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 3cfi_1_E DATA FIRST_RESID 31 DATA SEQUENCE NELSQERTAR LNELQRALVM MDSDFRQIAL RQTRTNXXXX SKKLLHWADY DATA SEQUENCE LLDSDNKGIM FARLGWHNPQ QXXPRGEVTK VGYRIKDERL ERVWWRYPDT DATA SEQUENCE PAGQEGVVTP LLSDVEELNV RFYDGKQWIN EWSNELTLPA AISVELTLKD DATA SEQUENCE YGKIARTYLT PEGN 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 31 N HA 0.000 nan 4.740 nan 0.000 0.220 31 N C 0.000 175.511 175.510 0.001 0.000 1.280 31 N CA 0.000 53.050 53.050 0.001 0.000 0.885 31 N CB 0.000 38.488 38.487 0.001 0.000 1.341 32 E N 2.323 122.524 120.200 0.002 0.000 2.035 32 E HA 0.281 4.626 4.350 -0.009 0.000 0.271 32 E C -0.277 176.326 176.600 0.004 0.000 0.953 32 E CA -0.261 56.141 56.400 0.003 0.000 0.777 32 E CB 1.173 30.875 29.700 0.004 0.000 1.104 32 E HN 0.250 nan 8.360 nan 0.000 0.408 33 L N 2.264 123.489 121.223 0.003 0.000 3.066 33 L HA 0.064 4.399 4.340 -0.009 0.000 0.265 33 L C 1.773 178.647 176.870 0.006 0.000 1.232 33 L CA 0.324 55.166 54.840 0.004 0.000 1.031 33 L CB -0.928 41.131 42.059 0.001 0.000 1.379 33 L HN 0.403 nan 8.230 nan 0.000 0.563 34 S N -1.042 114.663 115.700 0.008 0.000 2.440 34 S HA -0.262 4.203 4.470 -0.009 0.000 0.240 34 S C 1.616 176.225 174.600 0.016 0.000 1.014 34 S CA 1.066 59.274 58.200 0.014 0.000 0.980 34 S CB -0.234 62.974 63.200 0.013 0.000 0.775 34 S HN 0.553 nan 8.310 nan 0.000 0.499 35 Q N 0.850 120.658 119.800 0.012 0.000 2.124 35 Q HA -0.192 4.143 4.340 -0.009 0.000 0.202 35 Q C 2.309 178.319 176.000 0.016 0.000 0.977 35 Q CA 1.717 57.528 55.803 0.013 0.000 0.850 35 Q CB -0.270 28.474 28.738 0.010 0.000 0.901 35 Q HN 0.845 nan 8.270 nan 0.000 0.429 36 E N 0.954 121.162 120.200 0.014 0.000 2.077 36 E HA -0.193 4.152 4.350 -0.009 0.000 0.193 36 E C 1.771 178.386 176.600 0.025 0.000 0.989 36 E CA 1.301 57.710 56.400 0.014 0.000 0.800 36 E CB 0.025 29.728 29.700 0.005 0.000 0.746 36 E HN 0.087 nan 8.360 nan 0.000 0.452 37 R N -0.029 120.488 120.500 0.029 0.000 2.115 37 R HA 0.065 4.400 4.340 -0.009 0.000 0.226 37 R C 2.409 178.752 176.300 0.071 0.000 1.100 37 R CA 1.501 57.634 56.100 0.055 0.000 0.980 37 R CB -1.247 29.086 30.300 0.055 0.000 0.875 37 R HN 0.283 nan 8.270 nan 0.000 0.445 38 T N 1.440 116.021 114.554 0.046 0.000 2.746 38 T HA -0.061 4.283 4.350 -0.009 0.000 0.267 38 T C 1.841 176.564 174.700 0.039 0.000 1.039 38 T CA 1.540 63.663 62.100 0.038 0.000 1.142 38 T CB -0.132 68.750 68.868 0.024 0.000 0.866 38 T HN 0.361 nan 8.240 nan 0.000 0.444 39 A N 1.469 124.311 122.820 0.036 0.000 1.969 39 A HA -0.029 4.286 4.320 -0.009 0.000 0.218 39 A C 2.210 179.823 177.584 0.048 0.000 1.169 39 A CA 1.603 53.661 52.037 0.034 0.000 0.635 39 A CB -0.437 18.579 19.000 0.027 0.000 0.810 39 A HN 0.292 nan 8.150 nan 0.000 0.445 40 R N 0.379 120.919 120.500 0.066 0.000 2.081 40 R HA -0.010 4.324 4.340 -0.009 0.000 0.235 40 R C 1.790 178.162 176.300 0.119 0.000 1.131 40 R CA 1.643 57.803 56.100 0.100 0.000 0.960 40 R CB -0.874 29.502 30.300 0.126 0.000 0.856 40 R HN 0.511 nan 8.270 nan 0.000 0.436 41 L N 0.380 121.664 121.223 0.101 0.000 2.093 41 L HA -0.153 4.182 4.340 -0.009 0.000 0.208 41 L C 1.844 178.732 176.870 0.029 0.000 1.085 41 L CA 1.288 56.157 54.840 0.049 0.000 0.755 41 L CB -0.653 41.417 42.059 0.018 0.000 0.904 41 L HN 0.248 nan 8.230 nan 0.000 0.435 42 N N 0.138 118.857 118.700 0.033 0.000 2.120 42 N HA -0.226 4.509 4.740 -0.009 0.000 0.188 42 N C 1.756 177.285 175.510 0.033 0.000 1.024 42 N CA 1.222 54.287 53.050 0.026 0.000 0.852 42 N CB -0.151 38.349 38.487 0.023 0.000 1.003 42 N HN 0.395 nan 8.380 nan 0.000 0.424 43 E N 0.268 120.495 120.200 0.044 0.000 2.077 43 E HA -0.165 4.179 4.350 -0.009 0.000 0.193 43 E C 1.858 178.491 176.600 0.055 0.000 0.989 43 E CA 0.661 57.090 56.400 0.050 0.000 0.800 43 E CB -0.053 29.681 29.700 0.056 0.000 0.746 43 E HN 0.098 nan 8.360 nan 0.000 0.452 44 L N 1.310 122.567 121.223 0.058 0.000 2.083 44 L HA -0.200 4.135 4.340 -0.009 0.000 0.209 44 L C 2.113 179.003 176.870 0.033 0.000 1.083 44 L CA 1.784 56.653 54.840 0.048 0.000 0.752 44 L CB -0.436 41.641 42.059 0.031 0.000 0.899 44 L HN 0.155 nan 8.230 nan 0.000 0.433 45 Q N -1.013 118.800 119.800 0.022 0.000 2.119 45 Q HA -0.162 4.173 4.340 -0.009 0.000 0.201 45 Q C 2.285 178.307 176.000 0.036 0.000 0.972 45 Q CA 1.432 57.247 55.803 0.020 0.000 0.847 45 Q CB -0.170 28.574 28.738 0.010 0.000 0.903 45 Q HN 0.499 nan 8.270 nan 0.000 0.433 46 R N 0.300 120.824 120.500 0.039 0.000 2.091 46 R HA -0.144 4.190 4.340 -0.009 0.000 0.238 46 R C 2.275 178.615 176.300 0.067 0.000 1.136 46 R CA 1.300 57.427 56.100 0.045 0.000 0.959 46 R CB -0.432 29.892 30.300 0.039 0.000 0.856 46 R HN 0.221 nan 8.270 nan 0.000 0.437 47 A N 1.289 124.156 122.820 0.078 0.000 1.873 47 A HA -0.107 4.207 4.320 -0.009 0.000 0.215 47 A C 2.246 179.904 177.584 0.123 0.000 1.186 47 A CA 1.018 53.123 52.037 0.113 0.000 0.616 47 A CB -0.546 18.519 19.000 0.109 0.000 0.823 47 A HN 0.164 nan 8.150 nan 0.000 0.442 48 L N 0.156 121.433 121.223 0.090 0.000 2.046 48 L HA -0.178 4.156 4.340 -0.009 0.000 0.208 48 L C 2.724 179.673 176.870 0.132 0.000 1.077 48 L CA 1.653 56.551 54.840 0.098 0.000 0.747 48 L CB -0.599 41.489 42.059 0.048 0.000 0.896 48 L HN 0.480 nan 8.230 nan 0.000 0.432 49 V N -3.885 116.088 119.914 0.100 0.000 2.515 49 V HA -0.255 3.860 4.120 -0.009 0.000 0.250 49 V C 2.485 178.644 176.094 0.108 0.000 1.058 49 V CA 1.209 63.567 62.300 0.097 0.000 1.064 49 V CB -0.543 31.317 31.823 0.061 0.000 0.675 49 V HN 0.306 nan 8.190 nan 0.000 0.461 50 M N -0.322 119.348 119.600 0.116 0.000 2.132 50 M HA -0.045 4.430 4.480 -0.009 0.000 0.263 50 M C 2.304 178.727 176.300 0.206 0.000 1.065 50 M CA 2.109 57.488 55.300 0.132 0.000 1.122 50 M CB -0.917 31.770 32.600 0.145 0.000 1.365 50 M HN 0.407 nan 8.290 nan 0.000 0.411 51 M N -0.086 119.658 119.600 0.239 0.000 2.159 51 M HA -0.215 4.260 4.480 -0.009 0.000 0.263 51 M C 1.450 177.853 176.300 0.171 0.000 1.063 51 M CA 1.336 56.785 55.300 0.247 0.000 1.110 51 M CB -0.484 32.237 32.600 0.201 0.000 1.374 51 M HN 0.135 nan 8.290 nan 0.000 0.411 52 D N -0.044 120.477 120.400 0.202 0.000 2.123 52 D HA -0.124 4.510 4.640 -0.009 0.000 0.196 52 D C 2.049 178.395 176.300 0.077 0.000 0.992 52 D CA 1.405 55.517 54.000 0.186 0.000 0.833 52 D CB -0.334 40.605 40.800 0.232 0.000 0.954 52 D HN 0.205 nan 8.370 nan 0.000 0.455 53 S N 0.285 116.037 115.700 0.087 0.000 2.447 53 S HA -0.097 4.368 4.470 -0.009 0.000 0.233 53 S C 1.292 175.921 174.600 0.048 0.000 1.006 53 S CA 0.791 59.031 58.200 0.067 0.000 0.957 53 S CB 0.083 63.309 63.200 0.044 0.000 0.773 53 S HN 0.257 nan 8.310 nan 0.000 0.507 54 D N 0.248 120.673 120.400 0.042 0.000 2.320 54 D HA 0.119 4.753 4.640 -0.009 0.000 0.228 54 D C 1.441 177.757 176.300 0.027 0.000 0.978 54 D CA 0.743 54.765 54.000 0.037 0.000 0.905 54 D CB -0.293 40.532 40.800 0.041 0.000 1.051 54 D HN 0.326 nan 8.370 nan 0.000 0.471 55 F N 1.545 121.417 119.950 -0.129 0.000 2.365 55 F HA 0.038 4.561 4.527 -0.008 0.000 0.300 55 F C 2.396 177.978 175.800 -0.363 0.000 1.090 55 F CA 0.733 58.458 58.000 -0.459 0.000 1.408 55 F CB -0.025 38.280 39.000 -1.159 0.000 1.060 55 F HN -0.203 nan 8.300 nan 0.000 0.534 56 R N -0.310 120.141 120.500 -0.081 0.000 2.240 56 R HA 0.018 4.352 4.340 -0.009 0.000 0.203 56 R C 0.748 177.098 176.300 0.083 0.000 1.011 56 R CA 0.606 56.741 56.100 0.057 0.000 1.007 56 R CB -0.150 30.219 30.300 0.114 0.000 0.911 56 R HN 0.350 nan 8.270 nan 0.000 0.468 57 Q N 0.718 120.571 119.800 0.088 0.000 2.241 57 Q HA 0.259 4.594 4.340 -0.009 0.000 0.296 57 Q C -0.678 175.401 176.000 0.131 0.000 0.889 57 Q CA -0.251 55.627 55.803 0.124 0.000 1.089 57 Q CB 0.759 29.579 28.738 0.137 0.000 1.195 57 Q HN 0.229 nan 8.270 nan 0.000 0.451 58 I N 1.702 122.341 120.570 0.114 0.000 2.587 58 I HA 0.044 4.209 4.170 -0.009 0.000 0.284 58 I C 0.514 176.703 176.117 0.119 0.000 1.134 58 I CA -0.175 61.211 61.300 0.142 0.000 1.410 58 I CB 0.584 38.577 38.000 -0.012 0.000 1.392 58 I HN 0.165 nan 8.210 nan 0.000 0.545 59 A N 7.419 130.321 122.820 0.137 0.000 2.354 59 A HA 0.484 4.798 4.320 -0.009 0.000 0.269 59 A C 0.043 177.677 177.584 0.083 0.000 1.109 59 A CA -0.543 51.546 52.037 0.087 0.000 0.800 59 A CB 0.348 19.380 19.000 0.054 0.000 1.045 59 A HN 0.767 nan 8.150 nan 0.000 0.489 60 L N 3.223 124.484 121.223 0.063 0.000 2.391 60 L HA 0.221 4.556 4.340 -0.009 0.000 0.249 60 L C 0.484 177.382 176.870 0.048 0.000 1.308 60 L CA 0.408 55.282 54.840 0.057 0.000 1.209 60 L CB -0.799 41.290 42.059 0.051 0.000 1.401 60 L HN 0.615 nan 8.230 nan 0.000 0.416 61 R N 1.263 121.795 120.500 0.054 0.000 2.548 61 R HA 0.315 4.650 4.340 -0.009 0.000 0.280 61 R C -0.958 175.373 176.300 0.052 0.000 1.061 61 R CA -0.799 55.325 56.100 0.040 0.000 0.915 61 R CB 2.311 32.626 30.300 0.024 0.000 1.210 61 R HN 0.350 nan 8.270 nan 0.000 0.442 62 Q N 1.569 121.394 119.800 0.041 0.000 2.304 62 Q HA 0.164 4.499 4.340 -0.009 0.000 0.260 62 Q C 0.077 176.112 176.000 0.059 0.000 0.965 62 Q CA 0.217 56.051 55.803 0.051 0.000 0.898 62 Q CB 1.262 30.019 28.738 0.031 0.000 1.196 62 Q HN 0.558 nan 8.270 nan 0.000 0.402 63 T N 0.139 114.768 114.554 0.125 0.000 2.950 63 T HA 0.611 4.956 4.350 -0.009 0.000 0.288 63 T C -0.137 174.645 174.700 0.136 0.000 1.035 63 T CA -1.076 61.072 62.100 0.081 0.000 1.028 63 T CB 1.696 70.567 68.868 0.004 0.000 1.109 63 T HN 0.421 nan 8.240 nan 0.000 0.514 64 R N 0.227 120.704 120.500 -0.037 0.000 2.589 64 R HA 0.592 4.926 4.340 -0.009 0.000 0.293 64 R C -0.638 175.550 176.300 -0.188 0.000 0.963 64 R CA -0.648 55.429 56.100 -0.039 0.000 0.905 64 R CB 1.941 32.218 30.300 -0.039 0.000 1.144 64 R HN 0.675 nan 8.270 nan 0.000 0.459 65 T N 2.466 116.937 114.554 -0.139 0.000 2.824 65 T HA 0.295 4.639 4.350 -0.009 0.000 0.280 65 T C -0.227 174.439 174.700 -0.056 0.000 0.995 65 T CA -0.600 61.404 62.100 -0.160 0.000 1.009 65 T CB 1.071 69.851 68.868 -0.146 0.000 0.955 65 T HN 0.449 nan 8.240 nan 0.000 0.452 72 K N 1.934 122.393 120.400 0.100 0.000 2.579 72 K HA 0.648 4.962 4.320 -0.009 0.000 0.250 72 K C -1.710 174.903 176.600 0.021 0.000 0.952 72 K CA -0.412 55.935 56.287 0.100 0.000 0.857 72 K CB 1.164 33.691 32.500 0.046 0.000 1.123 72 K HN 0.455 nan 8.250 nan 0.000 0.433 73 K N 3.187 123.551 120.400 -0.060 0.000 2.439 73 K HA 0.368 4.683 4.320 -0.009 0.000 0.260 73 K C 0.380 176.869 176.600 -0.185 0.000 1.032 73 K CA -0.868 55.268 56.287 -0.252 0.000 0.882 73 K CB 1.474 33.658 32.500 -0.527 0.000 1.420 73 K HN 0.281 nan 8.250 nan 0.000 0.455 74 L N 0.408 121.573 121.223 -0.096 0.000 2.084 74 L HA 0.182 4.517 4.340 -0.009 0.000 0.202 74 L C 0.157 177.060 176.870 0.055 0.000 1.074 74 L CA 0.886 55.739 54.840 0.022 0.000 0.757 74 L CB 0.276 42.382 42.059 0.078 0.000 0.918 74 L HN 0.308 nan 8.230 nan 0.000 0.444 75 L N -0.048 121.189 121.223 0.023 0.000 2.325 75 L HA 0.332 4.667 4.340 -0.009 0.000 0.281 75 L C -0.758 176.139 176.870 0.045 0.000 1.004 75 L CA -0.513 54.396 54.840 0.115 0.000 0.823 75 L CB 1.419 43.516 42.059 0.063 0.000 1.236 75 L HN 0.110 nan 8.230 nan 0.000 0.415 76 H N 3.821 123.066 119.070 0.291 0.000 2.489 76 H HA 0.236 4.787 4.556 -0.009 0.000 0.322 76 H C -1.198 174.413 175.328 0.472 0.000 1.091 76 H CA -0.305 55.916 56.048 0.288 0.000 1.291 76 H CB 1.843 31.721 29.762 0.194 0.000 1.436 76 H HN 0.633 nan 8.280 nan 0.000 0.480 77 W N 2.768 124.238 121.300 0.284 0.000 3.268 77 W HA 0.482 5.138 4.660 -0.007 0.000 0.330 77 W C -2.107 174.544 176.519 0.220 0.000 1.074 77 W CA -0.477 57.049 57.345 0.301 0.000 1.263 77 W CB 1.244 30.952 29.460 0.413 0.000 1.250 77 W HN 0.715 nan 8.180 nan 0.000 0.425 78 A N 3.865 126.459 122.820 -0.377 0.000 2.586 78 A HA 0.451 4.766 4.320 -0.009 0.000 0.290 78 A C -1.195 176.106 177.584 -0.471 0.000 1.086 78 A CA -0.675 51.118 52.037 -0.406 0.000 0.665 78 A CB 1.540 20.476 19.000 -0.107 0.000 1.279 78 A HN 0.415 nan 8.150 nan 0.000 0.423 79 D N 0.218 120.365 120.400 -0.422 0.000 2.382 79 D HA 0.374 5.009 4.640 -0.009 0.000 0.245 79 D C -0.184 175.902 176.300 -0.357 0.000 1.120 79 D CA 1.240 54.899 54.000 -0.568 0.000 0.890 79 D CB 0.101 40.448 40.800 -0.754 0.000 1.201 79 D HN 0.590 nan 8.370 nan 0.000 0.433 80 Y N -1.862 118.407 120.300 -0.051 0.000 4.604 80 Y HA -0.284 4.261 4.550 -0.008 0.000 0.230 80 Y C 0.607 176.515 175.900 0.014 0.000 1.066 80 Y CA -0.563 57.533 58.100 -0.008 0.000 1.990 80 Y CB -1.547 36.910 38.460 -0.004 0.000 1.619 80 Y HN 0.320 nan 8.280 nan 0.000 0.649 81 L N 1.568 122.851 121.223 0.100 0.000 2.416 81 L HA 0.316 4.651 4.340 -0.009 0.000 0.272 81 L C 0.988 177.948 176.870 0.150 0.000 1.161 81 L CA 0.207 55.117 54.840 0.116 0.000 0.845 81 L CB 0.447 42.569 42.059 0.105 0.000 1.119 81 L HN 0.265 nan 8.230 nan 0.000 0.464 82 L N 3.704 125.022 121.223 0.157 0.000 4.001 82 L HA -0.267 4.068 4.340 -0.009 0.000 0.413 82 L C 0.494 177.441 176.870 0.127 0.000 1.185 82 L CA 0.685 55.627 54.840 0.169 0.000 0.963 82 L CB -2.138 40.050 42.059 0.215 0.000 1.976 82 L HN 0.939 nan 8.230 nan 0.000 0.939 83 D N -0.047 120.427 120.400 0.123 0.000 2.772 83 D HA -0.179 4.456 4.640 -0.009 0.000 0.233 83 D C 0.570 176.944 176.300 0.124 0.000 1.143 83 D CA 1.236 55.300 54.000 0.106 0.000 0.700 83 D CB -0.267 40.570 40.800 0.063 0.000 1.076 83 D HN 0.567 nan 8.370 nan 0.000 0.430 84 S N -0.603 115.193 115.700 0.161 0.000 2.572 84 S HA 0.095 4.560 4.470 -0.009 0.000 0.279 84 S C 1.185 175.913 174.600 0.214 0.000 1.341 84 S CA -0.131 58.165 58.200 0.160 0.000 1.043 84 S CB 0.923 64.206 63.200 0.140 0.000 0.887 84 S HN 0.181 nan 8.310 nan 0.000 0.516 85 D N 2.345 122.845 120.400 0.167 0.000 2.178 85 D HA -0.028 4.607 4.640 -0.009 0.000 0.202 85 D C 1.054 177.492 176.300 0.230 0.000 0.974 85 D CA 1.516 55.627 54.000 0.184 0.000 0.841 85 D CB -0.048 40.822 40.800 0.117 0.000 0.953 85 D HN 0.779 nan 8.370 nan 0.000 0.478 86 N N -0.982 117.791 118.700 0.121 0.000 2.241 86 N HA 0.070 4.805 4.740 -0.009 0.000 0.124 86 N C -0.232 175.193 175.510 -0.141 0.000 1.667 86 N CA -0.445 52.593 53.050 -0.020 0.000 1.183 86 N CB 0.427 38.917 38.487 0.006 0.000 1.254 86 N HN -0.360 nan 8.380 nan 0.000 0.290 87 K N -0.008 120.319 120.400 -0.122 0.000 2.202 87 K HA 0.532 4.846 4.320 -0.009 0.000 0.264 87 K C -0.145 176.427 176.600 -0.047 0.000 1.010 87 K CA -0.169 55.969 56.287 -0.249 0.000 0.940 87 K CB 0.849 33.170 32.500 -0.298 0.000 0.983 87 K HN 0.664 nan 8.250 nan 0.000 0.475 88 G N 1.334 110.082 108.800 -0.086 0.000 2.638 88 G HA2 0.621 4.576 3.960 -0.009 0.000 0.302 88 G HA3 0.621 4.576 3.960 -0.009 0.000 0.302 88 G C -1.358 173.765 174.900 0.372 0.000 1.365 88 G CA -0.545 44.664 45.100 0.182 0.000 0.987 88 G HN 0.525 nan 8.290 nan 0.000 0.495 89 I N 1.384 122.299 120.570 0.576 0.000 2.689 89 I HA 0.829 4.994 4.170 -0.009 0.000 0.299 89 I C -0.787 175.677 176.117 0.578 0.000 1.059 89 I CA -1.465 60.278 61.300 0.740 0.000 1.055 89 I CB 2.155 40.697 38.000 0.904 0.000 1.243 89 I HN 0.546 nan 8.210 nan 0.000 0.425 90 M N 7.995 127.933 119.600 0.563 0.000 2.371 90 M HA 0.528 5.003 4.480 -0.009 0.000 0.287 90 M C -2.092 174.492 176.300 0.474 0.000 1.149 90 M CA -0.428 55.071 55.300 0.331 0.000 0.929 90 M CB 1.885 34.525 32.600 0.066 0.000 1.683 90 M HN 0.599 nan 8.290 nan 0.000 0.470 91 F N 1.648 121.684 119.950 0.142 0.000 2.773 91 F HA 0.910 5.432 4.527 -0.008 0.000 0.314 91 F C -1.404 174.420 175.800 0.039 0.000 1.160 91 F CA -1.133 56.939 58.000 0.120 0.000 0.920 91 F CB 0.502 39.563 39.000 0.101 0.000 1.323 91 F HN 0.616 nan 8.300 nan 0.000 0.457 92 A N 1.572 124.525 122.820 0.221 0.000 2.354 92 A HA 0.758 5.072 4.320 -0.009 0.000 0.269 92 A C -0.278 177.400 177.584 0.157 0.000 1.109 92 A CA -0.550 51.542 52.037 0.092 0.000 0.800 92 A CB 0.494 19.544 19.000 0.084 0.000 1.045 92 A HN 1.015 nan 8.150 nan 0.000 0.489 93 R N 1.512 122.044 120.500 0.052 0.000 2.750 93 R HA 0.705 5.039 4.340 -0.009 0.000 0.281 93 R C -1.903 174.407 176.300 0.017 0.000 0.972 93 R CA -0.788 55.354 56.100 0.070 0.000 0.912 93 R CB 1.225 31.533 30.300 0.014 0.000 1.187 93 R HN 0.525 nan 8.270 nan 0.000 0.464 94 L N 2.651 123.872 121.223 -0.002 0.000 2.276 94 L HA 0.629 4.964 4.340 -0.009 0.000 0.286 94 L C -0.619 176.123 176.870 -0.213 0.000 1.024 94 L CA 0.009 54.767 54.840 -0.135 0.000 0.826 94 L CB 1.424 43.424 42.059 -0.098 0.000 1.211 94 L HN 0.894 nan 8.230 nan 0.000 0.422 95 G N 3.034 111.644 108.800 -0.318 0.000 2.432 95 G HA2 0.441 4.396 3.960 -0.009 0.000 0.331 95 G HA3 0.441 4.396 3.960 -0.009 0.000 0.331 95 G C -0.647 173.945 174.900 -0.514 0.000 1.170 95 G CA -0.364 44.583 45.100 -0.255 0.000 0.943 95 G HN 0.836 nan 8.290 nan 0.000 0.483 96 W N -1.344 119.833 121.300 -0.205 0.000 2.942 96 W HA 0.250 4.905 4.660 -0.009 0.000 0.260 96 W C 0.512 176.722 176.519 -0.515 0.000 1.101 96 W CA -0.119 56.964 57.345 -0.436 0.000 1.436 96 W CB 0.752 29.784 29.460 -0.712 0.000 0.883 96 W HN 0.580 nan 8.180 nan 0.000 0.646 97 H N -0.285 118.914 119.070 0.215 0.000 2.471 97 H HA 0.190 4.741 4.556 -0.009 0.000 0.234 97 H C -0.301 175.075 175.328 0.079 0.000 1.388 97 H CA -0.456 55.674 56.048 0.136 0.000 1.198 97 H CB -0.237 29.593 29.762 0.114 0.000 1.714 97 H HN -0.199 nan 8.280 nan 0.000 0.536 98 N N 2.352 121.129 118.700 0.127 0.000 2.442 98 N HA 0.020 4.755 4.740 -0.009 0.000 0.265 98 N C -1.549 174.022 175.510 0.101 0.000 1.138 98 N CA -1.424 51.688 53.050 0.102 0.000 0.956 98 N CB 1.401 39.948 38.487 0.100 0.000 1.067 98 N HN 0.228 nan 8.380 nan 0.000 0.474 99 P HA -0.062 nan 4.420 nan 0.000 0.220 99 P C 0.730 178.074 177.300 0.074 0.000 1.148 99 P CA 1.133 64.277 63.100 0.073 0.000 0.803 99 P CB 0.358 32.091 31.700 0.054 0.000 0.782 100 Q N -1.264 118.588 119.800 0.087 0.000 2.364 100 Q HA -0.115 4.220 4.340 -0.009 0.000 0.209 100 Q C 0.573 176.618 176.000 0.076 0.000 0.977 100 Q CA 0.530 56.385 55.803 0.086 0.000 0.885 100 Q CB -0.182 28.619 28.738 0.107 0.000 0.941 100 Q HN 0.217 nan 8.270 nan 0.000 0.464 105 R N -0.953 119.586 120.500 0.064 0.000 2.867 105 R HA 0.694 5.029 4.340 -0.009 0.000 0.268 105 R C -0.214 176.061 176.300 -0.042 0.000 1.014 105 R CA -0.491 55.634 56.100 0.042 0.000 0.946 105 R CB 1.786 32.089 30.300 0.006 0.000 1.208 105 R HN 0.723 nan 8.270 nan 0.000 0.477 106 G N 1.797 110.496 108.800 -0.168 0.000 2.444 106 G HA2 0.106 4.061 3.960 -0.009 0.000 0.303 106 G HA3 0.106 4.061 3.960 -0.009 0.000 0.303 106 G C -0.611 173.956 174.900 -0.555 0.000 1.032 106 G CA -0.108 44.515 45.100 -0.796 0.000 1.137 106 G HN 0.564 nan 8.290 nan 0.000 0.430 107 E N 2.171 122.115 120.200 -0.426 0.000 2.191 107 E HA 0.395 4.739 4.350 -0.009 0.000 0.278 107 E C -0.642 175.825 176.600 -0.223 0.000 0.972 107 E CA -0.625 55.635 56.400 -0.233 0.000 0.804 107 E CB 1.750 31.384 29.700 -0.110 0.000 1.110 107 E HN 0.172 nan 8.360 nan 0.000 0.394 108 V N 4.024 123.850 119.914 -0.146 0.000 2.407 108 V HA 0.326 4.441 4.120 -0.009 0.000 0.278 108 V C 0.136 176.203 176.094 -0.045 0.000 1.037 108 V CA -0.207 62.037 62.300 -0.093 0.000 0.900 108 V CB 1.139 32.919 31.823 -0.073 0.000 0.983 108 V HN 0.847 nan 8.190 nan 0.000 0.459 109 T N 1.789 116.343 114.554 -0.000 0.000 2.903 109 T HA 0.561 4.906 4.350 -0.009 0.000 0.299 109 T C -0.764 173.955 174.700 0.032 0.000 1.093 109 T CA -1.011 61.102 62.100 0.021 0.000 1.002 109 T CB 1.959 70.901 68.868 0.123 0.000 1.127 109 T HN 0.495 nan 8.240 nan 0.000 0.488 110 K N 0.768 121.159 120.400 -0.015 0.000 2.218 110 K HA 0.679 4.994 4.320 -0.009 0.000 0.276 110 K C -1.058 175.651 176.600 0.181 0.000 1.022 110 K CA -0.645 55.594 56.287 -0.081 0.000 0.946 110 K CB 1.044 33.315 32.500 -0.383 0.000 1.000 110 K HN 0.544 nan 8.250 nan 0.000 0.468 111 V N 2.149 122.057 119.914 -0.011 0.000 3.114 111 V HA 0.879 4.994 4.120 -0.009 0.000 0.308 111 V C -0.858 175.183 176.094 -0.089 0.000 1.168 111 V CA -0.076 62.265 62.300 0.069 0.000 1.015 111 V CB 2.156 33.852 31.823 -0.212 0.000 1.050 111 V HN 0.976 nan 8.190 nan 0.000 0.433 112 G N 2.078 110.914 108.800 0.060 0.000 2.623 112 G HA2 0.667 4.622 3.960 -0.009 0.000 0.290 112 G HA3 0.667 4.622 3.960 -0.009 0.000 0.290 112 G C -2.524 172.369 174.900 -0.012 0.000 1.437 112 G CA -0.463 44.728 45.100 0.152 0.000 0.798 112 G HN 0.614 nan 8.290 nan 0.000 0.488 113 Y N -0.409 120.045 120.300 0.257 0.000 2.545 113 Y HA 0.808 5.354 4.550 -0.008 0.000 0.348 113 Y C 0.596 176.650 175.900 0.256 0.000 1.002 113 Y CA -0.732 57.521 58.100 0.255 0.000 1.039 113 Y CB 2.769 41.433 38.460 0.341 0.000 1.271 113 Y HN 0.941 nan 8.280 nan 0.000 0.467 114 R N 0.795 121.499 120.500 0.340 0.000 2.747 114 R HA 0.704 5.039 4.340 -0.009 0.000 0.272 114 R C -2.349 174.077 176.300 0.209 0.000 1.032 114 R CA -0.900 55.351 56.100 0.252 0.000 0.896 114 R CB 1.228 31.635 30.300 0.178 0.000 1.253 114 R HN 0.434 nan 8.270 nan 0.000 0.461 115 I N 1.102 121.771 120.570 0.165 0.000 2.406 115 I HA 0.475 4.639 4.170 -0.009 0.000 0.290 115 I C -0.822 175.358 176.117 0.105 0.000 0.999 115 I CA -0.715 60.664 61.300 0.132 0.000 1.124 115 I CB 1.456 39.529 38.000 0.121 0.000 1.289 115 I HN 0.631 nan 8.210 nan 0.000 0.441 116 K N 4.762 125.212 120.400 0.084 0.000 2.535 116 K HA 0.370 4.685 4.320 -0.009 0.000 0.250 116 K C -0.810 175.821 176.600 0.052 0.000 0.948 116 K CA -0.245 56.081 56.287 0.065 0.000 0.796 116 K CB 0.980 33.511 32.500 0.052 0.000 1.216 116 K HN 0.486 nan 8.250 nan 0.000 0.432 117 D N 4.051 124.479 120.400 0.046 0.000 2.708 117 D HA -0.203 4.432 4.640 -0.009 0.000 0.236 117 D C -0.849 175.475 176.300 0.040 0.000 1.146 117 D CA 1.507 55.529 54.000 0.037 0.000 0.662 117 D CB -0.707 40.109 40.800 0.028 0.000 1.059 117 D HN 0.916 nan 8.370 nan 0.000 0.428 118 E N -1.829 118.400 120.200 0.048 0.000 2.476 118 E HA -0.300 4.044 4.350 -0.009 0.000 0.251 118 E C 0.010 176.641 176.600 0.053 0.000 1.130 118 E CA 0.873 57.303 56.400 0.049 0.000 0.736 118 E CB -0.769 28.954 29.700 0.037 0.000 1.298 118 E HN 0.531 nan 8.360 nan 0.000 0.400 119 R N 0.449 120.985 120.500 0.061 0.000 2.599 119 R HA 0.455 4.789 4.340 -0.009 0.000 0.295 119 R C -0.475 175.881 176.300 0.092 0.000 0.963 119 R CA -1.170 54.971 56.100 0.068 0.000 0.883 119 R CB 1.456 31.788 30.300 0.054 0.000 1.171 119 R HN -0.021 nan 8.270 nan 0.000 0.450 120 L N 2.392 123.683 121.223 0.113 0.000 2.410 120 L HA 0.163 4.497 4.340 -0.009 0.000 0.273 120 L C -0.493 176.468 176.870 0.152 0.000 1.144 120 L CA 0.852 55.790 54.840 0.163 0.000 0.863 120 L CB 0.325 42.498 42.059 0.189 0.000 1.140 120 L HN 0.564 nan 8.230 nan 0.000 0.463 121 E N 4.937 125.227 120.200 0.150 0.000 2.222 121 E HA 0.377 4.721 4.350 -0.009 0.000 0.267 121 E C -1.079 175.504 176.600 -0.028 0.000 0.884 121 E CA -0.951 55.486 56.400 0.061 0.000 0.764 121 E CB 2.135 31.852 29.700 0.029 0.000 1.169 121 E HN 0.509 nan 8.360 nan 0.000 0.413 122 R N 2.228 122.623 120.500 -0.176 0.000 2.297 122 R HA 0.381 4.716 4.340 -0.009 0.000 0.308 122 R C -1.109 175.003 176.300 -0.313 0.000 1.029 122 R CA -0.375 55.427 56.100 -0.497 0.000 0.929 122 R CB 0.850 30.850 30.300 -0.500 0.000 1.046 122 R HN 0.243 nan 8.270 nan 0.000 0.461 123 V N 5.162 124.882 119.914 -0.324 0.000 2.459 123 V HA 0.411 4.525 4.120 -0.009 0.000 0.295 123 V C -0.993 174.935 176.094 -0.277 0.000 1.029 123 V CA -0.704 61.391 62.300 -0.341 0.000 0.874 123 V CB 1.353 32.949 31.823 -0.379 0.000 0.985 123 V HN 0.780 nan 8.190 nan 0.000 0.438 124 W N 5.809 126.759 121.300 -0.583 0.000 2.781 124 W HA 0.584 5.239 4.660 -0.008 0.000 0.333 124 W C -1.309 174.945 176.519 -0.441 0.000 1.047 124 W CA -1.685 55.450 57.345 -0.349 0.000 1.236 124 W CB 1.463 30.775 29.460 -0.247 0.000 1.394 124 W HN 0.512 nan 8.180 nan 0.000 0.466 125 W N 7.158 128.129 121.300 -0.547 0.000 2.294 125 W HA 0.259 4.913 4.660 -0.009 0.000 0.314 125 W C 1.031 176.900 176.519 -1.083 0.000 1.044 125 W CA -0.615 56.353 57.345 -0.629 0.000 1.284 125 W CB 1.405 30.661 29.460 -0.341 0.000 1.231 125 W HN 0.438 nan 8.180 nan 0.000 0.419 126 R N 1.347 121.159 120.500 -1.147 0.000 2.093 126 R HA -0.029 4.306 4.340 -0.009 0.000 0.224 126 R C -0.120 175.600 176.300 -0.967 0.000 1.101 126 R CA 1.209 56.416 56.100 -1.488 0.000 0.979 126 R CB 0.111 29.299 30.300 -1.853 0.000 0.877 126 R HN 0.338 nan 8.270 nan 0.000 0.441 127 Y N -0.017 120.142 120.300 -0.234 0.000 2.602 127 Y HA 0.394 4.939 4.550 -0.008 0.000 0.330 127 Y C -2.133 173.716 175.900 -0.084 0.000 1.114 127 Y CA -3.473 54.548 58.100 -0.132 0.000 1.182 127 Y CB 0.313 38.710 38.460 -0.104 0.000 1.305 127 Y HN -0.188 nan 8.280 nan 0.000 0.502 128 P HA 0.028 nan 4.420 nan 0.000 0.271 128 P C -1.041 176.276 177.300 0.027 0.000 1.216 128 P CA -0.159 62.957 63.100 0.026 0.000 0.776 128 P CB 0.515 32.224 31.700 0.016 0.000 0.881 129 D N 1.500 121.891 120.400 -0.015 0.000 2.455 129 D HA 0.187 4.822 4.640 -0.009 0.000 0.241 129 D C 0.114 176.410 176.300 -0.007 0.000 1.138 129 D CA 0.941 54.930 54.000 -0.018 0.000 0.877 129 D CB 0.084 40.841 40.800 -0.072 0.000 1.187 129 D HN 0.217 nan 8.370 nan 0.000 0.451 130 T N 1.891 116.448 114.554 0.004 0.000 2.923 130 T HA 0.260 4.605 4.350 -0.009 0.000 0.311 130 T C -1.793 172.907 174.700 0.000 0.000 1.183 130 T CA -1.074 61.026 62.100 -0.001 0.000 1.020 130 T CB 2.087 70.953 68.868 -0.004 0.000 1.165 130 T HN -0.012 nan 8.240 nan 0.000 0.482 131 P HA -0.220 nan 4.420 nan 0.000 0.219 131 P C 1.378 178.678 177.300 -0.000 0.000 1.153 131 P CA 1.536 64.634 63.100 -0.003 0.000 0.865 131 P CB -0.002 31.695 31.700 -0.006 0.000 0.788 132 A N -1.246 121.572 122.820 -0.003 0.000 1.972 132 A HA 0.230 4.544 4.320 -0.009 0.000 0.219 132 A C 1.444 179.033 177.584 0.008 0.000 1.169 132 A CA 1.707 53.742 52.037 -0.004 0.000 0.635 132 A CB -1.341 17.650 19.000 -0.015 0.000 0.810 132 A HN 0.436 nan 8.150 nan 0.000 0.446 133 G N -1.145 107.667 108.800 0.020 0.000 2.632 133 G HA2 0.053 4.008 3.960 -0.009 0.000 0.224 133 G HA3 0.053 4.008 3.960 -0.009 0.000 0.224 133 G C -0.350 174.584 174.900 0.057 0.000 1.341 133 G CA 0.354 45.481 45.100 0.045 0.000 0.880 133 G HN 1.650 nan 8.290 nan 0.000 0.566 134 Q N -1.690 118.156 119.800 0.078 0.000 2.687 134 Q HA 0.647 4.982 4.340 -0.009 0.000 0.295 134 Q C -0.898 175.119 176.000 0.029 0.000 0.920 134 Q CA -0.643 55.205 55.803 0.075 0.000 0.766 134 Q CB 1.377 30.206 28.738 0.153 0.000 1.467 134 Q HN 0.777 nan 8.270 nan 0.000 0.415 135 E N 0.530 120.736 120.200 0.011 0.000 2.129 135 E HA 0.337 4.682 4.350 -0.009 0.000 0.283 135 E C -0.331 176.176 176.600 -0.155 0.000 1.080 135 E CA -0.189 56.181 56.400 -0.050 0.000 0.867 135 E CB 0.467 30.152 29.700 -0.024 0.000 1.056 135 E HN 0.661 nan 8.360 nan 0.000 0.404 136 G N 2.582 111.225 108.800 -0.263 0.000 2.483 136 G HA2 0.253 4.207 3.960 -0.009 0.000 0.248 136 G HA3 0.253 4.207 3.960 -0.009 0.000 0.248 136 G C -0.358 174.332 174.900 -0.350 0.000 1.248 136 G CA -0.559 44.234 45.100 -0.510 0.000 0.838 136 G HN 0.429 nan 8.290 nan 0.000 0.566 137 V N 2.668 122.370 119.914 -0.354 0.000 2.304 137 V HA 0.172 4.287 4.120 -0.009 0.000 0.269 137 V C 0.143 176.134 176.094 -0.171 0.000 1.036 137 V CA -0.543 61.658 62.300 -0.165 0.000 0.840 137 V CB 1.039 32.862 31.823 0.000 0.000 1.036 137 V HN 0.459 nan 8.190 nan 0.000 0.466 138 V N 4.685 124.508 119.914 -0.152 0.000 2.406 138 V HA 0.399 4.513 4.120 -0.009 0.000 0.272 138 V C 0.451 176.497 176.094 -0.080 0.000 1.043 138 V CA -0.012 62.209 62.300 -0.132 0.000 0.915 138 V CB 1.517 33.273 31.823 -0.112 0.000 0.988 138 V HN 0.890 nan 8.190 nan 0.000 0.466 139 T N 7.951 122.456 114.554 -0.081 0.000 2.864 139 T HA 0.383 4.727 4.350 -0.009 0.000 0.299 139 T C -2.721 171.960 174.700 -0.032 0.000 1.011 139 T CA -1.176 60.893 62.100 -0.052 0.000 0.975 139 T CB 1.822 70.653 68.868 -0.062 0.000 0.962 139 T HN 0.450 nan 8.240 nan 0.000 0.448 140 P HA 0.260 nan 4.420 nan 0.000 0.276 140 P C 0.215 177.536 177.300 0.035 0.000 1.253 140 P CA -0.298 62.814 63.100 0.020 0.000 0.766 140 P CB 1.135 32.848 31.700 0.020 0.000 0.845 141 L N 2.559 123.822 121.223 0.066 0.000 2.286 141 L HA 0.213 4.548 4.340 -0.009 0.000 0.203 141 L C 0.840 177.761 176.870 0.084 0.000 1.068 141 L CA 0.662 55.553 54.840 0.084 0.000 0.811 141 L CB 0.011 42.155 42.059 0.143 0.000 0.989 141 L HN 0.283 nan 8.230 nan 0.000 0.467 142 L N -0.189 121.090 121.223 0.093 0.000 2.438 142 L HA 0.375 4.710 4.340 -0.009 0.000 0.270 142 L C 0.045 176.958 176.870 0.073 0.000 0.972 142 L CA -0.411 54.480 54.840 0.084 0.000 0.831 142 L CB 1.833 43.950 42.059 0.098 0.000 1.273 142 L HN 0.047 nan 8.230 nan 0.000 0.405 143 S N 1.902 117.637 115.700 0.058 0.000 2.655 143 S HA 0.398 4.862 4.470 -0.009 0.000 0.265 143 S C -0.188 174.439 174.600 0.045 0.000 1.240 143 S CA -0.217 58.011 58.200 0.047 0.000 0.986 143 S CB 0.668 63.888 63.200 0.034 0.000 0.985 143 S HN 0.725 nan 8.310 nan 0.000 0.562 144 D N -0.598 119.822 120.400 0.034 0.000 2.686 144 D HA -0.110 4.524 4.640 -0.009 0.000 0.235 144 D C -1.003 175.319 176.300 0.037 0.000 1.160 144 D CA 0.588 54.604 54.000 0.026 0.000 0.645 144 D CB -1.455 39.348 40.800 0.006 0.000 1.039 144 D HN 0.410 nan 8.370 nan 0.000 0.423 145 V N 0.636 120.581 119.914 0.052 0.000 2.334 145 V HA 0.112 4.227 4.120 -0.009 0.000 0.281 145 V C 1.420 177.550 176.094 0.060 0.000 1.016 145 V CA -0.544 61.793 62.300 0.062 0.000 0.832 145 V CB 1.843 33.715 31.823 0.081 0.000 0.999 145 V HN 0.044 nan 8.190 nan 0.000 0.439 146 E N 2.628 122.859 120.200 0.052 0.000 2.016 146 E HA -0.058 4.287 4.350 -0.009 0.000 0.190 146 E C 0.452 177.089 176.600 0.061 0.000 0.985 146 E CA 0.835 57.265 56.400 0.050 0.000 0.802 146 E CB 0.442 30.165 29.700 0.038 0.000 0.762 146 E HN 0.663 nan 8.360 nan 0.000 0.448 147 E N 0.194 120.432 120.200 0.063 0.000 2.288 147 E HA 0.363 4.707 4.350 -0.009 0.000 0.268 147 E C -1.853 174.802 176.600 0.092 0.000 0.885 147 E CA -0.772 55.672 56.400 0.072 0.000 0.767 147 E CB 1.610 31.344 29.700 0.057 0.000 1.220 147 E HN -0.052 nan 8.360 nan 0.000 0.427 148 L N 3.442 124.742 121.223 0.128 0.000 2.329 148 L HA 0.665 5.000 4.340 -0.009 0.000 0.279 148 L C -1.413 175.602 176.870 0.242 0.000 1.014 148 L CA -0.189 54.757 54.840 0.176 0.000 0.814 148 L CB 1.346 43.552 42.059 0.244 0.000 1.257 148 L HN 0.667 nan 8.230 nan 0.000 0.424 149 N N 2.513 121.326 118.700 0.189 0.000 2.264 149 N HA 0.795 5.530 4.740 -0.009 0.000 0.288 149 N C -1.911 173.537 175.510 -0.103 0.000 1.094 149 N CA -0.523 52.650 53.050 0.204 0.000 0.817 149 N CB 2.479 41.017 38.487 0.086 0.000 1.604 149 N HN 0.368 nan 8.380 nan 0.000 0.473 150 V N 1.893 121.544 119.914 -0.439 0.000 2.760 150 V HA 0.588 4.703 4.120 -0.009 0.000 0.309 150 V C -0.733 174.703 176.094 -1.097 0.000 1.077 150 V CA -0.764 60.976 62.300 -0.933 0.000 0.910 150 V CB 1.843 32.873 31.823 -1.322 0.000 1.008 150 V HN 0.599 nan 8.190 nan 0.000 0.424 151 R N 3.422 123.372 120.500 -0.917 0.000 2.740 151 R HA 0.737 5.072 4.340 -0.009 0.000 0.282 151 R C -1.776 174.194 176.300 -0.550 0.000 0.969 151 R CA -0.554 55.155 56.100 -0.651 0.000 0.918 151 R CB 2.265 32.404 30.300 -0.267 0.000 1.175 151 R HN 0.539 nan 8.270 nan 0.000 0.464 152 F N 1.000 121.074 119.950 0.207 0.000 2.467 152 F HA 0.291 4.813 4.527 -0.009 0.000 0.336 152 F C -0.203 175.617 175.800 0.035 0.000 1.123 152 F CA -1.180 56.846 58.000 0.043 0.000 0.964 152 F CB 1.018 39.910 39.000 -0.179 0.000 1.136 152 F HN 0.377 nan 8.300 nan 0.000 0.447 153 Y N 3.688 123.762 120.300 -0.376 0.000 2.359 153 Y HA 0.159 4.705 4.550 -0.006 0.000 0.334 153 Y C 1.064 176.769 175.900 -0.324 0.000 1.058 153 Y CA -0.777 56.865 58.100 -0.763 0.000 1.244 153 Y CB 0.768 38.405 38.460 -1.372 0.000 1.187 153 Y HN 0.681 nan 8.280 nan 0.000 0.510 154 D N 1.866 121.934 120.400 -0.553 0.000 2.349 154 D HA 0.211 4.846 4.640 -0.009 0.000 0.214 154 D C 1.448 177.541 176.300 -0.346 0.000 1.063 154 D CA 0.822 54.708 54.000 -0.190 0.000 0.847 154 D CB 0.419 41.226 40.800 0.012 0.000 0.933 154 D HN 0.807 nan 8.370 nan 0.000 0.513 155 G N 0.579 108.892 108.800 -0.811 0.000 2.799 155 G HA2 -0.262 3.693 3.960 -0.009 0.000 0.200 155 G HA3 -0.262 3.693 3.960 -0.009 0.000 0.200 155 G C 1.237 175.824 174.900 -0.522 0.000 1.206 155 G CA 0.152 44.975 45.100 -0.461 0.000 0.827 155 G HN 0.218 nan 8.290 nan 0.000 0.511 156 K N -0.063 120.026 120.400 -0.518 0.000 2.172 156 K HA 0.307 4.622 4.320 -0.009 0.000 0.203 156 K C 1.046 177.457 176.600 -0.314 0.000 1.040 156 K CA 1.125 57.247 56.287 -0.275 0.000 0.974 156 K CB 0.210 32.624 32.500 -0.143 0.000 0.857 156 K HN 0.464 nan 8.250 nan 0.000 0.464 157 Q N -0.744 118.776 119.800 -0.466 0.000 2.456 157 Q HA 0.235 4.569 4.340 -0.009 0.000 0.284 157 Q C -1.878 173.977 176.000 -0.241 0.000 1.061 157 Q CA -0.565 55.130 55.803 -0.181 0.000 0.799 157 Q CB 1.060 29.800 28.738 0.003 0.000 1.445 157 Q HN 0.057 nan 8.270 nan 0.000 0.411 158 W N 4.089 125.471 121.300 0.137 0.000 2.253 158 W HA 0.425 5.078 4.660 -0.012 0.000 0.322 158 W C 0.311 176.889 176.519 0.098 0.000 1.342 158 W CA -0.208 57.229 57.345 0.153 0.000 1.218 158 W CB 0.248 29.785 29.460 0.128 0.000 1.205 158 W HN 0.538 nan 8.180 nan 0.000 0.551 159 I N 0.024 120.814 120.570 0.366 0.000 3.067 159 I HA 0.513 4.678 4.170 -0.009 0.000 0.312 159 I C 0.649 176.991 176.117 0.375 0.000 1.073 159 I CA -1.022 60.471 61.300 0.320 0.000 1.016 159 I CB 1.842 40.015 38.000 0.288 0.000 1.227 159 I HN 0.315 nan 8.210 nan 0.000 0.456 160 N N 0.525 119.429 118.700 0.341 0.000 2.395 160 N HA 0.070 4.805 4.740 -0.009 0.000 0.175 160 N C -0.031 175.831 175.510 0.587 0.000 1.029 160 N CA 0.888 54.153 53.050 0.359 0.000 0.897 160 N CB 0.323 38.976 38.487 0.277 0.000 0.991 160 N HN 0.632 nan 8.380 nan 0.000 0.441 161 E N -1.609 118.934 120.200 0.572 0.000 2.423 161 E HA 0.198 4.542 4.350 -0.009 0.000 0.269 161 E C -1.166 175.621 176.600 0.312 0.000 0.948 161 E CA -0.642 56.091 56.400 0.555 0.000 0.802 161 E CB 1.685 31.591 29.700 0.345 0.000 1.339 161 E HN 0.127 nan 8.360 nan 0.000 0.445 162 W N 2.423 123.566 121.300 -0.261 0.000 2.538 162 W HA 0.104 4.760 4.660 -0.008 0.000 0.291 162 W C 0.128 176.514 176.519 -0.221 0.000 1.020 162 W CA -0.396 56.686 57.345 -0.438 0.000 1.375 162 W CB 1.155 30.002 29.460 -1.021 0.000 1.247 162 W HN 0.586 nan 8.180 nan 0.000 0.377 163 S N 0.936 116.342 115.700 -0.489 0.000 2.496 163 S HA -0.068 4.396 4.470 -0.009 0.000 0.224 163 S C 0.526 174.834 174.600 -0.487 0.000 0.996 163 S CA 0.230 58.211 58.200 -0.365 0.000 0.927 163 S CB -0.131 62.917 63.200 -0.253 0.000 0.774 163 S HN 0.575 nan 8.310 nan 0.000 0.524 164 N N 1.682 119.839 118.700 -0.906 0.000 2.406 164 N HA 0.033 4.768 4.740 -0.009 0.000 0.265 164 N C -0.231 175.085 175.510 -0.325 0.000 1.203 164 N CA 0.046 52.705 53.050 -0.653 0.000 0.945 164 N CB 0.622 38.614 38.487 -0.826 0.000 1.165 164 N HN 0.327 nan 8.380 nan 0.000 0.485 165 E N 2.948 123.046 120.200 -0.171 0.000 2.474 165 E HA -0.022 4.323 4.350 -0.009 0.000 0.194 165 E C 1.038 177.629 176.600 -0.015 0.000 1.041 165 E CA 0.060 56.419 56.400 -0.068 0.000 0.874 165 E CB 0.330 29.985 29.700 -0.074 0.000 0.914 165 E HN 0.531 nan 8.360 nan 0.000 0.498 166 L N -0.366 120.844 121.223 -0.020 0.000 2.253 166 L HA 0.179 4.514 4.340 -0.009 0.000 0.205 166 L C 0.648 177.547 176.870 0.049 0.000 1.078 166 L CA 1.051 55.894 54.840 0.005 0.000 0.805 166 L CB 0.729 42.777 42.059 -0.017 0.000 0.963 166 L HN -0.017 nan 8.230 nan 0.000 0.459 167 T N -1.235 113.377 114.554 0.097 0.000 2.903 167 T HA 0.478 4.822 4.350 -0.009 0.000 0.299 167 T C -0.663 174.215 174.700 0.297 0.000 1.093 167 T CA -0.659 61.531 62.100 0.151 0.000 1.002 167 T CB 0.792 69.736 68.868 0.126 0.000 1.127 167 T HN -0.078 nan 8.240 nan 0.000 0.488 168 L N 4.468 125.797 121.223 0.178 0.000 2.453 168 L HA 0.452 4.787 4.340 -0.009 0.000 0.261 168 L C -1.652 175.172 176.870 -0.076 0.000 1.179 168 L CA -1.924 52.948 54.840 0.052 0.000 0.813 168 L CB 0.703 42.738 42.059 -0.039 0.000 1.110 168 L HN 0.530 nan 8.230 nan 0.000 0.466 169 P HA 0.081 nan 4.420 nan 0.000 0.277 169 P C -0.162 176.959 177.300 -0.299 0.000 1.240 169 P CA -0.367 62.266 63.100 -0.778 0.000 0.798 169 P CB 1.207 32.098 31.700 -1.348 0.000 0.979 170 A N 2.557 125.279 122.820 -0.164 0.000 1.908 170 A HA 0.155 4.469 4.320 -0.009 0.000 0.218 170 A C 1.149 178.691 177.584 -0.071 0.000 1.181 170 A CA 1.925 53.926 52.037 -0.060 0.000 0.627 170 A CB -0.897 18.119 19.000 0.027 0.000 0.818 170 A HN 0.782 nan 8.150 nan 0.000 0.445 171 A N -1.490 121.264 122.820 -0.110 0.000 2.539 171 A HA 0.705 5.020 4.320 -0.009 0.000 0.296 171 A C -0.922 176.664 177.584 0.003 0.000 1.073 171 A CA -0.501 51.494 52.037 -0.071 0.000 0.700 171 A CB 1.002 19.909 19.000 -0.156 0.000 1.296 171 A HN 0.272 nan 8.150 nan 0.000 0.405 172 I N 1.135 121.767 120.570 0.104 0.000 2.466 172 I HA 0.426 4.591 4.170 -0.009 0.000 0.289 172 I C -0.012 176.110 176.117 0.009 0.000 1.026 172 I CA -0.490 60.848 61.300 0.063 0.000 1.078 172 I CB 2.216 40.190 38.000 -0.044 0.000 1.249 172 I HN 0.540 nan 8.210 nan 0.000 0.429 173 S N 6.063 121.681 115.700 -0.137 0.000 2.520 173 S HA 0.481 4.945 4.470 -0.009 0.000 0.324 173 S C -0.633 173.670 174.600 -0.496 0.000 1.069 173 S CA -0.495 57.452 58.200 -0.423 0.000 1.121 173 S CB 0.588 63.294 63.200 -0.824 0.000 0.971 173 S HN 0.328 nan 8.310 nan 0.000 0.463 174 V N 5.671 125.302 119.914 -0.472 0.000 2.385 174 V HA 0.403 4.518 4.120 -0.009 0.000 0.269 174 V C 0.405 176.310 176.094 -0.315 0.000 1.043 174 V CA -0.463 61.573 62.300 -0.441 0.000 0.906 174 V CB 1.048 32.557 31.823 -0.523 0.000 0.995 174 V HN 0.841 nan 8.190 nan 0.000 0.467 175 E N 5.190 125.239 120.200 -0.251 0.000 2.113 175 E HA 0.517 4.862 4.350 -0.009 0.000 0.273 175 E C -1.344 175.206 176.600 -0.083 0.000 0.924 175 E CA -0.581 55.714 56.400 -0.176 0.000 0.764 175 E CB 1.253 30.846 29.700 -0.179 0.000 1.104 175 E HN 0.614 nan 8.360 nan 0.000 0.406 176 L N 3.645 124.832 121.223 -0.059 0.000 2.296 176 L HA 0.370 4.705 4.340 -0.009 0.000 0.286 176 L C -0.180 176.695 176.870 0.008 0.000 1.023 176 L CA -0.676 54.163 54.840 -0.002 0.000 0.812 176 L CB 1.901 43.968 42.059 0.013 0.000 1.223 176 L HN 0.483 nan 8.230 nan 0.000 0.421 177 T N 4.418 118.988 114.554 0.027 0.000 2.811 177 T HA 0.442 4.787 4.350 -0.009 0.000 0.309 177 T C -0.075 174.652 174.700 0.044 0.000 1.005 177 T CA -0.485 61.633 62.100 0.030 0.000 0.955 177 T CB 0.300 69.184 68.868 0.027 0.000 0.970 177 T HN 0.092 nan 8.240 nan 0.000 0.496 178 L N 3.166 124.423 121.223 0.057 0.000 2.375 178 L HA 0.428 4.762 4.340 -0.009 0.000 0.271 178 L C 1.674 178.563 176.870 0.031 0.000 1.107 178 L CA -0.059 54.819 54.840 0.062 0.000 0.806 178 L CB 0.646 42.775 42.059 0.117 0.000 1.146 178 L HN 0.468 nan 8.230 nan 0.000 0.447 179 K N 0.662 121.065 120.400 0.006 0.000 2.097 179 K HA -0.166 4.148 4.320 -0.009 0.000 0.206 179 K C 1.005 177.570 176.600 -0.058 0.000 1.049 179 K CA 1.713 57.989 56.287 -0.018 0.000 0.933 179 K CB 0.078 32.565 32.500 -0.021 0.000 0.717 179 K HN 0.816 nan 8.250 nan 0.000 0.442 180 D N -0.736 119.591 120.400 -0.121 0.000 2.290 180 D HA -0.129 4.506 4.640 -0.009 0.000 0.224 180 D C 1.509 177.651 176.300 -0.263 0.000 0.967 180 D CA 1.154 54.997 54.000 -0.262 0.000 0.893 180 D CB -0.618 39.900 40.800 -0.469 0.000 1.037 180 D HN 0.170 nan 8.370 nan 0.000 0.477 181 Y N 0.735 121.031 120.300 -0.006 0.000 2.510 181 Y HA 0.383 4.929 4.550 -0.007 0.000 0.273 181 Y C 1.947 177.837 175.900 -0.017 0.000 1.119 181 Y CA 0.248 58.340 58.100 -0.012 0.000 1.286 181 Y CB 0.270 38.721 38.460 -0.015 0.000 1.061 181 Y HN 0.298 nan 8.280 nan 0.000 0.542 182 G N 0.594 109.461 108.800 0.111 0.000 2.498 182 G HA2 -0.265 3.689 3.960 -0.009 0.000 0.245 182 G HA3 -0.265 3.689 3.960 -0.009 0.000 0.245 182 G C -0.451 174.479 174.900 0.050 0.000 1.204 182 G CA -0.601 44.535 45.100 0.060 0.000 0.933 182 G HN 0.140 nan 8.290 nan 0.000 0.574 183 K N 1.272 121.681 120.400 0.016 0.000 2.349 183 K HA 0.492 4.807 4.320 -0.009 0.000 0.288 183 K C 0.449 177.028 176.600 -0.035 0.000 1.058 183 K CA 0.307 56.585 56.287 -0.015 0.000 0.953 183 K CB 0.753 33.229 32.500 -0.039 0.000 0.997 183 K HN 0.700 nan 8.250 nan 0.000 0.477 184 I N -0.809 119.732 120.570 -0.048 0.000 2.498 184 I HA 0.692 4.857 4.170 -0.009 0.000 0.290 184 I C -0.949 175.092 176.117 -0.125 0.000 1.032 184 I CA -0.878 60.370 61.300 -0.086 0.000 1.073 184 I CB 2.133 40.087 38.000 -0.078 0.000 1.251 184 I HN 0.509 nan 8.210 nan 0.000 0.426 185 A N 5.850 128.567 122.820 -0.171 0.000 2.380 185 A HA 0.879 5.193 4.320 -0.009 0.000 0.315 185 A C -0.731 176.690 177.584 -0.271 0.000 1.101 185 A CA -0.895 51.001 52.037 -0.235 0.000 0.771 185 A CB 1.805 20.635 19.000 -0.282 0.000 1.287 185 A HN 0.886 nan 8.150 nan 0.000 0.436 186 R N 0.634 120.925 120.500 -0.348 0.000 2.538 186 R HA 0.541 4.875 4.340 -0.009 0.000 0.292 186 R C -1.278 174.631 176.300 -0.652 0.000 1.008 186 R CA -0.147 55.671 56.100 -0.469 0.000 0.896 186 R CB 1.788 31.811 30.300 -0.463 0.000 1.187 186 R HN 0.733 nan 8.270 nan 0.000 0.440 187 T N 3.809 118.009 114.554 -0.590 0.000 2.837 187 T HA 0.394 4.739 4.350 -0.009 0.000 0.285 187 T C -1.171 173.182 174.700 -0.579 0.000 0.984 187 T CA -0.090 61.739 62.100 -0.453 0.000 1.049 187 T CB 0.573 69.312 68.868 -0.214 0.000 0.947 187 T HN 0.315 nan 8.240 nan 0.000 0.472 188 Y N 1.494 121.746 120.300 -0.080 0.000 2.361 188 Y HA 0.457 5.002 4.550 -0.007 0.000 0.337 188 Y C -0.039 175.846 175.900 -0.026 0.000 0.965 188 Y CA -1.191 56.881 58.100 -0.047 0.000 1.091 188 Y CB 1.120 39.552 38.460 -0.046 0.000 1.182 188 Y HN 0.418 nan 8.280 nan 0.000 0.450 189 L N 3.964 125.267 121.223 0.133 0.000 2.349 189 L HA 0.456 4.790 4.340 -0.009 0.000 0.275 189 L C 0.586 177.500 176.870 0.073 0.000 1.115 189 L CA -0.520 54.359 54.840 0.064 0.000 0.820 189 L CB 1.095 43.173 42.059 0.032 0.000 1.135 189 L HN 0.727 nan 8.230 nan 0.000 0.445 190 T N 0.275 114.847 114.554 0.030 0.000 2.944 190 T HA 0.617 4.961 4.350 -0.009 0.000 0.284 190 T C -2.404 172.309 174.700 0.022 0.000 1.010 190 T CA -1.802 60.309 62.100 0.018 0.000 1.025 190 T CB 1.472 70.322 68.868 -0.029 0.000 1.079 190 T HN 0.278 nan 8.240 nan 0.000 0.516 191 P HA 0.305 nan 4.420 nan 0.000 0.274 191 P C -0.246 177.072 177.300 0.030 0.000 1.237 191 P CA -0.530 62.593 63.100 0.039 0.000 0.793 191 P CB 0.375 32.108 31.700 0.054 0.000 0.977 192 E N 0.570 120.789 120.200 0.031 0.000 2.392 192 E HA 0.489 4.834 4.350 -0.009 0.000 0.259 192 E C 0.670 177.290 176.600 0.034 0.000 1.108 192 E CA 0.144 56.561 56.400 0.029 0.000 0.916 192 E CB 0.118 29.833 29.700 0.025 0.000 0.989 192 E HN 0.779 nan 8.360 nan 0.000 0.432 193 G N 1.675 110.495 108.800 0.034 0.000 2.742 193 G HA2 -0.095 3.859 3.960 -0.009 0.000 0.686 193 G HA3 -0.095 3.859 3.960 -0.009 0.000 0.686 193 G C -0.828 174.097 174.900 0.040 0.000 1.220 193 G CA -0.900 44.221 45.100 0.035 0.000 0.783 193 G HN 0.379 nan 8.290 nan 0.000 0.646 194 N N 0.000 118.722 118.700 0.037 0.000 1.763 194 N HA 0.000 4.735 4.740 -0.009 0.000 0.220 194 N CA 0.000 53.074 53.050 0.040 0.000 0.885 194 N CB 0.000 38.507 38.487 0.033 0.000 1.341 194 N HN 0.000 nan 8.380 nan 0.000 0.667