000 1.044 77 Y CB 2.188 40.643 38.460 -0.009 0.000 1.230 77 Y HN 0.715 nan 8.280 nan 0.000 0.455 78 A N 2.993 125.886 122.820 0.123 0.000 2.350 78 A HA 0.776 5.096 4.320 -0.001 0.000 0.324 78 A C -1.080 176.513 177.584 0.016 0.000 1.118 78 A CA -0.913 51.149 52.037 0.043 0.000 0.783 78 A CB 1.334 20.338 19.000 0.007 0.000 1.236 78 A HN 0.706 nan 8.150 nan 0.000 0.457 79 K N 1.949 122.323 120.400 -0.045 0.000 2.426 79 K HA 0.627 4.946 4.320 -0.001 0.000 0.254 79 K C -1.845 174.639 176.600 -0.193 0.000 0.936 79 K CA -0.383 55.840 56.287 -0.108 0.000 0.801 79 K CB 1.755 34.222 32.500 -0.055 0.000 1.139 79 K HN 0.446 nan 8.250 nan 0.000 0.424 80 V N 3.690 123.356 119.914 -0.413 0.000 2.487 80 V HA 0.377 4.496 4.120 -0.001 0.000 0.298 80 V C -1.035 174.859 176.094 -0.333 0.000 1.028 80 V CA -0.890 61.144 62.300 -0.443 0.000 0.860 80 V CB 1.788 33.105 31.823 -0.843 0.000 0.991 80 V HN 0.800 nan 8.190 nan 0.000 0.427 81 D N 3.672 123.999 120.400 -0.121 0.000 2.505 81 D HA 0.507 5.147 4.640 -0.001 0.000 0.249 81 D C -0.847 175.472 176.300 0.031 0.000 1.082 81 D CA -0.369 53.611 54.000 -0.034 0.000 0.839 81 D CB 2.826 43.625 40.800 -0.003 0.000 1.317 81 D HN 0.384 nan 8.370 nan 0.000 0.497 82 L N 2.921 124.171 121.223 0.046 0.000 2.272 82 L HA 0.524 4.864 4.340 -0.001 0.000 0.289 82 L C -1.164 175.751 176.870 0.074 0.000 1.032 82 L CA -0.251 54.631 54.840 0.069 0.000 0.810 82 L CB 0.635 42.708 42.059 0.022 0.000 1.205 82 L HN 0.317 nan 8.230 nan 0.000 0.422 83 I N 6.550 127.190 120.570 0.118 0.000 2.436 83 I HA 0.463 4.632 4.170 -0.001 0.000 0.289 83 I C -0.758 175.440 176.117 0.134 0.000 1.010 83 I CA -0.387 60.975 61.300 0.104 0.000 1.098 83 I CB 1.764 39.821 38.000 0.095 0.000 1.266 83 I HN 0.493 nan 8.210 nan 0.000 0.434 84 I N 6.050 126.682 120.570 0.103 0.000 2.500 84 I HA 0.302 4.471 4.170 -0.001 0.000 0.286 84 I C -0.330 175.836 176.117 0.082 0.000 1.063 84 I CA -0.629 60.738 61.300 0.112 0.000 1.062 84 I CB 1.638 39.693 38.000 0.091 0.000 1.223 84 I HN 0.601 nan 8.210 nan 0.000 0.435 85 N N 4.946 123.695 118.700 0.082 0.000 2.727 85 N HA -0.200 4.539 4.740 -0.001 0.000 0.249 85 N C 0.988 176.528 175.510 0.049 0.000 1.048 85 N CA 1.348 54.434 53.050 0.061 0.000 0.714 85 N CB -0.679 37.839 38.487 0.053 0.000 0.959 85 N HN 1.215 nan 8.380 nan 0.000 0.544 86 G N -1.784 107.047 108.800 0.052 0.000 2.212 86 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.266 86 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.266 86 G C 0.182 175.106 174.900 0.040 0.000 0.978 86 G CA 1.104 46.229 45.100 0.042 0.000 0.632 86 G HN 0.450 nan 8.290 nan 0.000 0.537 87 K N 1.450 121.876 120.400 0.043 0.000 2.185 87 K HA 0.602 4.921 4.320 -0.001 0.000 0.269 87 K C 0.206 176.831 176.600 0.042 0.000 0.987 87 K CA -0.092 56.218 56.287 0.038 0.000 0.865 87 K CB 1.272 33.792 32.500 0.034 0.000 1.090 87 K HN 0.054 nan 8.250 nan 0.000 0.450 88 T N 2.642 117.217 114.554 0.035 0.000 2.743 88 T HA 0.060 4.410 4.350 -0.001 0.000 0.290 88 T C 1.280 175.998 174.700 0.031 0.000 0.908 88 T CA -0.315 61.805 62.100 0.035 0.000 1.092 88 T CB 0.116 69.001 68.868 0.027 0.000 0.882 88 T HN 0.465 nan 8.240 nan 0.000 0.531 89 V N 2.429 122.363 119.914 0.033 0.000 3.471 89 V HA 0.526 4.645 4.120 -0.001 0.000 0.258 89 V C 0.305 176.416 176.094 0.029 0.000 1.192 89 V CA 0.223 62.540 62.300 0.027 0.000 1.116 89 V CB -0.370 31.466 31.823 0.022 0.000 0.792 89 V HN 0.616 nan 8.190 nan 0.000 0.459 90 L N 0.024 121.269 121.223 0.037 0.000 2.545 90 L HA 0.775 5.114 4.340 -0.001 0.000 0.258 90 L C -1.072 175.832 176.870 0.057 0.000 0.942 90 L CA 0.055 54.928 54.840 0.055 0.000 0.855 90 L CB 2.147 44.247 42.059 0.067 0.000 1.374 90 L HN 0.100 nan 8.230 nan 0.000 0.411 91 S N 2.564 118.307 115.700 0.072 0.000 2.546 91 S HA 0.791 5.260 4.470 -0.001 0.000 0.272 91 S C -1.682 172.986 174.600 0.112 0.000 1.140 91 S CA -0.381 57.840 58.200 0.035 0.000 0.920 91 S CB 1.210 64.416 63.200 0.009 0.000 1.083 91 S HN 0.727 nan 8.310 nan 0.000 0.476 92 Y N 0.583 120.893 120.300 0.017 0.000 2.588 92 Y HA 0.869 5.418 4.550 -0.001 0.000 0.343 92 Y C -0.907 175.004 175.900 0.019 0.000 1.065 92 Y CA -0.985 57.123 58.100 0.013 0.000 1.038 92 Y CB 1.172 39.638 38.460 0.009 0.000 1.297 92 Y HN 0.444 nan 8.280 nan 0.000 0.467 93 S N 1.455 117.304 115.700 0.249 0.000 2.538 93 S HA 0.581 5.050 4.470 -0.001 0.000 0.288 93 S C -1.532 173.201 174.600 0.222 0.000 1.108 93 S CA -0.676 57.613 58.200 0.150 0.000 0.971 93 S CB 1.841 65.090 63.200 0.081 0.000 1.041 93 S HN 0.683 nan 8.310 nan 0.000 0.483 94 E N 0.999 121.316 120.200 0.194 0.000 2.292 94 E HA 0.498 4.847 4.350 -0.001 0.000 0.272 94 E C -1.303 175.380 176.600 0.138 0.000 0.881 94 E CA -0.422 56.074 56.400 0.160 0.000 0.754 94 E CB 1.455 31.254 29.700 0.165 0.000 1.201 94 E HN 0.456 nan 8.360 nan 0.000 0.425 95 T N 5.073 119.690 114.554 0.105 0.000 2.749 95 T HA 0.263 4.612 4.350 -0.001 0.000 0.295 95 T C 0.971 175.620 174.700 -0.085 0.000 0.936 95 T CA -0.235 61.874 62.100 0.016 0.000 1.060 95 T CB 0.436 69.331 68.868 0.045 0.000 0.904 95 T HN 0.445 nan 8.240 nan 0.000 0.500 96 L N 1.329 122.453 121.223 -0.165 0.000 2.286 96 L HA 0.279 4.618 4.340 -0.001 0.000 0.203 96 L C 0.506 177.251 176.870 -0.209 0.000 1.068 96 L CA 0.362 55.099 54.840 -0.171 0.000 0.811 96 L CB 0.303 42.269 42.059 -0.154 0.000 0.989 96 L HN 0.576 nan 8.230 nan 0.000 0.467 97 c N -0.202 118.245 118.600 -0.254 0.000 2.698 97 c HA 0.872 5.441 4.570 -0.001 0.000 0.309 97 c C 0.353 174.296 174.090 -0.246 0.000 1.186 97 c CA -0.865 55.334 56.329 -0.218 0.000 1.474 97 c CB 0.977 43.382 42.510 -0.175 0.000 2.020 97 c HN 0.544 nan 8.230 nan 0.000 0.474 98 G N 2.104 110.811 108.800 -0.155 0.000 2.328 98 G HA2 0.571 4.530 3.960 -0.001 0.000 0.295 98 G HA3 0.571 4.530 3.960 -0.001 0.000 0.295 98 G C -3.530 171.333 174.900 -0.061 0.000 1.413 98 G CA -0.692 44.340 45.100 -0.113 0.000 0.817 98 G HN 0.378 nan 8.290 nan 0.000 0.546 99 P HA 0.317 nan 4.420 nan 0.000 0.262 99 P C 1.077 178.366 177.300 -0.018 0.000 1.199 99 P CA 1.687 64.776 63.100 -0.018 0.000 0.763 99 P CB 0.731 32.430 31.700 -0.002 0.000 0.790 100 G N 2.869 111.655 108.800 -0.023 0.000 2.166 100 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.260 100 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.260 100 G C 0.309 175.192 174.900 -0.028 0.000 0.986 100 G CA 0.292 45.379 45.100 -0.022 0.000 0.683 100 G HN 0.537 nan 8.290 nan 0.000 0.527 101 L N 0.487 121.685 121.223 -0.041 0.000 3.358 101 L HA 0.327 4.666 4.340 -0.001 0.000 0.301 101 L C 0.551 177.373 176.870 -0.080 0.000 1.276 101 L CA -0.238 54.572 54.840 -0.050 0.000 1.028 101 L CB 1.004 43.037 42.059 -0.042 0.000 1.421 101 L HN 0.108 nan 8.230 nan 0.000 0.604 102 S N 0.346 115.995 115.700 -0.084 0.000 2.465 102 S HA 0.253 4.722 4.470 -0.001 0.000 0.279 102 S C 0.942 175.468 174.600 -0.122 0.000 1.201 102 S CA -0.342 57.789 58.200 -0.115 0.000 1.053 102 S CB 1.376 64.510 63.200 -0.109 0.000 0.953 102 S HN 0.242 nan 8.310 nan 0.000 0.488 103 K N 2.059 122.365 120.400 -0.156 0.000 2.348 103 K HA 0.282 4.601 4.320 -0.001 0.000 0.194 103 K C -0.238 176.247 176.600 -0.192 0.000 1.052 103 K CA 0.473 56.673 56.287 -0.146 0.000 1.004 103 K CB 0.249 32.669 32.500 -0.133 0.000 0.873 103 K HN 0.461 nan 8.250 nan 0.000 0.523 104 L N 0.802 121.839 121.223 -0.309 0.000 2.346 104 L HA 0.278 4.618 4.340 -0.001 0.000 0.276 104 L C 0.854 177.488 176.870 -0.394 0.000 1.006 104 L CA -0.504 54.063 54.840 -0.454 0.000 0.817 104 L CB 1.567 43.037 42.059 -0.981 0.000 1.272 104 L HN -0.133 nan 8.230 nan 0.000 0.421 105 I N 2.148 122.585 120.570 -0.222 0.000 2.335 105 I HA -0.277 3.892 4.170 -0.001 0.000 0.251 105 I C 1.897 177.998 176.117 -0.026 0.000 1.129 105 I CA 1.703 62.953 61.300 -0.083 0.000 1.402 105 I CB -0.155 37.849 38.000 0.006 0.000 1.069 105 I HN 0.685 nan 8.210 nan 0.000 0.424 106 F N -0.191 119.781 119.950 0.038 0.000 2.802 106 F HA 0.205 4.731 4.527 -0.001 0.000 0.300 106 F C 1.365 177.167 175.800 0.002 0.000 1.168 106 F CA -1.582 56.438 58.000 0.033 0.000 1.433 106 F CB -2.542 36.494 39.000 0.060 0.000 1.115 106 F HN -0.105 nan 8.300 nan 0.000 0.582 107 c N 2.706 121.228 118.600 -0.131 0.000 2.608 107 c HA 0.350 4.919 4.570 -0.001 0.000 0.407 107 c C 1.881 176.002 174.090 0.051 0.000 1.322 107 c CA 1.104 57.414 56.329 -0.031 0.000 1.778 107 c CB -0.350 42.079 42.510 -0.136 0.000 2.654 107 c HN 1.046 nan 8.230 nan 0.000 0.622 108 G N 1.671 110.504 108.800 0.055 0.000 2.195 108 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.246 108 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.246 108 G C 0.081 175.020 174.900 0.064 0.000 0.984 108 G CA -0.091 45.036 45.100 0.044 0.000 0.633 108 G HN 0.644 nan 8.290 nan 0.000 0.525 109 K N 1.239 121.701 120.400 0.104 0.000 2.485 109 K HA 0.246 4.565 4.320 -0.001 0.000 0.277 109 K C 0.839 177.469 176.600 0.051 0.000 0.990 109 K CA 0.196 56.534 56.287 0.085 0.000 0.994 109 K CB 0.560 33.115 32.500 0.093 0.000 0.906 109 K HN 0.226 nan 8.250 nan 0.000 0.488 110 K N 2.015 122.439 120.400 0.040 0.000 2.126 110 K HA 0.098 4.417 4.320 -0.001 0.000 0.257 110 K C 0.306 176.917 176.600 0.018 0.000 1.007 110 K CA -0.459 55.845 56.287 0.028 0.000 0.928 110 K CB 0.631 33.149 32.500 0.030 0.000 1.013 110 K HN 0.413 nan 8.250 nan 0.000 0.473 111 K N 0.149 120.557 120.400 0.013 0.000 2.511 111 K HA -0.044 4.275 4.320 -0.001 0.000 0.280 111 K C 0.751 177.355 176.600 0.008 0.000 1.008 111 K CA 1.409 57.698 56.287 0.004 0.000 1.050 111 K CB -0.147 32.357 32.500 0.007 0.000 0.889 111 K HN 0.776 nan 8.250 nan 0.000 0.484 112 G N 2.545 111.342 108.800 -0.006 0.000 2.213 112 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.236 112 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.236 112 G C -0.267 174.654 174.900 0.035 0.000 0.991 112 G CA -0.103 45.001 45.100 0.007 0.000 0.629 112 G HN 0.638 nan 8.290 nan 0.000 0.517 113 E N 1.136 121.353 120.200 0.030 0.000 2.390 113 E HA 0.248 4.597 4.350 -0.001 0.000 0.261 113 E C 0.007 176.633 176.600 0.044 0.000 1.076 113 E CA -0.213 56.235 56.400 0.080 0.000 0.905 113 E CB 0.265 29.997 29.700 0.053 0.000 0.984 113 E HN 0.584 nan 8.360 nan 0.000 0.427 114 H N 1.748 120.801 119.070 -0.030 0.000 2.723 114 H HA 0.204 4.759 4.556 -0.001 0.000 0.294 114 H C -0.089 175.101 175.328 -0.230 0.000 1.079 114 H CA -0.347 55.628 56.048 -0.123 0.000 1.411 114 H CB 0.958 30.727 29.762 0.012 0.000 1.439 114 H HN 0.198 nan 8.280 nan 0.000 0.474 115 L N 4.920 125.930 121.223 -0.355 0.000 2.307 115 L HA 0.292 4.631 4.340 -0.001 0.000 0.282 115 L C -1.274 175.189 176.870 -0.678 0.000 1.051 115 L CA -0.712 53.878 54.840 -0.417 0.000 0.804 115 L CB 0.392 42.171 42.059 -0.467 0.000 1.197 115 L HN 0.542 nan 8.230 nan 0.000 0.431 116 Y N 4.223 124.459 120.300 -0.107 0.000 2.361 116 Y HA 0.361 4.911 4.550 -0.001 0.000 0.337 116 Y C -1.003 174.909 175.900 0.021 0.000 0.965 116 Y CA -0.538 57.544 58.100 -0.029 0.000 1.091 116 Y CB 1.556 40.012 38.460 -0.006 0.000 1.182 116 Y HN 0.417 nan 8.280 nan 0.000 0.450 117 Y N 2.823 123.150 120.300 0.045 0.000 2.350 117 Y HA 0.562 5.112 4.550 -0.001 0.000 0.338 117 Y C -0.962 174.978 175.900 0.067 0.000 0.961 117 Y CA -1.080 57.069 58.100 0.082 0.000 1.100 117 Y CB 1.387 39.898 38.460 0.083 0.000 1.179 117 Y HN 0.624 nan 8.280 nan 0.000 0.454 118 E N 4.428 124.284 120.200 -0.574 0.000 2.241 118 E HA 0.678 5.028 4.350 -0.001 0.000 0.263 118 E C -0.579 175.562 176.600 -0.764 0.000 0.882 118 E CA -0.754 55.354 56.400 -0.486 0.000 0.769 118 E CB 1.929 31.495 29.700 -0.223 0.000 1.185 118 E HN 0.960 nan 8.360 nan 0.000 0.415 119 G N 2.978 111.421 108.800 -0.595 0.000 2.343 119 G HA2 0.124 4.083 3.960 -0.001 0.000 0.289 119 G HA3 0.124 4.083 3.960 -0.001 0.000 0.289 119 G C -3.154 171.720 174.900 -0.044 0.000 1.295 119 G CA -0.917 43.961 45.100 -0.370 0.000 0.869 119 G HN 0.276 nan 8.290 nan 0.000 0.522 120 P HA 0.579 nan 4.420 nan 0.000 0.274 120 P C -0.816 176.487 177.300 0.006 0.000 1.237 120 P CA -0.182 62.915 63.100 -0.006 0.000 0.793 120 P CB 1.383 33.069 31.700 -0.024 0.000 0.977 121 I N 1.510 121.926 120.570 -0.257 0.000 2.533 121 I HA 0.282 4.451 4.170 -0.001 0.000 0.290 121 I C -0.156 175.689 176.117 -0.454 0.000 1.056 121 I CA -0.316 60.761 61.300 -0.372 0.000 1.057 121 I CB 1.798 39.427 38.000 -0.618 0.000 1.240 121 I HN 0.236 nan 8.210 nan 0.000 0.423 122 T N 7.110 121.522 114.554 -0.237 0.000 2.847 122 T HA 0.558 4.907 4.350 -0.001 0.000 0.291 122 T C -0.067 174.593 174.700 -0.066 0.000 0.998 122 T CA -0.438 61.572 62.100 -0.150 0.000 0.967 122 T CB 1.099 69.912 68.868 -0.093 0.000 0.954 122 T HN 0.222 nan 8.240 nan 0.000 0.441 123 L N 2.398 123.623 121.223 0.003 0.000 2.305 123 L HA 0.483 4.823 4.340 -0.001 0.000 0.281 123 L C 1.401 178.279 176.870 0.013 0.000 1.085 123 L CA -0.644 54.264 54.840 0.113 0.000 0.813 123 L CB 0.872 43.050 42.059 0.199 0.000 1.157 123 L HN 0.835 nan 8.230 nan 0.000 0.436 124 G N 5.192 113.891 108.800 -0.168 0.000 3.452 124 G HA2 0.281 4.240 3.960 -0.001 0.000 0.258 124 G HA3 0.281 4.240 3.960 -0.001 0.000 0.258 124 G C 0.200 174.954 174.900 -0.243 0.000 1.305 124 G CA -0.191 44.662 45.100 -0.412 0.000 1.514 124 G HN 0.441 nan 8.290 nan 0.000 0.593 125 I N 0.255 120.806 120.570 -0.032 0.000 2.354 125 I HA 0.211 4.380 4.170 -0.001 0.000 0.292 125 I C 1.278 177.385 176.117 -0.017 0.000 0.989 125 I CA -0.700 60.607 61.300 0.010 0.000 1.188 125 I CB 2.071 40.102 38.000 0.052 0.000 1.342 125 I HN 0.132 nan 8.210 nan 0.000 0.457 126 K N 5.049 125.434 120.400 -0.025 0.000 1.965 126 K HA -0.082 4.238 4.320 -0.001 0.000 0.214 126 K C 0.858 177.450 176.600 -0.014 0.000 1.042 126 K CA 1.470 57.743 56.287 -0.023 0.000 0.950 126 K CB 0.070 32.556 32.500 -0.023 0.000 0.733 126 K HN 0.676 nan 8.250 nan 0.000 0.441 127 E N 0.942 121.132 120.200 -0.017 0.000 1.941 127 E HA 0.397 4.746 4.350 -0.001 0.000 0.275 127 E C -0.105 176.475 176.600 -0.033 0.000 1.113 127 E CA 0.321 56.712 56.400 -0.016 0.000 0.878 127 E CB -0.997 28.694 29.700 -0.015 0.000 1.070 127 E HN 0.503 nan 8.360 nan 0.000 0.399 128 I N 2.241 122.800 120.570 -0.018 0.000 2.742 128 I HA 0.385 4.554 4.170 -0.001 0.000 0.287 128 I C -1.696 174.387 176.117 -0.058 0.000 1.186 128 I CA -1.444 59.840 61.300 -0.027 0.000 1.417 128 I CB -0.242 37.776 38.000 0.031 0.000 1.377 128 I HN 0.544 nan 8.210 nan 0.000 0.556 129 P HA 0.602 nan 4.420 nan 0.000 0.278 129 P C 0.090 177.430 177.300 0.067 0.000 1.238 129 P CA 0.306 63.287 63.100 -0.199 0.000 0.794 129 P CB 0.646 31.976 31.700 -0.617 0.000 0.955 130 Q N 1.249 121.121 119.800 0.120 0.000 2.177 130 Q HA 0.738 5.077 4.340 -0.001 0.000 0.183 130 Q C 0.879 177.061 176.000 0.304 0.000 1.040 130 Q CA 0.593 56.521 55.803 0.208 0.000 1.089 130 Q CB -0.631 28.197 28.738 0.149 0.000 1.130 130 Q HN 0.871 nan 8.270 nan 0.000 0.575 131 R N -0.975 119.720 120.500 0.325 0.000 4.048 131 R HA -0.092 4.247 4.340 -0.001 0.000 0.371 131 R C -0.679 175.828 176.300 0.346 0.000 0.241 131 R CA 1.113 57.427 56.100 0.357 0.000 1.204 131 R CB -2.270 28.176 30.300 0.243 0.000 1.105 131 R HN 1.205 nan 8.270 nan 0.000 0.511 132 D N 0.681 121.257 120.400 0.293 0.000 2.256 132 D HA 0.706 5.345 4.640 -0.001 0.000 0.240 132 D C -0.089 176.348 176.300 0.229 0.000 1.062 132 D CA 1.051 55.154 54.000 0.172 0.000 0.832 132 D CB 0.895 41.794 40.800 0.164 0.000 1.135 132 D HN 0.901 nan 8.370 nan 0.000 0.484 133 Y N -1.811 118.540 120.300 0.084 0.000 2.689 133 Y HA 0.638 5.187 4.550 -0.002 0.000 0.333 133 Y C -1.142 174.812 175.900 0.090 0.000 1.208 133 Y CA -1.068 57.080 58.100 0.080 0.000 1.055 133 Y CB 1.045 39.549 38.460 0.073 0.000 1.304 133 Y HN 0.033 nan 8.280 nan 0.000 0.455 134 T N 2.720 117.464 114.554 0.317 0.000 2.841 134 T HA 0.638 4.988 4.350 -0.001 0.000 0.283 134 T C -0.917 173.977 174.700 0.323 0.000 1.000 134 T CA -0.485 61.757 62.100 0.237 0.000 0.977 134 T CB 1.038 69.997 68.868 0.152 0.000 0.979 134 T HN 0.573 nan 8.240 nan 0.000 0.446 135 I N 2.802 123.564 120.570 0.321 0.000 2.355 135 I HA 0.308 4.477 4.170 -0.001 0.000 0.288 135 I C 0.147 176.434 176.117 0.284 0.000 0.999 135 I CA -0.522 60.949 61.300 0.285 0.000 1.163 135 I CB 1.697 39.870 38.000 0.287 0.000 1.316 135 I HN 0.505 nan 8.210 nan 0.000 0.454 136 T N 5.630 120.288 114.554 0.173 0.000 2.795 136 T HA 0.674 5.023 4.350 -0.001 0.000 0.282 136 T C -0.173 174.586 174.700 0.099 0.000 0.980 136 T CA -0.539 61.640 62.100 0.132 0.000 1.012 136 T CB 1.430 70.341 68.868 0.072 0.000 0.936 136 T HN 0.638 nan 8.240 nan 0.000 0.457 137 A N 3.674 126.567 122.820 0.121 0.000 2.343 137 A HA 0.777 5.096 4.320 -0.001 0.000 0.308 137 A C -0.280 177.315 177.584 0.017 0.000 1.092 137 A CA -0.841 51.232 52.037 0.060 0.000 0.751 137 A CB 1.098 20.177 19.000 0.132 0.000 1.203 137 A HN 0.761 nan 8.150 nan 0.000 0.452 138 R N 3.085 123.576 120.500 -0.015 0.000 2.513 138 R HA 0.629 4.968 4.340 -0.001 0.000 0.301 138 R C -1.686 174.604 176.300 -0.017 0.000 0.968 138 R CA -0.578 55.512 56.100 -0.016 0.000 0.872 138 R CB 1.081 31.379 30.300 -0.004 0.000 1.177 138 R HN 0.736 nan 8.270 nan 0.000 0.444 139 L N 4.057 125.263 121.223 -0.029 0.000 2.295 139 L HA 0.501 4.840 4.340 -0.001 0.000 0.285 139 L C 0.149 177.030 176.870 0.019 0.000 1.035 139 L CA -0.613 54.221 54.840 -0.010 0.000 0.806 139 L CB 1.800 43.829 42.059 -0.051 0.000 1.214 139 L HN 0.788 nan 8.230 nan 0.000 0.426 140 T N -1.358 113.243 114.554 0.077 0.000 2.901 140 T HA 0.544 4.893 4.350 -0.001 0.000 0.293 140 T C -0.462 174.342 174.700 0.174 0.000 1.084 140 T CA -0.990 61.172 62.100 0.103 0.000 1.008 140 T CB 2.316 71.242 68.868 0.096 0.000 1.170 140 T HN 0.581 nan 8.240 nan 0.000 0.509 141 N N -0.194 118.596 118.700 0.151 0.000 2.879 141 N HA 0.222 4.961 4.740 -0.001 0.000 0.329 141 N C 1.186 176.843 175.510 0.246 0.000 1.337 141 N CA -0.651 52.491 53.050 0.152 0.000 0.844 141 N CB 0.175 38.702 38.487 0.068 0.000 1.236 141 N HN 0.799 nan 8.380 nan 0.000 0.601 142 E N -0.772 119.538 120.200 0.184 0.000 2.267 142 E HA -0.208 4.141 4.350 -0.001 0.000 0.197 142 E C -0.507 176.157 176.600 0.107 0.000 0.998 142 E CA 1.406 57.916 56.400 0.183 0.000 0.830 142 E CB -0.456 29.308 29.700 0.107 0.000 0.751 142 E HN 0.583 nan 8.360 nan 0.000 0.491 143 D N 0.422 120.868 120.400 0.078 0.000 2.388 143 D HA 0.070 4.709 4.640 -0.001 0.000 0.221 143 D C -0.021 176.299 176.300 0.032 0.000 1.133 143 D CA 0.091 54.117 54.000 0.044 0.000 0.831 143 D CB 0.344 41.165 40.800 0.035 0.000 0.962 143 D HN -0.008 nan 8.370 nan 0.000 0.502 144 R N -1.103 119.421 120.500 0.040 0.000 4.000 144 R HA -0.183 4.156 4.340 -0.001 0.000 0.348 144 R C 0.677 176.993 176.300 0.028 0.000 1.204 144 R CA 0.658 56.770 56.100 0.020 0.000 0.987 144 R CB -3.029 27.263 30.300 -0.013 0.000 1.446 144 R HN 0.468 nan 8.270 nan 0.000 0.555 145 A N 0.353 123.196 122.820 0.037 0.000 2.388 145 A HA 0.544 4.863 4.320 -0.001 0.000 0.257 145 A C 0.722 178.325 177.584 0.031 0.000 1.095 145 A CA 0.239 52.294 52.037 0.030 0.000 0.791 145 A CB 0.512 19.529 19.000 0.028 0.000 1.029 145 A HN 0.374 nan 8.150 nan 0.000 0.489 146 T N 2.612 117.180 114.554 0.024 0.000 2.779 146 T HA 0.266 4.615 4.350 -0.001 0.000 0.296 146 T C 1.320 176.023 174.700 0.005 0.000 0.938 146 T CA -0.208 61.903 62.100 0.017 0.000 1.119 146 T CB 0.724 69.605 68.868 0.022 0.000 0.891 146 T HN 0.395 nan 8.240 nan 0.000 0.526 147 V N 2.485 122.393 119.914 -0.010 0.000 2.685 147 V HA 0.415 4.534 4.120 -0.001 0.000 0.244 147 V C 0.943 176.991 176.094 -0.076 0.000 1.054 147 V CA 0.983 63.261 62.300 -0.037 0.000 1.076 147 V CB -0.147 31.654 31.823 -0.036 0.000 0.725 147 V HN 0.995 nan 8.190 nan 0.000 0.467 148 A N -1.614 121.154 122.820 -0.086 0.000 2.604 148 A HA 0.690 5.009 4.320 -0.001 0.000 0.295 148 A C -1.616 175.912 177.584 -0.093 0.000 1.067 148 A CA -0.223 51.729 52.037 -0.141 0.000 0.683 148 A CB 1.768 20.581 19.000 -0.312 0.000 1.281 148 A HN 0.184 nan 8.150 nan 0.000 0.407 149 c N 1.240 119.808 118.600 -0.053 0.000 2.752 149 c HA 0.872 5.442 4.570 -0.001 0.000 0.360 149 c C -0.406 173.725 174.090 0.068 0.000 1.081 149 c CA 0.660 56.992 56.329 0.006 0.000 1.272 149 c CB 0.204 42.739 42.510 0.042 0.000 1.754 149 c HN 2.132 nan 8.230 nan 0.000 0.483 150 A N 4.635 127.471 122.820 0.026 0.000 2.515 150 A HA 0.790 5.110 4.320 -0.001 0.000 0.298 150 A C -1.536 175.982 177.584 -0.111 0.000 1.059 150 A CA -0.362 51.656 52.037 -0.032 0.000 0.698 150 A CB 1.248 20.147 19.000 -0.168 0.000 1.289 150 A HN 0.790 nan 8.150 nan 0.000 0.404 151 D N 1.424 121.749 120.400 -0.126 0.000 2.317 151 D HA 0.456 5.095 4.640 -0.001 0.000 0.234 151 D C -1.238 174.956 176.300 -0.176 0.000 1.112 151 D CA 0.568 54.528 54.000 -0.067 0.000 0.840 151 D CB 0.739 41.541 40.800 0.004 0.000 1.078 151 D HN 0.292 nan 8.370 nan 0.000 0.486 152 F N 1.186 121.192 119.950 0.093 0.000 2.371 152 F HA 0.179 4.706 4.527 -0.001 0.000 0.363 152 F C 1.162 176.995 175.800 0.056 0.000 1.122 152 F CA -0.448 57.601 58.000 0.082 0.000 1.129 152 F CB 1.049 40.071 39.000 0.036 0.000 1.173 152 F HN -0.085 nan 8.300 nan 0.000 0.489 153 T N 3.936 118.610 114.554 0.199 0.000 2.771 153 T HA 0.531 4.880 4.350 -0.001 0.000 0.291 153 T C -0.217 174.494 174.700 0.018 0.000 0.954 153 T CA -0.502 61.666 62.100 0.113 0.000 1.045 153 T CB 1.054 70.017 68.868 0.157 0.000 0.917 153 T HN 0.219 nan 8.240 nan 0.000 0.484 154 V N 4.410 124.191 119.914 -0.221 0.000 2.540 154 V HA 0.471 4.591 4.120 -0.001 0.000 0.302 154 V C -0.222 175.619 176.094 -0.422 0.000 1.035 154 V CA -0.977 61.059 62.300 -0.440 0.000 0.873 154 V CB 1.949 33.213 31.823 -0.931 0.000 0.992 154 V HN 0.762 nan 8.190 nan 0.000 0.428 155 K N 3.428 123.616 120.400 -0.354 0.000 2.575 155 K HA 0.412 4.731 4.320 -0.001 0.000 0.236 155 K C -0.836 175.351 176.600 -0.689 0.000 0.976 155 K CA -0.520 55.485 56.287 -0.470 0.000 0.985 155 K CB 1.298 33.571 32.500 -0.378 0.000 1.198 155 K HN 0.568 nan 8.250 nan 0.000 0.464 156 N N 2.655 121.042 118.700 -0.521 0.000 2.564 156 N HA 0.148 4.887 4.740 -0.001 0.000 0.248 156 N C -1.011 174.460 175.510 -0.066 0.000 0.986 156 N CA -0.419 52.470 53.050 -0.269 0.000 0.921 156 N CB 0.487 38.962 38.487 -0.020 0.000 1.136 156 N HN 0.360 nan 8.380 nan 0.000 0.509 157 Y N 2.285 122.602 120.300 0.029 0.000 2.636 157 Y HA 0.382 4.931 4.550 -0.002 0.000 0.260 157 Y C 0.943 176.858 175.900 0.026 0.000 1.177 157 Y CA -0.726 57.393 58.100 0.031 0.000 1.209 157 Y CB -0.419 38.056 38.460 0.026 0.000 1.166 157 Y HN 0.308 nan 8.280 nan 0.000 0.531 158 L N 0.000 121.290 121.223 0.112 0.000 2.949 158 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 158 L CA 0.000 54.883 54.840 0.071 0.000 0.813 158 L CB 0.000 42.078 42.059 0.032 0.000 0.961 158 L HN 0.000 nan 8.230 nan 0.000 0.502