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 2jcr_1_A DATA FIRST_RESID 24 DATA SEQUENCE NQIDLNVTcR YAGVFHVEKN GRYSISRTEA ADLcQAFNST LPTMDQMKLA DATA SEQUENCE LSKGFETcRY GFIEGNVVIP RIHPNAIcAA NHTGVYILVT SNTSHYDTYc DATA SEQUENCE FNASAPPEED cTSVTDLPNS FDGPVTITIV NRDGTRYSKK GEYRTHQEDI DATA SEQUENCE D 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 24 N HA 0.000 nan 4.740 nan 0.000 0.220 24 N C 0.000 175.514 175.510 0.008 0.000 1.280 24 N CA 0.000 53.051 53.050 0.001 0.000 0.885 24 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 25 Q N 2.428 122.238 119.800 0.017 0.000 2.323 25 Q HA 0.547 3.732 4.340 -1.925 0.000 0.271 25 Q C -1.280 174.744 176.000 0.041 0.000 1.048 25 Q CA -0.392 55.426 55.803 0.026 0.000 0.792 25 Q CB 2.196 30.948 28.738 0.023 0.000 1.280 25 Q HN 0.577 nan 8.270 nan 0.000 0.441 26 I N 2.357 122.961 120.570 0.057 0.000 2.447 26 I HA 0.269 3.284 4.170 -1.925 0.000 0.287 26 I C -0.906 175.259 176.117 0.080 0.000 1.023 26 I CA -0.732 60.620 61.300 0.087 0.000 1.083 26 I CB 2.009 40.099 38.000 0.150 0.000 1.245 26 I HN 0.362 nan 8.210 nan 0.000 0.434 27 D N 7.248 127.693 120.400 0.075 0.000 2.233 27 D HA 0.512 3.998 4.640 -1.925 0.000 0.240 27 D C -0.595 175.754 176.300 0.081 0.000 1.074 27 D CA -0.018 54.025 54.000 0.071 0.000 0.838 27 D CB 1.767 42.602 40.800 0.059 0.000 1.124 27 D HN 0.281 nan 8.370 nan 0.000 0.475 28 L N 2.853 124.131 121.223 0.092 0.000 2.337 28 L HA 0.371 3.556 4.340 -1.925 0.000 0.269 28 L C -0.263 176.683 176.870 0.126 0.000 1.018 28 L CA -0.804 54.105 54.840 0.115 0.000 0.876 28 L CB 0.629 42.782 42.059 0.156 0.000 1.236 28 L HN 0.122 nan 8.230 nan 0.000 0.436 29 N N 2.122 120.878 118.700 0.093 0.000 2.430 29 N HA 0.348 3.933 4.740 -1.925 0.000 0.265 29 N C -0.493 175.080 175.510 0.105 0.000 1.100 29 N CA -0.160 52.949 53.050 0.098 0.000 0.961 29 N CB 1.488 40.029 38.487 0.092 0.000 1.075 29 N HN 0.347 nan 8.380 nan 0.000 0.478 30 V N -0.271 119.716 119.914 0.123 0.000 2.715 30 V HA 0.762 3.727 4.120 -1.925 0.000 0.310 30 V C 0.494 176.693 176.094 0.176 0.000 1.054 30 V CA -0.908 61.478 62.300 0.143 0.000 0.928 30 V CB 1.421 33.267 31.823 0.038 0.000 1.007 30 V HN 0.675 nan 8.190 nan 0.000 0.437 31 T N 0.553 115.274 114.554 0.279 0.000 2.849 31 T HA 0.475 3.670 4.350 -1.925 0.000 0.276 31 T C 0.482 175.290 174.700 0.180 0.000 0.971 31 T CA -0.430 61.846 62.100 0.293 0.000 0.949 31 T CB 1.078 70.235 68.868 0.482 0.000 1.093 31 T HN 1.040 nan 8.240 nan 0.000 0.545 32 c N 1.345 120.056 118.600 0.185 0.000 2.702 32 c HA 0.414 3.829 4.570 -1.925 0.000 0.411 32 c C 1.023 175.092 174.090 -0.035 0.000 1.286 32 c CA -0.509 55.823 56.329 0.004 0.000 1.979 32 c CB -0.902 41.576 42.510 -0.054 0.000 2.728 32 c HN 0.799 nan 8.230 nan 0.000 0.652 33 R N 0.711 121.055 120.500 -0.260 0.000 2.404 33 R HA 0.472 3.657 4.340 -1.925 0.000 0.291 33 R C -1.320 174.685 176.300 -0.491 0.000 1.025 33 R CA 0.055 56.021 56.100 -0.222 0.000 0.991 33 R CB 0.212 30.386 30.300 -0.210 0.000 1.053 33 R HN 0.638 nan 8.270 nan 0.000 0.479 34 Y N 0.630 120.818 120.300 -0.188 0.000 2.332 34 Y HA 0.371 3.750 4.550 -1.952 0.000 0.326 34 Y C 0.400 176.278 175.900 -0.037 0.000 0.978 34 Y CA -1.037 57.003 58.100 -0.101 0.000 1.205 34 Y CB 1.833 40.240 38.460 -0.089 0.000 1.131 34 Y HN 0.834 nan 8.280 nan 0.000 0.462 35 A N 2.501 125.378 122.820 0.095 0.000 2.704 35 A HA -0.033 3.132 4.320 -1.925 0.000 0.299 35 A C 1.759 179.480 177.584 0.228 0.000 1.507 35 A CA 1.616 53.731 52.037 0.130 0.000 0.776 35 A CB -1.887 17.194 19.000 0.134 0.000 1.027 35 A HN 2.114 nan 8.150 nan 0.000 0.475 36 G N -3.629 105.247 108.800 0.128 0.000 2.212 36 G HA2 -0.090 2.715 3.960 -1.925 0.000 0.266 36 G HA3 -0.090 2.715 3.960 -1.925 0.000 0.266 36 G C 0.436 175.500 174.900 0.273 0.000 0.978 36 G CA 0.576 45.743 45.100 0.112 0.000 0.632 36 G HN 1.871 nan 8.290 nan 0.000 0.537 37 V N 1.906 121.973 119.914 0.255 0.000 2.432 37 V HA 0.691 3.657 4.120 -1.925 0.000 0.275 37 V C 0.272 176.347 176.094 -0.032 0.000 1.043 37 V CA 0.174 62.567 62.300 0.155 0.000 0.925 37 V CB 0.480 32.318 31.823 0.025 0.000 0.985 37 V HN 0.657 nan 8.190 nan 0.000 0.466 38 F N 2.081 121.965 119.950 -0.110 0.000 2.629 38 F HA 0.652 5.172 4.527 -0.012 0.000 0.316 38 F C -0.490 175.470 175.800 0.267 0.000 1.081 38 F CA -1.060 56.899 58.000 -0.069 0.000 0.954 38 F CB 1.708 40.645 39.000 -0.104 0.000 1.337 38 F HN 0.546 nan 8.300 nan 0.000 0.474 39 H N 1.247 120.517 119.070 0.332 0.000 2.457 39 H HA 0.705 4.110 4.556 -1.918 0.000 0.335 39 H C -1.818 173.527 175.328 0.028 0.000 1.115 39 H CA -0.645 55.483 56.048 0.132 0.000 1.219 39 H CB 2.025 31.973 29.762 0.310 0.000 1.471 39 H HN 0.647 nan 8.280 nan 0.000 0.491 40 V N 5.229 124.752 119.914 -0.652 0.000 2.487 40 V HA 0.185 3.150 4.120 -1.925 0.000 0.298 40 V C -0.101 175.659 176.094 -0.557 0.000 1.028 40 V CA -0.845 61.201 62.300 -0.424 0.000 0.860 40 V CB 1.567 33.273 31.823 -0.195 0.000 0.991 40 V HN 0.810 nan 8.190 nan 0.000 0.427 41 E N 4.444 124.456 120.200 -0.314 0.000 2.145 41 E HA 0.408 3.603 4.350 -1.925 0.000 0.270 41 E C -0.691 175.905 176.600 -0.007 0.000 0.906 41 E CA -0.755 55.566 56.400 -0.132 0.000 0.761 41 E CB 1.441 31.137 29.700 -0.007 0.000 1.116 41 E HN 0.634 nan 8.360 nan 0.000 0.408 42 K N 5.218 125.638 120.400 0.034 0.000 2.234 42 K HA 0.156 3.322 4.320 -1.925 0.000 0.277 42 K C -0.085 176.563 176.600 0.080 0.000 1.038 42 K CA -0.259 56.074 56.287 0.077 0.000 0.888 42 K CB 0.434 33.005 32.500 0.117 0.000 1.091 42 K HN 0.745 nan 8.250 nan 0.000 0.467 43 N N 1.530 120.275 118.700 0.074 0.000 1.758 43 N HA -0.275 3.310 4.740 -1.925 0.000 0.152 43 N C 0.390 175.930 175.510 0.050 0.000 0.558 43 N CA 2.114 55.202 53.050 0.064 0.000 1.229 43 N CB -1.598 36.931 38.487 0.070 0.000 1.337 43 N HN 0.798 nan 8.380 nan 0.000 0.432 44 G N 0.321 109.152 108.800 0.052 0.000 2.504 44 G HA2 0.449 3.255 3.960 -1.925 0.000 0.288 44 G HA3 0.449 3.255 3.960 -1.925 0.000 0.288 44 G C 0.018 174.932 174.900 0.024 0.000 1.182 44 G CA -0.091 45.030 45.100 0.034 0.000 0.894 44 G HN 0.672 nan 8.290 nan 0.000 0.521 45 R N 0.148 120.627 120.500 -0.036 0.000 2.494 45 R HA -0.042 3.143 4.340 -1.925 0.000 0.291 45 R C -0.468 175.811 176.300 -0.034 0.000 0.953 45 R CA 0.368 56.373 56.100 -0.159 0.000 1.098 45 R CB -0.507 29.621 30.300 -0.286 0.000 0.911 45 R HN 0.728 nan 8.270 nan 0.000 0.407 46 Y N 1.587 121.945 120.300 0.097 0.000 3.057 46 Y HA -0.278 3.111 4.550 -1.936 0.000 0.192 46 Y C 0.440 176.397 175.900 0.095 0.000 1.448 46 Y CA 0.400 58.550 58.100 0.084 0.000 1.065 46 Y CB -1.657 36.833 38.460 0.050 0.000 1.369 46 Y HN 0.801 nan 8.280 nan 0.000 0.460 47 S N -1.684 114.172 115.700 0.259 0.000 2.730 47 S HA 0.447 3.762 4.470 -1.925 0.000 0.244 47 S C -0.083 174.649 174.600 0.220 0.000 1.022 47 S CA -0.431 57.931 58.200 0.270 0.000 1.014 47 S CB 0.328 63.641 63.200 0.188 0.000 0.963 47 S HN 0.376 nan 8.310 nan 0.000 0.540 48 I N 3.096 123.751 120.570 0.142 0.000 2.377 48 I HA 0.429 3.444 4.170 -1.925 0.000 0.293 48 I C 0.571 176.615 176.117 -0.121 0.000 0.987 48 I CA -0.717 60.620 61.300 0.061 0.000 1.185 48 I CB 1.974 40.102 38.000 0.214 0.000 1.341 48 I HN 0.279 nan 8.210 nan 0.000 0.455 49 S N 4.908 120.362 115.700 -0.410 0.000 2.655 49 S HA 0.307 3.622 4.470 -1.925 0.000 0.265 49 S C 0.978 175.280 174.600 -0.496 0.000 1.240 49 S CA -0.580 57.363 58.200 -0.428 0.000 0.986 49 S CB 1.593 64.576 63.200 -0.363 0.000 0.985 49 S HN 0.697 nan 8.310 nan 0.000 0.562 50 R N 0.733 120.822 120.500 -0.685 0.000 2.096 50 R HA -0.069 3.116 4.340 -1.925 0.000 0.235 50 R C 2.279 178.252 176.300 -0.545 0.000 1.127 50 R CA 2.525 57.987 56.100 -1.064 0.000 0.968 50 R CB -1.877 28.049 30.300 -0.624 0.000 0.861 50 R HN 0.938 nan 8.270 nan 0.000 0.440 51 T N -2.073 112.261 114.554 -0.367 0.000 2.812 51 T HA -0.089 3.106 4.350 -1.925 0.000 0.264 51 T C 1.796 176.414 174.700 -0.137 0.000 1.042 51 T CA 1.230 63.144 62.100 -0.310 0.000 1.140 51 T CB -0.371 68.144 68.868 -0.587 0.000 0.870 51 T HN 0.470 nan 8.240 nan 0.000 0.445 52 E N 1.470 121.606 120.200 -0.107 0.000 2.106 52 E HA -0.046 3.149 4.350 -1.925 0.000 0.192 52 E C 2.427 179.076 176.600 0.081 0.000 0.984 52 E CA 0.889 57.317 56.400 0.047 0.000 0.806 52 E CB -0.440 29.295 29.700 0.058 0.000 0.750 52 E HN 0.634 nan 8.360 nan 0.000 0.458 53 A N 1.282 124.067 122.820 -0.057 0.000 1.877 53 A HA -0.142 3.023 4.320 -1.925 0.000 0.216 53 A C 2.422 180.017 177.584 0.018 0.000 1.186 53 A CA 1.897 53.925 52.037 -0.015 0.000 0.620 53 A CB -0.895 18.029 19.000 -0.127 0.000 0.822 53 A HN 0.416 nan 8.150 nan 0.000 0.443 54 A N 0.006 122.810 122.820 -0.027 0.000 1.877 54 A HA -0.207 2.958 4.320 -1.925 0.000 0.216 54 A C 1.778 179.426 177.584 0.107 0.000 1.186 54 A CA 1.970 54.028 52.037 0.035 0.000 0.620 54 A CB -0.657 18.350 19.000 0.012 0.000 0.822 54 A HN 0.469 nan 8.150 nan 0.000 0.443 55 D N -0.551 119.941 120.400 0.154 0.000 2.144 55 D HA -0.113 3.372 4.640 -1.925 0.000 0.199 55 D C 1.809 178.253 176.300 0.241 0.000 0.984 55 D CA 1.046 55.188 54.000 0.236 0.000 0.834 55 D CB -0.363 40.625 40.800 0.313 0.000 0.955 55 D HN 0.322 nan 8.370 nan 0.000 0.465 56 L N 0.671 122.010 121.223 0.194 0.000 1.994 56 L HA -0.140 3.045 4.340 -1.925 0.000 0.208 56 L C 2.302 179.238 176.870 0.110 0.000 1.071 56 L CA 1.513 56.347 54.840 -0.010 0.000 0.745 56 L CB -0.732 41.311 42.059 -0.026 0.000 0.892 56 L HN 0.068 nan 8.230 nan 0.000 0.431 57 c N -0.856 117.842 118.600 0.163 0.000 2.413 57 c HA -0.194 3.221 4.570 -1.925 0.000 0.276 57 c C 2.779 176.996 174.090 0.211 0.000 1.248 57 c CA 1.052 57.507 56.329 0.210 0.000 1.742 57 c CB -0.952 41.629 42.510 0.119 0.000 2.017 57 c HN 0.691 nan 8.230 nan 0.000 0.481 58 Q N 1.724 121.615 119.800 0.152 0.000 2.096 58 Q HA -0.121 3.064 4.340 -1.925 0.000 0.204 58 Q C 2.112 178.179 176.000 0.111 0.000 0.982 58 Q CA 2.432 58.315 55.803 0.133 0.000 0.850 58 Q CB -0.542 28.275 28.738 0.132 0.000 0.901 58 Q HN 0.605 nan 8.270 nan 0.000 0.422 59 A N -0.777 122.081 122.820 0.064 0.000 1.978 59 A HA -0.107 3.058 4.320 -1.925 0.000 0.220 59 A C 1.547 179.042 177.584 -0.148 0.000 1.170 59 A CA 1.186 53.181 52.037 -0.071 0.000 0.636 59 A CB -0.776 18.086 19.000 -0.230 0.000 0.810 59 A HN 0.487 nan 8.150 nan 0.000 0.448 60 F N 0.025 119.992 119.950 0.028 0.000 2.693 60 F HA 0.125 3.590 4.527 -1.769 0.000 0.303 60 F C 0.608 176.434 175.800 0.044 0.000 1.143 60 F CA -0.118 57.913 58.000 0.052 0.000 1.389 60 F CB -0.100 39.012 39.000 0.187 0.000 1.060 60 F HN 0.187 nan 8.300 nan 0.000 0.535 61 N N 0.847 119.646 118.700 0.165 0.000 2.716 61 N HA -0.200 3.385 4.740 -1.925 0.000 0.250 61 N C -0.533 175.040 175.510 0.104 0.000 1.033 61 N CA 0.958 54.071 53.050 0.104 0.000 0.727 61 N CB -1.140 37.381 38.487 0.057 0.000 0.950 61 N HN 0.202 nan 8.380 nan 0.000 0.541 62 S N -1.424 114.369 115.700 0.155 0.000 2.740 62 S HA 0.793 4.108 4.470 -1.925 0.000 0.300 62 S C 0.259 174.944 174.600 0.141 0.000 1.147 62 S CA -0.407 57.873 58.200 0.132 0.000 0.871 62 S CB 2.475 65.805 63.200 0.215 0.000 1.173 62 S HN 0.344 nan 8.310 nan 0.000 0.510 63 T N -1.047 113.608 114.554 0.168 0.000 2.901 63 T HA 0.674 3.870 4.350 -1.925 0.000 0.293 63 T C -0.659 174.147 174.700 0.177 0.000 1.084 63 T CA -0.856 61.349 62.100 0.176 0.000 1.008 63 T CB 0.309 69.302 68.868 0.208 0.000 1.170 63 T HN 0.400 nan 8.240 nan 0.000 0.509 64 L N 2.357 123.662 121.223 0.135 0.000 2.513 64 L HA 0.280 3.465 4.340 -1.925 0.000 0.272 64 L C -2.091 174.859 176.870 0.133 0.000 1.187 64 L CA -1.689 53.230 54.840 0.131 0.000 0.895 64 L CB -0.072 42.052 42.059 0.110 0.000 1.147 64 L HN 0.475 nan 8.230 nan 0.000 0.483 65 P HA 0.010 nan 4.420 nan 0.000 0.267 65 P C -0.185 177.107 177.300 -0.013 0.000 1.200 65 P CA -0.256 62.869 63.100 0.042 0.000 0.772 65 P CB 0.443 32.169 31.700 0.042 0.000 0.855 66 T N -0.514 113.982 114.554 -0.097 0.000 2.788 66 T HA 0.172 3.367 4.350 -1.925 0.000 0.287 66 T C 1.185 175.834 174.700 -0.086 0.000 1.007 66 T CA -0.432 61.619 62.100 -0.081 0.000 1.005 66 T CB 0.303 69.109 68.868 -0.104 0.000 1.012 66 T HN 0.193 nan 8.240 nan 0.000 0.530 67 M N 0.718 120.278 119.600 -0.067 0.000 2.117 67 M HA -0.038 3.287 4.480 -1.925 0.000 0.262 67 M C 1.468 177.721 176.300 -0.078 0.000 1.065 67 M CA 1.765 57.024 55.300 -0.068 0.000 1.114 67 M CB -0.932 31.633 32.600 -0.058 0.000 1.361 67 M HN 0.728 nan 8.290 nan 0.000 0.408 68 D N -0.390 119.961 120.400 -0.082 0.000 2.117 68 D HA -0.176 3.309 4.640 -1.925 0.000 0.197 68 D C 2.038 178.272 176.300 -0.108 0.000 0.987 68 D CA 1.320 55.270 54.000 -0.082 0.000 0.829 68 D CB -0.315 40.439 40.800 -0.077 0.000 0.961 68 D HN 0.528 nan 8.370 nan 0.000 0.460 69 Q N -0.571 119.125 119.800 -0.173 0.000 2.096 69 Q HA -0.160 3.025 4.340 -1.925 0.000 0.204 69 Q C 2.059 177.983 176.000 -0.126 0.000 0.982 69 Q CA 1.225 56.880 55.803 -0.247 0.000 0.850 69 Q CB -0.119 28.308 28.738 -0.518 0.000 0.901 69 Q HN 0.194 nan 8.270 nan 0.000 0.422 70 M N 0.851 120.395 119.600 -0.094 0.000 2.175 70 M HA -0.128 3.197 4.480 -1.925 0.000 0.264 70 M C 1.468 177.756 176.300 -0.019 0.000 1.063 70 M CA 1.739 57.013 55.300 -0.042 0.000 1.119 70 M CB 0.099 32.644 32.600 -0.093 0.000 1.377 70 M HN -0.103 nan 8.290 nan 0.000 0.415 71 K N -0.465 119.909 120.400 -0.042 0.000 2.057 71 K HA -0.149 3.016 4.320 -1.925 0.000 0.207 71 K C 1.900 178.495 176.600 -0.008 0.000 1.049 71 K CA 1.489 57.758 56.287 -0.031 0.000 0.931 71 K CB -0.510 31.967 32.500 -0.039 0.000 0.714 71 K HN 0.290 nan 8.250 nan 0.000 0.440 72 L N 0.908 122.126 121.223 -0.009 0.000 2.046 72 L HA -0.127 3.058 4.340 -1.925 0.000 0.208 72 L C 2.183 179.088 176.870 0.059 0.000 1.077 72 L CA 1.650 56.499 54.840 0.015 0.000 0.747 72 L CB -0.560 41.501 42.059 0.002 0.000 0.896 72 L HN 0.124 nan 8.230 nan 0.000 0.432 73 A N -0.694 122.174 122.820 0.081 0.000 1.877 73 A HA -0.234 2.931 4.320 -1.925 0.000 0.216 73 A C 2.253 179.948 177.584 0.185 0.000 1.186 73 A CA 1.954 54.088 52.037 0.162 0.000 0.620 73 A CB -1.060 18.036 19.000 0.160 0.000 0.822 73 A HN 0.469 nan 8.150 nan 0.000 0.443 74 L N 0.957 122.253 121.223 0.121 0.000 1.990 74 L HA -0.230 2.955 4.340 -1.925 0.000 0.213 74 L C 2.796 179.675 176.870 0.014 0.000 1.072 74 L CA 3.071 57.929 54.840 0.030 0.000 0.755 74 L CB -0.717 41.323 42.059 -0.032 0.000 0.889 74 L HN 0.536 nan 8.230 nan 0.000 0.432 75 S N -1.195 114.519 115.700 0.023 0.000 2.402 75 S HA -0.197 3.118 4.470 -1.925 0.000 0.233 75 S C 1.761 176.391 174.600 0.050 0.000 1.030 75 S CA 1.193 59.405 58.200 0.020 0.000 1.003 75 S CB -0.644 62.567 63.200 0.018 0.000 0.813 75 S HN 0.490 nan 8.310 nan 0.000 0.477 76 K N 0.929 121.390 120.400 0.101 0.000 2.487 76 K HA 0.271 3.436 4.320 -1.925 0.000 0.192 76 K C 1.408 178.140 176.600 0.221 0.000 1.027 76 K CA 0.683 57.067 56.287 0.162 0.000 1.054 76 K CB -0.217 32.413 32.500 0.217 0.000 0.824 76 K HN 0.668 nan 8.250 nan 0.000 0.510 77 G N 1.291 110.155 108.800 0.106 0.000 2.192 77 G HA2 -0.226 2.579 3.960 -1.925 0.000 0.193 77 G HA3 -0.226 2.579 3.960 -1.925 0.000 0.193 77 G C -0.417 174.331 174.900 -0.253 0.000 0.999 77 G CA -0.594 44.522 45.100 0.027 0.000 0.659 77 G HN 0.228 nan 8.290 nan 0.000 0.503 78 F N 3.262 122.859 119.950 -0.587 0.000 2.472 78 F HA 0.582 3.952 4.527 -1.930 0.000 0.364 78 F C 0.408 175.978 175.800 -0.383 0.000 1.090 78 F CA -0.869 56.643 58.000 -0.813 0.000 1.188 78 F CB 0.529 39.223 39.000 -0.509 0.000 1.105 78 F HN 0.462 nan 8.300 nan 0.000 0.536 79 E N 3.421 123.247 120.200 -0.623 0.000 2.390 79 E HA 0.621 3.816 4.350 -1.925 0.000 0.277 79 E C -1.617 174.638 176.600 -0.575 0.000 0.939 79 E CA -0.935 55.099 56.400 -0.610 0.000 0.769 79 E CB 2.138 31.657 29.700 -0.301 0.000 1.251 79 E HN 0.510 nan 8.360 nan 0.000 0.450 80 T N -1.908 112.340 114.554 -0.510 0.000 2.838 80 T HA 0.413 3.608 4.350 -1.925 0.000 0.292 80 T C -0.550 173.995 174.700 -0.260 0.000 1.113 80 T CA -0.764 61.122 62.100 -0.358 0.000 1.008 80 T CB 1.526 70.148 68.868 -0.410 0.000 1.259 80 T HN 0.604 nan 8.240 nan 0.000 0.520 81 c N 2.223 120.695 118.600 -0.213 0.000 2.429 81 c HA 0.608 4.023 4.570 -1.925 0.000 0.310 81 c C -0.458 173.545 174.090 -0.144 0.000 1.446 81 c CA -0.462 55.764 56.329 -0.172 0.000 1.747 81 c CB -2.168 40.271 42.510 -0.117 0.000 2.865 81 c HN 0.615 nan 8.230 nan 0.000 0.554 82 R N 0.908 121.316 120.500 -0.152 0.000 2.564 82 R HA 0.291 3.476 4.340 -1.925 0.000 0.284 82 R C -1.407 174.957 176.300 0.106 0.000 1.031 82 R CA -0.439 55.684 56.100 0.038 0.000 0.904 82 R CB 0.928 31.215 30.300 -0.021 0.000 1.199 82 R HN 0.476 nan 8.270 nan 0.000 0.443 83 Y N 0.302 120.824 120.300 0.369 0.000 2.425 83 Y HA 0.446 3.839 4.550 -1.928 0.000 0.331 83 Y C 1.422 177.384 175.900 0.105 0.000 1.157 83 Y CA 0.791 58.958 58.100 0.112 0.000 1.372 83 Y CB 1.337 39.685 38.460 -0.186 0.000 1.253 83 Y HN 0.710 nan 8.280 nan 0.000 0.536 84 G N 2.360 111.266 108.800 0.176 0.000 2.720 84 G HA2 0.475 3.280 3.960 -1.925 0.000 0.295 84 G HA3 0.475 3.280 3.960 -1.925 0.000 0.295 84 G C -1.776 173.161 174.900 0.063 0.000 1.437 84 G CA -1.067 44.017 45.100 -0.027 0.000 0.886 84 G HN 0.406 nan 8.290 nan 0.000 0.509 85 F N 0.963 121.020 119.950 0.177 0.000 2.538 85 F HA 0.415 3.770 4.527 -1.952 0.000 0.371 85 F C 1.401 177.341 175.800 0.235 0.000 1.087 85 F CA 0.021 58.112 58.000 0.152 0.000 1.250 85 F CB 0.624 39.683 39.000 0.098 0.000 1.110 85 F HN 0.487 nan 8.300 nan 0.000 0.570 86 I N -1.357 119.415 120.570 0.336 0.000 3.540 86 I HA 0.617 3.632 4.170 -1.925 0.000 0.288 86 I C -0.465 175.749 176.117 0.162 0.000 1.169 86 I CA -1.362 60.071 61.300 0.221 0.000 1.038 86 I CB 1.036 39.105 38.000 0.114 0.000 1.338 86 I HN 0.249 nan 8.210 nan 0.000 0.507 87 E N 0.909 121.166 120.200 0.095 0.000 2.328 87 E HA 0.390 3.586 4.350 -1.925 0.000 0.265 87 E C 0.664 177.294 176.600 0.049 0.000 1.057 87 E CA 1.317 57.755 56.400 0.063 0.000 0.916 87 E CB 0.075 29.797 29.700 0.038 0.000 0.993 87 E HN 0.910 nan 8.360 nan 0.000 0.446 88 G N 4.299 113.131 108.800 0.053 0.000 2.299 88 G HA2 -0.261 2.544 3.960 -1.925 0.000 0.237 88 G HA3 -0.261 2.544 3.960 -1.925 0.000 0.237 88 G C 0.312 175.236 174.900 0.040 0.000 1.027 88 G CA 0.191 45.311 45.100 0.035 0.000 0.619 88 G HN 0.604 nan 8.290 nan 0.000 0.513 89 N N -1.260 117.474 118.700 0.056 0.000 2.853 89 N HA 0.566 4.151 4.740 -1.925 0.000 0.258 89 N C -1.215 174.317 175.510 0.037 0.000 1.444 89 N CA -0.159 52.903 53.050 0.020 0.000 0.837 89 N CB 2.311 40.775 38.487 -0.037 0.000 1.489 89 N HN 0.153 nan 8.380 nan 0.000 0.529 90 V N 1.446 121.309 119.914 -0.086 0.000 2.417 90 V HA 0.535 3.500 4.120 -1.925 0.000 0.291 90 V C 0.121 176.160 176.094 -0.091 0.000 1.024 90 V CA -0.614 61.562 62.300 -0.207 0.000 0.861 90 V CB 1.280 32.713 31.823 -0.649 0.000 0.985 90 V HN 0.517 nan 8.190 nan 0.000 0.436 91 V N 3.495 123.432 119.914 0.038 0.000 3.141 91 V HA 0.735 3.700 4.120 -1.925 0.000 0.312 91 V C -0.885 175.275 176.094 0.111 0.000 1.157 91 V CA -0.889 61.443 62.300 0.052 0.000 1.041 91 V CB 2.571 34.361 31.823 -0.054 0.000 1.071 91 V HN 0.633 nan 8.190 nan 0.000 0.441 92 I N 2.392 122.966 120.570 0.006 0.000 2.478 92 I HA 0.495 3.510 4.170 -1.925 0.000 0.287 92 I C -2.785 173.236 176.117 -0.161 0.000 1.042 92 I CA -1.967 59.265 61.300 -0.113 0.000 1.067 92 I CB 2.817 40.646 38.000 -0.285 0.000 1.233 92 I HN 0.497 nan 8.210 nan 0.000 0.431 93 P HA 0.295 nan 4.420 nan 0.000 0.287 93 P C -1.047 176.085 177.300 -0.280 0.000 1.281 93 P CA -0.508 62.409 63.100 -0.305 0.000 0.781 93 P CB 0.903 32.317 31.700 -0.476 0.000 0.903 94 R N 3.675 124.067 120.500 -0.181 0.000 2.476 94 R HA 0.420 3.605 4.340 -1.925 0.000 0.305 94 R C 0.966 177.172 176.300 -0.157 0.000 0.965 94 R CA -0.805 55.201 56.100 -0.156 0.000 0.867 94 R CB 1.409 31.650 30.300 -0.098 0.000 1.176 94 R HN 0.479 nan 8.270 nan 0.000 0.447 95 I N 1.354 121.799 120.570 -0.207 0.000 2.499 95 I HA -0.007 3.008 4.170 -1.925 0.000 0.243 95 I C 0.482 176.375 176.117 -0.374 0.000 1.085 95 I CA 0.573 61.681 61.300 -0.320 0.000 1.422 95 I CB 0.104 37.834 38.000 -0.449 0.000 1.165 95 I HN 0.307 nan 8.210 nan 0.000 0.440 96 H N 2.718 121.746 119.070 -0.071 0.000 2.489 96 H HA 0.263 3.663 4.556 -1.926 0.000 0.322 96 H C -2.205 173.084 175.328 -0.066 0.000 1.091 96 H CA -2.302 53.710 56.048 -0.060 0.000 1.291 96 H CB 0.381 30.110 29.762 -0.055 0.000 1.436 96 H HN -0.004 nan 8.280 nan 0.000 0.480 97 P HA -0.007 nan 4.420 nan 0.000 0.271 97 P C -0.025 177.269 177.300 -0.009 0.000 1.233 97 P CA 0.066 63.160 63.100 -0.010 0.000 0.764 97 P CB 0.687 32.369 31.700 -0.031 0.000 0.825 98 N N 2.133 120.814 118.700 -0.031 0.000 2.258 98 N HA 0.332 3.917 4.740 -1.925 0.000 0.299 98 N C 0.816 176.298 175.510 -0.046 0.000 1.047 98 N CA -0.549 52.480 53.050 -0.036 0.000 0.814 98 N CB 2.193 40.656 38.487 -0.039 0.000 1.413 98 N HN 0.195 nan 8.380 nan 0.000 0.478 99 A N 3.043 125.840 122.820 -0.038 0.000 2.015 99 A HA -0.061 3.104 4.320 -1.925 0.000 0.219 99 A C 1.615 179.183 177.584 -0.028 0.000 1.163 99 A CA 1.174 53.191 52.037 -0.034 0.000 0.646 99 A CB -0.589 18.396 19.000 -0.026 0.000 0.806 99 A HN 0.764 nan 8.150 nan 0.000 0.448 100 I N -4.810 115.744 120.570 -0.026 0.000 3.914 100 I HA 0.320 3.335 4.170 -1.925 0.000 0.333 100 I C -0.596 175.503 176.117 -0.029 0.000 1.449 100 I CA -0.546 60.746 61.300 -0.014 0.000 1.135 100 I CB 0.043 38.041 38.000 -0.003 0.000 1.073 100 I HN 0.052 nan 8.210 nan 0.000 0.401 101 c N 2.595 121.156 118.600 -0.065 0.000 2.534 101 c HA 0.761 4.176 4.570 -1.925 0.000 0.309 101 c C 1.226 175.213 174.090 -0.171 0.000 1.072 101 c CA -0.366 55.892 56.329 -0.119 0.000 1.441 101 c CB 0.062 42.503 42.510 -0.116 0.000 1.906 101 c HN 0.678 nan 8.230 nan 0.000 0.429 102 A N 2.183 124.859 122.820 -0.240 0.000 2.822 102 A HA 0.172 3.337 4.320 -1.925 0.000 0.287 102 A C 1.121 178.542 177.584 -0.272 0.000 1.479 102 A CA 1.243 53.028 52.037 -0.419 0.000 0.779 102 A CB -1.700 16.979 19.000 -0.535 0.000 1.022 102 A HN 2.745 nan 8.150 nan 0.000 0.532 103 A N -1.411 121.339 122.820 -0.117 0.000 2.560 103 A HA -0.190 2.975 4.320 -1.925 0.000 0.299 103 A C 1.080 178.636 177.584 -0.045 0.000 1.484 103 A CA 1.821 53.836 52.037 -0.036 0.000 0.749 103 A CB -2.318 16.688 19.000 0.009 0.000 1.072 103 A HN 2.326 nan 8.150 nan 0.000 0.426 104 N N -2.078 116.574 118.700 -0.081 0.000 2.909 104 N HA -0.198 3.387 4.740 -1.925 0.000 0.242 104 N C 0.093 175.503 175.510 -0.167 0.000 0.975 104 N CA 1.177 54.156 53.050 -0.119 0.000 0.921 104 N CB -0.968 37.438 38.487 -0.135 0.000 1.112 104 N HN 0.916 nan 8.380 nan 0.000 0.581 105 H N 0.382 119.363 119.070 -0.149 0.000 2.551 105 H HA 0.275 3.677 4.556 -1.924 0.000 0.358 105 H C 0.765 176.045 175.328 -0.080 0.000 1.151 105 H CA 1.023 57.010 56.048 -0.103 0.000 1.374 105 H CB 1.357 31.041 29.762 -0.131 0.000 1.473 105 H HN 0.217 nan 8.280 nan 0.000 0.574 106 T N -0.808 113.789 114.554 0.072 0.000 2.924 106 T HA 0.615 3.810 4.350 -1.925 0.000 0.291 106 T C 0.430 175.154 174.700 0.040 0.000 1.045 106 T CA -0.035 62.071 62.100 0.010 0.000 1.015 106 T CB 2.263 71.109 68.868 -0.036 0.000 1.103 106 T HN 0.946 nan 8.240 nan 0.000 0.496 107 G N 0.046 108.839 108.800 -0.012 0.000 2.610 107 G HA2 -0.010 2.795 3.960 -1.925 0.000 0.304 107 G HA3 -0.010 2.795 3.960 -1.925 0.000 0.304 107 G C -0.728 174.161 174.900 -0.019 0.000 1.309 107 G CA -0.522 44.571 45.100 -0.012 0.000 0.906 107 G HN 1.517 nan 8.290 nan 0.000 0.521 108 V N 1.342 121.237 119.914 -0.032 0.000 2.352 108 V HA 0.361 3.326 4.120 -1.925 0.000 0.253 108 V C 0.291 176.371 176.094 -0.023 0.000 1.083 108 V CA -0.035 62.231 62.300 -0.056 0.000 0.993 108 V CB 0.161 31.933 31.823 -0.085 0.000 1.111 108 V HN 0.752 nan 8.190 nan 0.000 0.490 109 Y N 6.030 126.263 120.300 -0.111 0.000 2.359 109 Y HA 0.478 3.871 4.550 -1.929 0.000 0.334 109 Y C 0.290 176.141 175.900 -0.083 0.000 1.058 109 Y CA -0.564 57.468 58.100 -0.113 0.000 1.244 109 Y CB 0.626 39.007 38.460 -0.131 0.000 1.187 109 Y HN 0.523 nan 8.280 nan 0.000 0.510 110 I N 7.721 127.853 120.570 -0.729 0.000 2.365 110 I HA 0.107 3.122 4.170 -1.925 0.000 0.291 110 I C -0.586 175.107 176.117 -0.707 0.000 1.004 110 I CA -0.906 60.079 61.300 -0.525 0.000 1.311 110 I CB 1.063 38.840 38.000 -0.372 0.000 1.401 110 I HN 0.506 nan 8.210 nan 0.000 0.491 111 L N 7.916 128.975 121.223 -0.275 0.000 2.418 111 L HA 0.117 3.302 4.340 -1.925 0.000 0.274 111 L C 0.500 177.238 176.870 -0.221 0.000 1.135 111 L CA 0.620 55.351 54.840 -0.182 0.000 0.870 111 L CB 1.133 42.998 42.059 -0.323 0.000 1.154 111 L HN 0.507 nan 8.230 nan 0.000 0.462 112 V N 2.748 122.565 119.914 -0.162 0.000 2.581 112 V HA 0.157 3.122 4.120 -1.925 0.000 0.240 112 V C 0.682 176.729 176.094 -0.078 0.000 1.054 112 V CA 0.986 63.213 62.300 -0.121 0.000 1.076 112 V CB -0.021 31.747 31.823 -0.092 0.000 0.748 112 V HN 0.848 nan 8.190 nan 0.000 0.474 113 T N 0.646 115.164 114.554 -0.060 0.000 2.890 113 T HA 0.615 3.810 4.350 -1.925 0.000 0.295 113 T C -0.733 173.937 174.700 -0.049 0.000 0.993 113 T CA -0.100 61.976 62.100 -0.039 0.000 0.979 113 T CB 1.572 70.430 68.868 -0.015 0.000 0.967 113 T HN 0.242 nan 8.240 nan 0.000 0.441 114 S N 2.066 117.747 115.700 -0.032 0.000 2.533 114 S HA 0.374 3.689 4.470 -1.925 0.000 0.271 114 S C 0.357 174.960 174.600 0.005 0.000 1.143 114 S CA -0.712 57.478 58.200 -0.016 0.000 0.891 114 S CB 1.220 64.427 63.200 0.013 0.000 1.105 114 S HN 0.496 nan 8.310 nan 0.000 0.468 115 N N 1.491 120.187 118.700 -0.006 0.000 2.331 115 N HA 0.037 3.622 4.740 -1.925 0.000 0.180 115 N C 0.760 176.267 175.510 -0.006 0.000 1.019 115 N CA 1.312 54.357 53.050 -0.007 0.000 0.881 115 N CB -0.070 38.406 38.487 -0.018 0.000 0.972 115 N HN 0.843 nan 8.380 nan 0.000 0.435 116 T N -3.300 111.242 114.554 -0.019 0.000 2.942 116 T HA 0.487 3.683 4.350 -1.925 0.000 0.289 116 T C 0.877 175.539 174.700 -0.064 0.000 1.044 116 T CA -0.671 61.386 62.100 -0.072 0.000 1.023 116 T CB 1.885 70.658 68.868 -0.158 0.000 1.123 116 T HN 0.011 nan 8.240 nan 0.000 0.512 117 S N -1.468 114.202 115.700 -0.050 0.000 2.559 117 S HA 0.206 3.521 4.470 -1.925 0.000 0.226 117 S C 0.126 174.834 174.600 0.181 0.000 1.000 117 S CA -0.524 57.766 58.200 0.150 0.000 0.948 117 S CB -0.462 62.874 63.200 0.227 0.000 0.870 117 S HN 0.814 nan 8.310 nan 0.000 0.497 118 H N 0.394 119.209 119.070 -0.425 0.000 2.511 118 H HA 0.531 3.936 4.556 -1.918 0.000 0.328 118 H C -1.303 173.639 175.328 -0.642 0.000 1.044 118 H CA -0.511 55.383 56.048 -0.256 0.000 1.212 118 H CB 0.962 30.666 29.762 -0.096 0.000 1.428 118 H HN 0.299 nan 8.280 nan 0.000 0.483 119 Y N 0.329 120.655 120.300 0.042 0.000 2.965 119 Y HA 0.122 3.513 4.550 -1.931 0.000 0.310 119 Y C 0.301 176.297 175.900 0.160 0.000 1.480 119 Y CA -1.083 56.958 58.100 -0.098 0.000 1.094 119 Y CB 0.727 38.833 38.460 -0.591 0.000 1.377 119 Y HN 0.520 nan 8.280 nan 0.000 0.514 120 D N -0.536 120.107 120.400 0.405 0.000 2.447 120 D HA 0.319 3.804 4.640 -1.925 0.000 0.265 120 D C -0.571 175.761 176.300 0.054 0.000 1.250 120 D CA 0.084 54.185 54.000 0.168 0.000 1.046 120 D CB 1.040 41.920 40.800 0.134 0.000 1.095 120 D HN 0.332 nan 8.370 nan 0.000 0.555 121 T N -1.077 113.420 114.554 -0.094 0.000 2.906 121 T HA 0.509 3.704 4.350 -1.925 0.000 0.295 121 T C -1.317 173.160 174.700 -0.371 0.000 1.061 121 T CA -0.520 61.559 62.100 -0.035 0.000 1.000 121 T CB 0.321 69.274 68.868 0.141 0.000 1.103 121 T HN 0.126 nan 8.240 nan 0.000 0.486 122 Y N 0.659 121.007 120.300 0.080 0.000 2.419 122 Y HA 0.639 3.997 4.550 -1.986 0.000 0.328 122 Y C 0.554 176.355 175.900 -0.165 0.000 1.162 122 Y CA -0.538 57.551 58.100 -0.018 0.000 1.174 122 Y CB 1.294 39.826 38.460 0.120 0.000 1.228 122 Y HN 0.606 nan 8.280 nan 0.000 0.473 123 c N 2.021 120.427 118.600 -0.323 0.000 2.889 123 c HA 0.578 3.993 4.570 -1.925 0.000 0.307 123 c C -1.201 172.810 174.090 -0.131 0.000 1.251 123 c CA -1.182 54.934 56.329 -0.354 0.000 1.593 123 c CB 1.527 43.600 42.510 -0.728 0.000 2.104 123 c HN 0.717 nan 8.230 nan 0.000 0.476 124 F N 3.052 122.983 119.950 -0.032 0.000 2.539 124 F HA 0.538 3.889 4.527 -1.960 0.000 0.328 124 F C -0.575 175.313 175.800 0.147 0.000 1.148 124 F CA -0.472 57.576 58.000 0.080 0.000 0.940 124 F CB 0.773 39.804 39.000 0.051 0.000 1.194 124 F HN 0.582 nan 8.300 nan 0.000 0.438 125 N N 4.745 123.118 118.700 -0.545 0.000 2.546 125 N HA 0.396 3.981 4.740 -1.925 0.000 0.238 125 N C 0.574 175.554 175.510 -0.884 0.000 0.984 125 N CA 0.285 53.001 53.050 -0.556 0.000 0.935 125 N CB 1.636 40.010 38.487 -0.188 0.000 1.122 125 N HN 0.785 nan 8.380 nan 0.000 0.510 126 A N 2.462 124.711 122.820 -0.952 0.000 2.024 126 A HA -0.113 3.052 4.320 -1.925 0.000 0.220 126 A C 1.793 179.253 177.584 -0.206 0.000 1.164 126 A CA 1.588 53.322 52.037 -0.503 0.000 0.643 126 A CB -0.268 18.649 19.000 -0.138 0.000 0.806 126 A HN 0.617 nan 8.150 nan 0.000 0.451 127 S N -0.440 115.144 115.700 -0.193 0.000 2.562 127 S HA 0.403 3.719 4.470 -1.925 0.000 0.221 127 S C 1.076 175.609 174.600 -0.112 0.000 0.975 127 S CA 0.241 58.373 58.200 -0.114 0.000 0.918 127 S CB -0.371 62.771 63.200 -0.095 0.000 0.772 127 S HN 0.775 nan 8.310 nan 0.000 0.531 128 A N 2.709 125.442 122.820 -0.146 0.000 2.386 128 A HA 0.465 3.630 4.320 -1.925 0.000 0.246 128 A C -2.174 175.362 177.584 -0.081 0.000 1.089 128 A CA -1.134 50.826 52.037 -0.128 0.000 0.790 128 A CB -0.578 18.331 19.000 -0.152 0.000 1.042 128 A HN 0.133 nan 8.150 nan 0.000 0.497 129 P HA 0.101 nan 4.420 nan 0.000 0.269 129 P C -1.822 175.459 177.300 -0.032 0.000 1.217 129 P CA -0.841 62.226 63.100 -0.056 0.000 0.783 129 P CB 0.029 31.685 31.700 -0.074 0.000 0.898 130 P HA -0.089 nan 4.420 nan 0.000 0.223 130 P C 0.292 177.605 177.300 0.021 0.000 1.151 130 P CA 1.567 64.679 63.100 0.020 0.000 0.787 130 P CB 0.463 32.176 31.700 0.021 0.000 0.788 131 E N 0.243 120.438 120.200 -0.008 0.000 3.371 131 E HA 0.187 3.382 4.350 -1.925 0.000 0.263 131 E C 0.042 176.585 176.600 -0.096 0.000 0.652 131 E CA -0.785 55.612 56.400 -0.004 0.000 1.779 131 E CB -0.451 29.252 29.700 0.004 0.000 1.956 131 E HN 0.037 nan 8.360 nan 0.000 0.401 132 E N 1.277 121.390 120.200 -0.145 0.000 2.290 132 E HA 0.057 3.252 4.350 -1.925 0.000 0.277 132 E C -1.081 175.337 176.600 -0.304 0.000 1.035 132 E CA 0.012 56.173 56.400 -0.398 0.000 0.873 132 E CB 0.468 30.011 29.700 -0.262 0.000 1.029 132 E HN 0.165 nan 8.360 nan 0.000 0.419 133 D N 4.138 124.309 120.400 -0.382 0.000 2.440 133 D HA 0.192 3.677 4.640 -1.925 0.000 0.252 133 D C -0.858 175.298 176.300 -0.240 0.000 1.180 133 D CA -0.593 53.258 54.000 -0.248 0.000 0.894 133 D CB 0.575 41.247 40.800 -0.213 0.000 1.111 133 D HN 0.348 nan 8.370 nan 0.000 0.544 134 c N 3.044 121.548 118.600 -0.161 0.000 2.778 134 c HA 0.215 3.631 4.570 -1.925 0.000 0.294 134 c C 0.969 175.017 174.090 -0.070 0.000 1.331 134 c CA -0.204 56.065 56.329 -0.099 0.000 1.741 134 c CB -1.607 40.873 42.510 -0.049 0.000 2.106 134 c HN 0.679 nan 8.230 nan 0.000 0.603 135 T N -0.415 114.085 114.554 -0.089 0.000 2.856 135 T HA 0.231 3.426 4.350 -1.925 0.000 0.306 135 T C 0.270 174.926 174.700 -0.073 0.000 1.062 135 T CA -0.011 62.048 62.100 -0.068 0.000 1.083 135 T CB 0.677 69.500 68.868 -0.076 0.000 0.984 135 T HN 0.267 nan 8.240 nan 0.000 0.542 136 S N 0.944 116.623 115.700 -0.035 0.000 2.564 136 S HA 0.302 3.617 4.470 -1.925 0.000 0.278 136 S C 0.234 174.773 174.600 -0.100 0.000 1.333 136 S CA -0.871 57.320 58.200 -0.015 0.000 1.048 136 S CB 0.453 63.714 63.200 0.100 0.000 0.900 136 S HN 0.616 nan 8.310 nan 0.000 0.505 137 V N 3.599 123.444 119.914 -0.114 0.000 2.488 137 V HA 0.213 3.178 4.120 -1.925 0.000 0.277 137 V C 1.400 177.346 176.094 -0.247 0.000 1.046 137 V CA 0.104 62.299 62.300 -0.175 0.000 0.986 137 V CB 0.814 32.540 31.823 -0.163 0.000 0.989 137 V HN 1.129 nan 8.190 nan 0.000 0.475 138 T N -0.916 113.360 114.554 -0.463 0.000 3.040 138 T HA 0.271 3.466 4.350 -1.925 0.000 0.266 138 T C -0.006 174.363 174.700 -0.552 0.000 1.005 138 T CA -0.095 61.346 62.100 -1.099 0.000 0.906 138 T CB 0.165 68.310 68.868 -1.205 0.000 1.082 138 T HN 0.595 nan 8.240 nan 0.000 0.531 139 D N -0.137 120.131 120.400 -0.220 0.000 2.623 139 D HA 0.428 3.914 4.640 -1.925 0.000 0.241 139 D C -1.961 174.302 176.300 -0.063 0.000 1.241 139 D CA -0.710 53.224 54.000 -0.111 0.000 0.788 139 D CB 1.888 42.622 40.800 -0.110 0.000 1.413 139 D HN 0.071 nan 8.370 nan 0.000 0.429 140 L N 3.964 125.096 121.223 -0.152 0.000 2.506 140 L HA 0.479 3.664 4.340 -1.925 0.000 0.247 140 L C -1.717 175.044 176.870 -0.182 0.000 1.141 140 L CA -1.689 52.950 54.840 -0.335 0.000 0.973 140 L CB 1.398 43.178 42.059 -0.465 0.000 1.319 140 L HN 0.237 nan 8.230 nan 0.000 0.455 141 P HA -0.163 nan 4.420 nan 0.000 0.218 141 P C 0.530 177.816 177.300 -0.023 0.000 1.149 141 P CA 1.160 64.234 63.100 -0.044 0.000 0.817 141 P CB 0.244 31.933 31.700 -0.018 0.000 0.785 142 N N -0.159 118.529 118.700 -0.020 0.000 2.251 142 N HA 0.055 3.640 4.740 -1.925 0.000 0.217 142 N C 0.014 175.559 175.510 0.058 0.000 1.124 142 N CA -0.145 52.925 53.050 0.033 0.000 0.843 142 N CB 0.306 38.827 38.487 0.056 0.000 1.024 142 N HN 0.101 nan 8.380 nan 0.000 0.501 143 S N 0.261 115.946 115.700 -0.026 0.000 2.585 143 S HA 0.255 3.571 4.470 -1.925 0.000 0.273 143 S C 0.045 174.657 174.600 0.021 0.000 1.339 143 S CA -0.587 57.566 58.200 -0.079 0.000 1.028 143 S CB 0.340 63.442 63.200 -0.163 0.000 0.906 143 S HN 0.230 nan 8.310 nan 0.000 0.528 144 F N -0.646 119.313 119.950 0.014 0.000 2.631 144 F HA 0.586 3.958 4.527 -1.926 0.000 0.350 144 F C 0.242 176.042 175.800 0.001 0.000 1.080 144 F CA -1.643 56.358 58.000 0.003 0.000 1.026 144 F CB 0.057 39.056 39.000 -0.002 0.000 1.347 144 F HN 0.547 nan 8.300 nan 0.000 0.501 145 D N 0.039 120.603 120.400 0.272 0.000 2.455 145 D HA 0.423 3.908 4.640 -1.925 0.000 0.241 145 D C -0.078 176.292 176.300 0.116 0.000 1.138 145 D CA 1.078 55.160 54.000 0.137 0.000 0.877 145 D CB 0.984 41.856 40.800 0.121 0.000 1.187 145 D HN 0.975 nan 8.370 nan 0.000 0.451 146 G N 2.766 111.579 108.800 0.022 0.000 2.349 146 G HA2 0.211 3.016 3.960 -1.925 0.000 0.294 146 G HA3 0.211 3.016 3.960 -1.925 0.000 0.294 146 G C -2.697 172.190 174.900 -0.021 0.000 1.380 146 G CA -0.656 44.440 45.100 -0.007 0.000 0.811 146 G HN 0.284 nan 8.290 nan 0.000 0.519 147 P HA 0.210 nan 4.420 nan 0.000 0.257 147 P C 0.455 177.742 177.300 -0.022 0.000 1.241 147 P CA 0.112 63.202 63.100 -0.016 0.000 0.816 147 P CB 0.646 32.340 31.700 -0.010 0.000 1.150 148 V N 0.999 120.891 119.914 -0.037 0.000 2.583 148 V HA 0.160 3.125 4.120 -1.925 0.000 0.287 148 V C 0.677 176.764 176.094 -0.012 0.000 1.051 148 V CA 0.132 62.417 62.300 -0.026 0.000 1.010 148 V CB 0.620 32.421 31.823 -0.038 0.000 0.988 148 V HN -0.035 nan 8.190 nan 0.000 0.478 149 T N 6.542 121.097 114.554 0.001 0.000 2.727 149 T HA 0.469 3.664 4.350 -1.925 0.000 0.295 149 T C -0.059 174.654 174.700 0.021 0.000 0.915 149 T CA 0.228 62.333 62.100 0.009 0.000 1.066 149 T CB -0.291 68.583 68.868 0.010 0.000 0.891 149 T HN 0.389 nan 8.240 nan 0.000 0.516 150 I N 3.683 124.265 120.570 0.020 0.000 2.330 150 I HA 0.274 3.290 4.170 -1.925 0.000 0.289 150 I C 0.322 176.458 176.117 0.031 0.000 1.001 150 I CA -0.513 60.805 61.300 0.031 0.000 1.193 150 I CB 1.382 39.391 38.000 0.014 0.000 1.345 150 I HN 0.467 nan 8.210 nan 0.000 0.461 151 T N 6.636 121.219 114.554 0.047 0.000 2.786 151 T HA 0.481 3.676 4.350 -1.925 0.000 0.283 151 T C -0.040 174.713 174.700 0.088 0.000 0.992 151 T CA -0.476 61.662 62.100 0.063 0.000 0.954 151 T CB 1.175 70.073 68.868 0.051 0.000 0.934 151 T HN 0.156 nan 8.240 nan 0.000 0.440 152 I N 3.991 124.636 120.570 0.125 0.000 2.352 152 I HA 0.273 3.288 4.170 -1.925 0.000 0.290 152 I C 0.047 176.256 176.117 0.153 0.000 1.036 152 I CA -0.761 60.639 61.300 0.166 0.000 1.336 152 I CB 0.355 38.478 38.000 0.205 0.000 1.407 152 I HN 0.311 nan 8.210 nan 0.000 0.497 153 V N 7.293 127.282 119.914 0.126 0.000 2.357 153 V HA 0.361 3.326 4.120 -1.925 0.000 0.284 153 V C 0.424 176.578 176.094 0.100 0.000 1.018 153 V CA -0.871 61.489 62.300 0.100 0.000 0.841 153 V CB 1.230 33.099 31.823 0.077 0.000 0.991 153 V HN 0.662 nan 8.190 nan 0.000 0.437 154 N N 3.258 122.016 118.700 0.096 0.000 2.493 154 N HA 0.286 3.872 4.740 -1.925 0.000 0.275 154 N C 1.101 176.654 175.510 0.072 0.000 1.186 154 N CA -0.569 52.530 53.050 0.081 0.000 0.978 154 N CB 1.657 40.192 38.487 0.079 0.000 1.184 154 N HN 0.521 nan 8.380 nan 0.000 0.487 155 R N 0.636 121.180 120.500 0.074 0.000 2.127 155 R HA -0.159 3.026 4.340 -1.925 0.000 0.238 155 R C 0.511 176.843 176.300 0.054 0.000 1.134 155 R CA 1.696 57.839 56.100 0.071 0.000 0.975 155 R CB -0.059 30.291 30.300 0.084 0.000 0.865 155 R HN 0.621 nan 8.270 nan 0.000 0.447 156 D N -1.815 118.614 120.400 0.048 0.000 2.349 156 D HA 0.047 3.532 4.640 -1.925 0.000 0.224 156 D C 1.083 177.402 176.300 0.031 0.000 1.029 156 D CA 0.844 54.866 54.000 0.037 0.000 0.879 156 D CB 0.260 41.080 40.800 0.033 0.000 0.906 156 D HN 0.346 nan 8.370 nan 0.000 0.528 157 G N -0.604 108.217 108.800 0.036 0.000 2.217 157 G HA2 -0.281 2.525 3.960 -1.925 0.000 0.246 157 G HA3 -0.281 2.525 3.960 -1.925 0.000 0.246 157 G C 0.521 175.432 174.900 0.019 0.000 0.990 157 G CA 0.239 45.355 45.100 0.027 0.000 0.627 157 G HN 0.462 nan 8.290 nan 0.000 0.522 158 T N 1.877 116.448 114.554 0.028 0.000 2.908 158 T HA 0.425 3.620 4.350 -1.925 0.000 0.301 158 T C 0.698 175.415 174.700 0.028 0.000 1.019 158 T CA 0.553 62.662 62.100 0.015 0.000 1.152 158 T CB 0.532 69.443 68.868 0.071 0.000 0.966 158 T HN 0.486 nan 8.240 nan 0.000 0.540 159 R N 1.685 122.140 120.500 -0.076 0.000 2.740 159 R HA 0.554 3.739 4.340 -1.925 0.000 0.282 159 R C -1.464 174.701 176.300 -0.226 0.000 0.969 159 R CA -0.725 55.346 56.100 -0.048 0.000 0.918 159 R CB 1.669 31.941 30.300 -0.047 0.000 1.175 159 R HN 0.583 nan 8.270 nan 0.000 0.464 160 Y N -0.174 120.135 120.300 0.015 0.000 2.332 160 Y HA 0.309 3.705 4.550 -1.923 0.000 0.325 160 Y C -0.506 175.397 175.900 0.006 0.000 1.054 160 Y CA -0.485 57.620 58.100 0.009 0.000 1.119 160 Y CB 2.522 40.988 38.460 0.009 0.000 1.168 160 Y HN 0.478 nan 8.280 nan 0.000 0.439 161 S N 4.173 119.939 115.700 0.110 0.000 2.537 161 S HA 0.766 4.081 4.470 -1.925 0.000 0.301 161 S C -0.921 173.713 174.600 0.056 0.000 1.092 161 S CA -1.042 57.196 58.200 0.063 0.000 1.048 161 S CB 1.581 64.796 63.200 0.026 0.000 1.053 161 S HN 0.608 nan 8.310 nan 0.000 0.501 162 K N 0.745 121.162 120.400 0.029 0.000 2.556 162 K HA 0.486 3.651 4.320 -1.925 0.000 0.274 162 K C -1.651 174.948 176.600 -0.001 0.000 0.966 162 K CA -1.056 55.239 56.287 0.013 0.000 0.865 162 K CB 1.648 34.149 32.500 0.001 0.000 1.444 162 K HN 0.430 nan 8.250 nan 0.000 0.433 163 K N 0.730 121.127 120.400 -0.006 0.000 2.201 163 K HA 0.556 3.721 4.320 -1.925 0.000 0.278 163 K C -0.528 176.053 176.600 -0.032 0.000 1.027 163 K CA -0.057 56.222 56.287 -0.014 0.000 0.909 163 K CB 1.200 33.696 32.500 -0.007 0.000 1.062 163 K HN 0.863 nan 8.250 nan 0.000 0.465 164 G N 2.119 110.886 108.800 -0.055 0.000 2.393 164 G HA2 0.222 3.027 3.960 -1.925 0.000 0.264 164 G HA3 0.222 3.027 3.960 -1.925 0.000 0.264 164 G C -1.793 172.997 174.900 -0.184 0.000 1.221 164 G CA -0.447 44.589 45.100 -0.106 0.000 0.912 164 G HN 0.533 nan 8.290 nan 0.000 0.483 165 E N -1.817 118.143 120.200 -0.400 0.000 2.390 165 E HA 0.619 3.814 4.350 -1.925 0.000 0.280 165 E C -0.767 175.193 176.600 -1.065 0.000 0.992 165 E CA -0.685 55.346 56.400 -0.615 0.000 0.790 165 E CB 1.516 30.902 29.700 -0.523 0.000 1.248 165 E HN 0.871 nan 8.360 nan 0.000 0.447 166 Y N 0.259 120.132 120.300 -0.711 0.000 2.437 166 Y HA 0.540 3.951 4.550 -1.898 0.000 0.266 166 Y C 0.259 176.151 175.900 -0.015 0.000 1.077 166 Y CA -0.647 57.167 58.100 -0.477 0.000 1.235 166 Y CB 0.401 38.714 38.460 -0.247 0.000 1.303 166 Y HN 0.153 nan 8.280 nan 0.000 0.536 167 R N 1.861 122.113 120.500 -0.412 0.000 2.298 167 R HA 0.263 3.448 4.340 -1.925 0.000 0.310 167 R C 0.678 177.069 176.300 0.152 0.000 1.068 167 R CA 0.676 56.706 56.100 -0.117 0.000 0.957 167 R CB 0.879 31.009 30.300 -0.283 0.000 1.003 167 R HN 0.472 nan 8.270 nan 0.000 0.454 168 T N -1.862 112.772 114.554 0.132 0.000 3.054 168 T HA 0.111 3.306 4.350 -1.925 0.000 0.255 168 T C 0.308 174.840 174.700 -0.281 0.000 1.035 168 T CA -0.128 61.939 62.100 -0.054 0.000 0.941 168 T CB 0.195 68.972 68.868 -0.152 0.000 1.026 168 T HN 0.473 nan 8.240 nan 0.000 0.533 169 H N 1.532 120.613 119.070 0.019 0.000 2.511 169 H HA 0.351 3.751 4.556 -1.927 0.000 0.328 169 H C 0.693 176.021 175.328 0.001 0.000 1.044 169 H CA -0.588 55.463 56.048 0.005 0.000 1.212 169 H CB 2.349 32.113 29.762 0.002 0.000 1.428 169 H HN 0.064 nan 8.280 nan 0.000 0.483 170 Q N 2.847 122.695 119.800 0.080 0.000 2.096 170 Q HA -0.185 3.000 4.340 -1.925 0.000 0.204 170 Q C 1.192 177.226 176.000 0.056 0.000 0.982 170 Q CA 1.824 57.656 55.803 0.048 0.000 0.850 170 Q CB 0.183 28.938 28.738 0.029 0.000 0.901 170 Q HN 0.643 nan 8.270 nan 0.000 0.422 171 E N 0.446 120.691 120.200 0.076 0.000 2.147 171 E HA -0.202 2.993 4.350 -1.925 0.000 0.199 171 E C 1.424 178.063 176.600 0.064 0.000 1.005 171 E CA 1.596 58.034 56.400 0.064 0.000 0.810 171 E CB -0.186 29.551 29.700 0.062 0.000 0.736 171 E HN 0.487 nan 8.360 nan 0.000 0.460 172 D N -0.680 119.762 120.400 0.071 0.000 2.323 172 D HA 0.020 3.505 4.640 -1.925 0.000 0.209 172 D C 1.698 178.015 176.300 0.030 0.000 0.973 172 D CA 0.538 54.571 54.000 0.055 0.000 0.874 172 D CB 0.226 41.053 40.800 0.045 0.000 0.930 172 D HN 0.256 nan 8.370 nan 0.000 0.521 173 I N 0.975 121.556 120.570 0.018 0.000 2.956 173 I HA 0.120 3.135 4.170 -1.925 0.000 0.233 173 I C 1.143 177.266 176.117 0.009 0.000 1.054 173 I CA 0.992 62.289 61.300 -0.006 0.000 1.456 173 I CB -0.105 37.886 38.000 -0.016 0.000 1.297 173 I HN -0.052 nan 8.210 nan 0.000 0.448 174 D N 0.000 120.408 120.400 0.014 0.000 6.856 174 D HA 0.000 3.485 4.640 -1.925 0.000 0.175 174 D CA 0.000 nan 54.000 nan 0.000 0.868 174 D CB 0.000 nan 40.800 nan 0.000 0.688 174 D HN 0.000 nan 8.370 nan 0.000 0.683