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 3ko5_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKXXX XXXXXELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI NL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.397 176.300 0.162 0.000 1.140 1 M CA 0.000 55.486 55.300 0.311 0.000 0.988 1 M CB 0.000 32.780 32.600 0.300 0.000 1.302 2 R N 1.281 121.862 120.500 0.135 0.000 2.599 2 R HA 0.936 5.277 4.340 0.002 0.000 0.295 2 R C -1.343 174.938 176.300 -0.033 0.000 0.963 2 R CA -0.966 55.060 56.100 -0.122 0.000 0.883 2 R CB 2.542 32.640 30.300 -0.336 0.000 1.171 2 R HN 0.990 nan 8.270 nan 0.000 0.450 3 V N 3.779 123.621 119.914 -0.119 0.000 2.709 3 V HA 0.426 4.547 4.120 0.002 0.000 0.308 3 V C -1.022 175.096 176.094 0.039 0.000 1.062 3 V CA -0.710 61.605 62.300 0.024 0.000 0.901 3 V CB 2.288 34.158 31.823 0.078 0.000 1.003 3 V HN 0.470 nan 8.190 nan 0.000 0.425 4 V N 8.070 128.102 119.914 0.197 0.000 2.350 4 V HA 0.512 4.633 4.120 0.002 0.000 0.276 4 V C -0.039 176.219 176.094 0.274 0.000 1.028 4 V CA -0.293 62.156 62.300 0.249 0.000 0.860 4 V CB 1.371 33.320 31.823 0.209 0.000 0.990 4 V HN 0.684 nan 8.190 nan 0.000 0.453 5 I N 5.302 125.981 120.570 0.181 0.000 2.354 5 I HA 0.495 4.666 4.170 0.002 0.000 0.292 5 I C -0.151 176.042 176.117 0.127 0.000 0.989 5 I CA -0.403 60.981 61.300 0.141 0.000 1.188 5 I CB 1.521 39.572 38.000 0.085 0.000 1.342 5 I HN 0.533 nan 8.210 nan 0.000 0.457 6 Q N 5.448 125.326 119.800 0.129 0.000 2.337 6 Q HA 0.461 4.802 4.340 0.002 0.000 0.270 6 Q C -0.731 175.289 176.000 0.033 0.000 1.043 6 Q CA -0.915 54.945 55.803 0.095 0.000 0.794 6 Q CB 3.245 32.082 28.738 0.165 0.000 1.281 6 Q HN 0.488 nan 8.270 nan 0.000 0.446 7 R N 1.872 122.352 120.500 -0.033 0.000 2.340 7 R HA 0.424 4.766 4.340 0.002 0.000 0.300 7 R C -0.594 175.696 176.300 -0.017 0.000 1.069 7 R CA -0.191 55.845 56.100 -0.106 0.000 0.984 7 R CB 0.594 30.703 30.300 -0.319 0.000 1.003 7 R HN 0.508 nan 8.270 nan 0.000 0.459 8 V N 1.178 121.123 119.914 0.052 0.000 2.962 8 V HA 0.433 4.554 4.120 0.002 0.000 0.313 8 V C 0.145 176.265 176.094 0.043 0.000 1.099 8 V CA -0.866 61.460 62.300 0.043 0.000 0.971 8 V CB 2.381 34.222 31.823 0.030 0.000 1.028 8 V HN 0.819 nan 8.190 nan 0.000 0.430 9 K N 1.918 122.324 120.400 0.010 0.000 2.356 9 K HA 0.493 4.814 4.320 0.002 0.000 0.195 9 K C 0.669 177.241 176.600 -0.047 0.000 1.037 9 K CA 0.941 57.213 56.287 -0.026 0.000 1.014 9 K CB 0.837 33.331 32.500 -0.009 0.000 0.815 9 K HN 1.134 nan 8.250 nan 0.000 0.507 10 G N 0.269 109.054 108.800 -0.026 0.000 2.579 10 G HA2 0.555 4.516 3.960 0.002 0.000 0.292 10 G HA3 0.555 4.516 3.960 0.002 0.000 0.292 10 G C -1.993 172.898 174.900 -0.016 0.000 1.484 10 G CA -0.435 44.649 45.100 -0.027 0.000 0.813 10 G HN 0.105 nan 8.290 nan 0.000 0.515 11 A N 0.363 123.171 122.820 -0.021 0.000 2.488 11 A HA 0.776 5.097 4.320 0.002 0.000 0.295 11 A C -1.235 176.336 177.584 -0.022 0.000 1.045 11 A CA -0.477 51.547 52.037 -0.021 0.000 0.703 11 A CB 1.082 20.060 19.000 -0.036 0.000 1.271 11 A HN 0.937 nan 8.150 nan 0.000 0.400 12 I N 2.582 123.142 120.570 -0.015 0.000 2.410 12 I HA 0.405 4.576 4.170 0.002 0.000 0.286 12 I C -0.666 175.443 176.117 -0.014 0.000 1.009 12 I CA -0.343 60.949 61.300 -0.013 0.000 1.111 12 I CB 1.779 39.776 38.000 -0.005 0.000 1.262 12 I HN 0.633 nan 8.210 nan 0.000 0.443 13 L N 7.000 128.212 121.223 -0.018 0.000 2.287 13 L HA 0.630 4.971 4.340 0.002 0.000 0.287 13 L C 0.016 176.881 176.870 -0.007 0.000 1.022 13 L CA 0.080 54.907 54.840 -0.022 0.000 0.814 13 L CB 1.097 43.136 42.059 -0.034 0.000 1.217 13 L HN 0.775 nan 8.230 nan 0.000 0.420 14 S N 4.304 120.003 115.700 -0.003 0.000 2.599 14 S HA 0.880 5.351 4.470 0.002 0.000 0.294 14 S C -0.581 174.040 174.600 0.034 0.000 1.094 14 S CA -0.567 57.645 58.200 0.021 0.000 0.931 14 S CB 2.015 65.236 63.200 0.034 0.000 1.093 14 S HN 0.599 nan 8.310 nan 0.000 0.488 15 V N -1.055 118.895 119.914 0.060 0.000 3.126 15 V HA 0.700 4.821 4.120 0.002 0.000 0.314 15 V C -0.198 175.963 176.094 0.113 0.000 1.138 15 V CA -1.487 60.873 62.300 0.100 0.000 1.034 15 V CB 1.313 33.181 31.823 0.075 0.000 1.075 15 V HN 1.027 nan 8.190 nan 0.000 0.442 16 R N 1.026 121.609 120.500 0.138 0.000 2.637 16 R HA 0.599 4.940 4.340 0.002 0.000 0.269 16 R C 0.462 176.791 176.300 0.048 0.000 1.089 16 R CA 0.405 56.554 56.100 0.082 0.000 1.177 16 R CB 0.326 30.653 30.300 0.046 0.000 1.091 16 R HN 1.484 nan 8.270 nan 0.000 0.540 27 L N 1.544 122.787 121.223 0.034 0.000 2.342 27 L HA 0.557 4.898 4.340 0.002 0.000 0.271 27 L C -0.293 176.600 176.870 0.038 0.000 1.008 27 L CA -0.659 54.210 54.840 0.049 0.000 0.818 27 L CB 1.945 44.041 42.059 0.061 0.000 1.296 27 L HN 0.058 nan 8.230 nan 0.000 0.427 28 E N 3.251 123.476 120.200 0.041 0.000 2.185 28 E HA 0.384 4.735 4.350 0.002 0.000 0.261 28 E C -1.037 175.580 176.600 0.028 0.000 0.879 28 E CA -0.680 55.738 56.400 0.031 0.000 0.756 28 E CB 1.394 31.112 29.700 0.030 0.000 1.152 28 E HN 0.487 nan 8.360 nan 0.000 0.416 29 I N 7.031 127.614 120.570 0.021 0.000 2.517 29 I HA 0.024 4.195 4.170 0.002 0.000 0.285 29 I C 1.233 177.358 176.117 0.013 0.000 1.106 29 I CA 0.388 61.697 61.300 0.015 0.000 1.402 29 I CB 0.459 38.465 38.000 0.010 0.000 1.399 29 I HN 0.659 nan 8.210 nan 0.000 0.535 30 I N 0.837 121.414 120.570 0.012 0.000 4.124 30 I HA 0.304 4.476 4.170 0.002 0.000 0.311 30 I C 0.649 176.769 176.117 0.006 0.000 1.259 30 I CA 0.122 61.429 61.300 0.012 0.000 1.315 30 I CB 0.515 38.527 38.000 0.020 0.000 1.223 30 I HN 0.333 nan 8.210 nan 0.000 0.441 31 S N 0.650 116.350 115.700 -0.001 0.000 2.548 31 S HA 0.588 5.059 4.470 0.002 0.000 0.286 31 S C -1.050 173.541 174.600 -0.015 0.000 1.098 31 S CA -0.445 57.749 58.200 -0.009 0.000 0.930 31 S CB 2.472 65.664 63.200 -0.012 0.000 1.070 31 S HN 0.409 nan 8.310 nan 0.000 0.480 32 E N 2.139 122.327 120.200 -0.020 0.000 2.321 32 E HA 0.557 4.909 4.350 0.002 0.000 0.281 32 E C -1.490 175.093 176.600 -0.027 0.000 0.910 32 E CA -0.582 55.805 56.400 -0.022 0.000 0.770 32 E CB 1.142 30.832 29.700 -0.016 0.000 1.225 32 E HN 0.689 nan 8.360 nan 0.000 0.417 33 I N 0.406 120.958 120.570 -0.032 0.000 2.785 33 I HA 0.633 4.804 4.170 0.002 0.000 0.302 33 I C -0.332 175.760 176.117 -0.042 0.000 1.069 33 I CA -0.911 60.368 61.300 -0.035 0.000 1.045 33 I CB 2.031 40.010 38.000 -0.035 0.000 1.236 33 I HN 0.275 nan 8.210 nan 0.000 0.429 34 K N 2.216 122.582 120.400 -0.056 0.000 3.336 34 K HA 0.351 4.672 4.320 0.002 0.000 0.260 34 K C 0.093 176.603 176.600 -0.149 0.000 1.053 34 K CA -0.338 55.898 56.287 -0.085 0.000 1.662 34 K CB -0.028 32.423 32.500 -0.080 0.000 2.392 34 K HN 0.621 nan 8.250 nan 0.000 0.748 35 N N 0.437 118.954 118.700 -0.305 0.000 2.407 35 N HA 0.180 4.921 4.740 0.002 0.000 0.250 35 N C 0.204 175.423 175.510 -0.485 0.000 1.236 35 N CA 1.187 53.895 53.050 -0.570 0.000 0.879 35 N CB 0.859 38.532 38.487 -1.357 0.000 1.088 35 N HN 0.617 nan 8.380 nan 0.000 0.450 36 G N 0.880 109.626 108.800 -0.091 0.000 2.534 36 G HA2 0.143 4.104 3.960 0.002 0.000 0.142 36 G HA3 0.143 4.104 3.960 0.002 0.000 0.142 36 G C -1.803 173.330 174.900 0.389 0.000 1.178 36 G CA -0.733 44.525 45.100 0.262 0.000 1.037 36 G HN 0.387 nan 8.290 nan 0.000 0.474 37 L N 0.717 122.088 121.223 0.246 0.000 2.410 37 L HA 0.677 5.018 4.340 0.002 0.000 0.270 37 L C -0.555 176.328 176.870 0.023 0.000 0.983 37 L CA -0.751 54.175 54.840 0.143 0.000 0.822 37 L CB 2.330 44.490 42.059 0.168 0.000 1.285 37 L HN 0.635 nan 8.230 nan 0.000 0.409 38 I N 2.047 122.604 120.570 -0.023 0.000 2.342 38 I HA 0.350 4.521 4.170 0.002 0.000 0.291 38 I C -0.789 175.227 176.117 -0.168 0.000 1.010 38 I CA -0.010 61.192 61.300 -0.164 0.000 1.308 38 I CB 0.780 38.636 38.000 -0.241 0.000 1.400 38 I HN 0.642 nan 8.210 nan 0.000 0.488 39 C N 7.655 126.812 119.300 -0.239 0.000 2.321 39 C HA 0.421 4.882 4.460 0.002 0.000 0.323 39 C C -0.392 174.506 174.990 -0.152 0.000 1.191 39 C CA -0.705 58.257 59.018 -0.093 0.000 1.455 39 C CB -0.554 27.179 27.740 -0.012 0.000 2.083 39 C HN 0.549 nan 8.230 nan 0.000 0.442 40 F N 3.764 123.746 119.950 0.054 0.000 2.413 40 F HA 0.425 4.953 4.527 0.002 0.000 0.359 40 F C 0.232 176.082 175.800 0.083 0.000 1.122 40 F CA -0.429 57.600 58.000 0.048 0.000 1.160 40 F CB 0.458 39.466 39.000 0.012 0.000 1.146 40 F HN 0.387 nan 8.300 nan 0.000 0.514 41 L N 4.203 125.582 121.223 0.260 0.000 2.298 41 L HA 0.759 5.100 4.340 0.002 0.000 0.284 41 L C -0.068 176.985 176.870 0.305 0.000 1.013 41 L CA -0.219 54.788 54.840 0.278 0.000 0.824 41 L CB 1.132 43.392 42.059 0.334 0.000 1.221 41 L HN 0.536 nan 8.230 nan 0.000 0.418 42 G N 6.125 115.099 108.800 0.290 0.000 2.335 42 G HA2 0.579 4.540 3.960 0.002 0.000 0.316 42 G HA3 0.579 4.540 3.960 0.002 0.000 0.316 42 G C -0.743 174.587 174.900 0.718 0.000 1.129 42 G CA -0.504 44.861 45.100 0.442 0.000 0.899 42 G HN 0.624 nan 8.290 nan 0.000 0.448 43 I N 2.731 123.700 120.570 0.664 0.000 2.321 43 I HA 0.200 4.371 4.170 0.002 0.000 0.291 43 I C 0.479 176.640 176.117 0.073 0.000 0.998 43 I CA -0.829 60.744 61.300 0.454 0.000 1.227 43 I CB 1.179 39.432 38.000 0.422 0.000 1.368 43 I HN 0.459 nan 8.210 nan 0.000 0.466 44 H N 6.413 125.373 119.070 -0.184 0.000 2.551 44 H HA 0.198 4.755 4.556 0.002 0.000 0.358 44 H C 0.672 175.817 175.328 -0.305 0.000 1.151 44 H CA 0.118 55.804 56.048 -0.603 0.000 1.374 44 H CB 1.394 30.931 29.762 -0.375 0.000 1.473 44 H HN 0.602 nan 8.280 nan 0.000 0.574 45 K N 1.812 121.840 120.400 -0.619 0.000 2.089 45 K HA -0.163 4.158 4.320 0.002 0.000 0.210 45 K C 0.674 177.246 176.600 -0.047 0.000 1.048 45 K CA 1.598 57.712 56.287 -0.290 0.000 0.926 45 K CB 0.151 32.463 32.500 -0.314 0.000 0.714 45 K HN 0.523 nan 8.250 nan 0.000 0.448 46 N N 1.308 120.153 118.700 0.243 0.000 2.273 46 N HA 0.029 4.770 4.740 0.002 0.000 0.231 46 N C -0.855 174.745 175.510 0.150 0.000 1.134 46 N CA 0.121 53.287 53.050 0.194 0.000 0.856 46 N CB 0.453 39.080 38.487 0.235 0.000 1.068 46 N HN 0.085 nan 8.380 nan 0.000 0.510 47 D N 1.421 121.879 120.400 0.097 0.000 2.383 47 D HA 0.039 4.680 4.640 0.002 0.000 0.252 47 D C 0.969 177.277 176.300 0.014 0.000 1.166 47 D CA 0.470 54.510 54.000 0.067 0.000 0.879 47 D CB 1.147 41.935 40.800 -0.020 0.000 1.164 47 D HN 0.232 nan 8.370 nan 0.000 0.462 48 T N -0.868 113.786 114.554 0.167 0.000 2.884 48 T HA 0.129 4.480 4.350 0.002 0.000 0.277 48 T C 1.259 176.265 174.700 0.510 0.000 0.976 48 T CA -0.928 61.331 62.100 0.266 0.000 0.956 48 T CB 0.962 69.937 68.868 0.178 0.000 1.113 48 T HN 0.560 nan 8.240 nan 0.000 0.554 49 W N 0.431 121.902 121.300 0.286 0.000 2.425 49 W HA -0.082 4.579 4.660 0.002 0.000 0.277 49 W C 1.512 178.119 176.519 0.146 0.000 1.231 49 W CA 0.892 58.373 57.345 0.226 0.000 1.248 49 W CB 0.057 29.589 29.460 0.121 0.000 1.117 49 W HN 0.730 nan 8.180 nan 0.000 0.568 50 E N 0.529 120.801 120.200 0.120 0.000 2.204 50 E HA -0.196 4.155 4.350 0.002 0.000 0.195 50 E C 1.543 178.139 176.600 -0.008 0.000 0.990 50 E CA 1.320 57.719 56.400 -0.002 0.000 0.821 50 E CB -0.419 29.310 29.700 0.048 0.000 0.750 50 E HN 0.465 nan 8.360 nan 0.000 0.477 51 D N 0.448 120.896 120.400 0.080 0.000 2.103 51 D HA -0.082 4.559 4.640 0.002 0.000 0.199 51 D C 1.892 178.245 176.300 0.089 0.000 0.978 51 D CA 1.162 55.239 54.000 0.129 0.000 0.829 51 D CB 0.042 40.983 40.800 0.235 0.000 0.981 51 D HN 0.100 nan 8.370 nan 0.000 0.464 52 A N 1.411 124.237 122.820 0.010 0.000 1.877 52 A HA -0.136 4.185 4.320 0.002 0.000 0.216 52 A C 2.418 179.697 177.584 -0.510 0.000 1.186 52 A CA 0.911 52.783 52.037 -0.276 0.000 0.620 52 A CB -0.879 17.724 19.000 -0.663 0.000 0.822 52 A HN 0.162 nan 8.150 nan 0.000 0.443 53 L N -2.225 118.584 121.223 -0.690 0.000 2.079 53 L HA -0.216 4.125 4.340 0.002 0.000 0.210 53 L C 2.600 179.300 176.870 -0.284 0.000 1.081 53 L CA 1.872 56.363 54.840 -0.582 0.000 0.752 53 L CB -0.572 41.165 42.059 -0.536 0.000 0.896 53 L HN 0.623 nan 8.230 nan 0.000 0.433 54 Y N 0.420 120.573 120.300 -0.246 0.000 2.200 54 Y HA -0.251 4.300 4.550 0.002 0.000 0.290 54 Y C 2.514 178.334 175.900 -0.133 0.000 1.137 54 Y CA 1.352 59.362 58.100 -0.149 0.000 1.163 54 Y CB 0.114 38.521 38.460 -0.089 0.000 0.988 54 Y HN -0.033 nan 8.280 nan 0.000 0.518 55 I N 0.377 120.950 120.570 0.006 0.000 2.127 55 I HA -0.345 3.826 4.170 0.002 0.000 0.241 55 I C 2.427 178.456 176.117 -0.147 0.000 1.075 55 I CA 1.742 63.026 61.300 -0.025 0.000 1.334 55 I CB -1.339 36.697 38.000 0.060 0.000 1.040 55 I HN 0.320 nan 8.210 nan 0.000 0.405 56 I N 0.347 120.709 120.570 -0.346 0.000 2.151 56 I HA -0.346 3.825 4.170 0.002 0.000 0.243 56 I C 2.853 178.749 176.117 -0.370 0.000 1.080 56 I CA 1.520 62.426 61.300 -0.656 0.000 1.339 56 I CB -0.431 36.998 38.000 -0.952 0.000 1.039 56 I HN 0.203 nan 8.210 nan 0.000 0.409 57 R N 1.014 121.317 120.500 -0.329 0.000 2.083 57 R HA -0.186 4.155 4.340 0.002 0.000 0.237 57 R C 2.298 178.458 176.300 -0.234 0.000 1.137 57 R CA 1.430 57.370 56.100 -0.267 0.000 0.951 57 R CB 0.010 30.134 30.300 -0.294 0.000 0.851 57 R HN 0.112 nan 8.270 nan 0.000 0.434 58 K N 0.083 120.303 120.400 -0.300 0.000 2.057 58 K HA -0.088 4.233 4.320 0.002 0.000 0.206 58 K C 2.183 178.745 176.600 -0.063 0.000 1.050 58 K CA 1.245 57.397 56.287 -0.225 0.000 0.935 58 K CB -0.600 31.723 32.500 -0.296 0.000 0.715 58 K HN 0.303 nan 8.250 nan 0.000 0.439 59 C N 0.930 120.238 119.300 0.012 0.000 2.429 59 C HA -0.040 4.421 4.460 0.002 0.000 0.277 59 C C 2.739 177.823 174.990 0.157 0.000 1.262 59 C CA 0.545 59.652 59.018 0.149 0.000 1.733 59 C CB -0.871 27.082 27.740 0.356 0.000 2.010 59 C HN 0.361 nan 8.230 nan 0.000 0.483 60 L N 0.422 121.709 121.223 0.107 0.000 2.341 60 L HA 0.003 4.345 4.340 0.002 0.000 0.214 60 L C 2.001 178.855 176.870 -0.027 0.000 1.115 60 L CA 1.090 55.950 54.840 0.033 0.000 0.820 60 L CB -0.441 41.612 42.059 -0.010 0.000 0.944 60 L HN 0.494 nan 8.230 nan 0.000 0.452 61 N N -0.785 117.902 118.700 -0.022 0.000 2.257 61 N HA 0.181 4.922 4.740 0.002 0.000 0.200 61 N C 0.470 175.991 175.510 0.017 0.000 1.163 61 N CA -0.113 52.922 53.050 -0.025 0.000 0.891 61 N CB 1.042 39.492 38.487 -0.062 0.000 1.067 61 N HN 0.161 nan 8.380 nan 0.000 0.497 62 L N 2.348 123.589 121.223 0.030 0.000 2.559 62 L HA 0.015 4.356 4.340 0.002 0.000 0.274 62 L C 0.412 177.368 176.870 0.142 0.000 1.205 62 L CA 0.372 55.245 54.840 0.056 0.000 0.907 62 L CB 0.324 42.405 42.059 0.036 0.000 1.153 62 L HN -0.151 nan 8.230 nan 0.000 0.490 63 R N 5.329 125.924 120.500 0.160 0.000 2.593 63 R HA 0.197 4.538 4.340 0.002 0.000 0.282 63 R C 0.386 176.894 176.300 0.346 0.000 1.300 63 R CA -0.070 56.176 56.100 0.243 0.000 1.221 63 R CB 0.165 30.584 30.300 0.198 0.000 1.157 63 R HN 0.625 nan 8.270 nan 0.000 0.555 64 L N 0.820 122.218 121.223 0.292 0.000 2.640 64 L HA 0.263 4.604 4.340 0.002 0.000 0.230 64 L C 0.097 176.804 176.870 -0.271 0.000 1.123 64 L CA -0.085 54.822 54.840 0.110 0.000 0.900 64 L CB 0.186 42.117 42.059 -0.213 0.000 1.146 64 L HN 0.430 nan 8.230 nan 0.000 0.484 65 W N 0.695 122.017 121.300 0.037 0.000 2.666 65 W HA 0.336 4.997 4.660 0.002 0.000 0.334 65 W C -0.394 176.041 176.519 -0.140 0.000 1.051 65 W CA -0.910 56.394 57.345 -0.068 0.000 1.224 65 W CB 1.536 31.007 29.460 0.018 0.000 1.405 65 W HN -0.072 nan 8.180 nan 0.000 0.513 66 N N 2.653 121.339 118.700 -0.023 0.000 2.529 66 N HA 0.082 4.823 4.740 0.002 0.000 0.278 66 N C -0.338 175.185 175.510 0.022 0.000 1.146 66 N CA 0.017 53.023 53.050 -0.073 0.000 0.980 66 N CB 0.865 39.250 38.487 -0.171 0.000 1.124 66 N HN 0.296 nan 8.380 nan 0.000 0.458 67 N N 0.424 119.128 118.700 0.006 0.000 2.399 67 N HA 0.152 4.893 4.740 0.002 0.000 0.284 67 N C -1.175 174.331 175.510 -0.005 0.000 1.025 67 N CA -0.232 52.820 53.050 0.003 0.000 0.885 67 N CB 0.895 39.382 38.487 -0.001 0.000 1.339 67 N HN 0.628 nan 8.380 nan 0.000 0.487 68 D N 2.746 123.142 120.400 -0.007 0.000 7.932 68 D HA -0.203 4.438 4.640 0.002 0.000 0.126 68 D C 0.705 177.001 176.300 -0.006 0.000 1.199 68 D CA 1.613 55.608 54.000 -0.007 0.000 0.846 68 D CB -1.276 39.520 40.800 -0.007 0.000 1.666 68 D HN 0.935 nan 8.370 nan 0.000 0.958 69 N N -1.411 117.284 118.700 -0.008 0.000 2.920 69 N HA -0.174 4.567 4.740 0.002 0.000 0.199 69 N C -0.199 175.312 175.510 0.001 0.000 0.997 69 N CA 1.617 54.665 53.050 -0.003 0.000 1.034 69 N CB -0.654 37.834 38.487 0.001 0.000 0.977 69 N HN 0.820 nan 8.380 nan 0.000 0.579 70 K N 1.057 121.457 120.400 0.000 0.000 2.244 70 K HA 0.510 4.831 4.320 0.002 0.000 0.260 70 K C -0.234 176.360 176.600 -0.009 0.000 0.951 70 K CA -0.439 55.855 56.287 0.012 0.000 0.826 70 K CB 1.904 34.419 32.500 0.024 0.000 1.108 70 K HN 0.182 nan 8.250 nan 0.000 0.433 71 T N -1.373 113.180 114.554 -0.002 0.000 2.929 71 T HA 0.297 4.649 4.350 0.002 0.000 0.284 71 T C -0.316 174.405 174.700 0.035 0.000 1.014 71 T CA -0.666 61.371 62.100 -0.105 0.000 1.051 71 T CB 0.170 68.963 68.868 -0.125 0.000 1.028 71 T HN 0.773 nan 8.240 nan 0.000 0.485 72 W N 1.102 122.424 121.300 0.035 0.000 6.486 72 W HA -0.147 4.514 4.660 0.001 0.000 0.411 72 W C 0.391 176.937 176.519 0.046 0.000 1.595 72 W CA 0.760 58.123 57.345 0.030 0.000 1.075 72 W CB -1.755 27.710 29.460 0.007 0.000 2.798 72 W HN 0.957 nan 8.180 nan 0.000 1.534 73 D N -0.146 120.363 120.400 0.182 0.000 2.514 73 D HA 0.038 4.679 4.640 0.002 0.000 0.249 73 D C 0.812 177.184 176.300 0.121 0.000 1.036 73 D CA 0.918 54.995 54.000 0.128 0.000 0.911 73 D CB 0.427 41.270 40.800 0.073 0.000 1.145 73 D HN -0.190 nan 8.370 nan 0.000 0.495 74 K N 1.397 121.892 120.400 0.159 0.000 2.221 74 K HA 0.347 4.668 4.320 0.002 0.000 0.258 74 K C -0.257 176.495 176.600 0.254 0.000 0.944 74 K CA -0.685 55.679 56.287 0.128 0.000 0.823 74 K CB 1.726 34.247 32.500 0.036 0.000 1.113 74 K HN 0.193 nan 8.250 nan 0.000 0.431 75 N N -0.971 117.814 118.700 0.141 0.000 2.476 75 N HA 0.078 4.820 4.740 0.002 0.000 0.287 75 N C 1.128 176.671 175.510 0.055 0.000 1.262 75 N CA -0.611 52.560 53.050 0.202 0.000 0.980 75 N CB -0.040 38.498 38.487 0.085 0.000 1.163 75 N HN 0.161 nan 8.380 nan 0.000 0.592 76 V N -2.312 117.676 119.914 0.122 0.000 2.407 76 V HA -0.196 3.925 4.120 0.002 0.000 0.248 76 V C 1.832 177.775 176.094 -0.251 0.000 1.055 76 V CA 1.500 63.770 62.300 -0.050 0.000 1.049 76 V CB -1.076 30.833 31.823 0.143 0.000 0.662 76 V HN 0.594 nan 8.190 nan 0.000 0.455 77 K N 0.341 120.512 120.400 -0.382 0.000 2.062 77 K HA -0.116 4.205 4.320 0.002 0.000 0.205 77 K C 1.975 178.429 176.600 -0.244 0.000 1.051 77 K CA 1.554 57.536 56.287 -0.508 0.000 0.941 77 K CB -0.439 31.692 32.500 -0.615 0.000 0.719 77 K HN 0.404 nan 8.250 nan 0.000 0.440 78 D N 1.117 121.382 120.400 -0.226 0.000 2.190 78 D HA -0.150 4.492 4.640 0.002 0.000 0.200 78 D C 1.474 177.600 176.300 -0.290 0.000 0.992 78 D CA 1.180 55.062 54.000 -0.198 0.000 0.854 78 D CB -0.005 40.704 40.800 -0.151 0.000 0.936 78 D HN 0.149 nan 8.370 nan 0.000 0.462 79 L N -0.207 120.719 121.223 -0.495 0.000 2.667 79 L HA 0.170 4.511 4.340 0.002 0.000 0.232 79 L C 0.587 177.062 176.870 -0.657 0.000 1.138 79 L CA -0.108 54.256 54.840 -0.793 0.000 0.921 79 L CB -0.185 40.917 42.059 -1.595 0.000 1.180 79 L HN 0.021 nan 8.230 nan 0.000 0.487 80 N N 0.014 118.545 118.700 -0.282 0.000 2.735 80 N HA -0.234 4.507 4.740 0.002 0.000 0.248 80 N C -0.512 175.067 175.510 0.114 0.000 1.083 80 N CA 0.126 53.173 53.050 -0.006 0.000 0.703 80 N CB -0.375 38.100 38.487 -0.019 0.000 1.005 80 N HN 0.185 nan 8.380 nan 0.000 0.550 81 Y N 0.838 121.122 120.300 -0.025 0.000 2.344 81 Y HA 0.415 4.966 4.550 0.002 0.000 0.330 81 Y C 1.181 177.139 175.900 0.097 0.000 1.330 81 Y CA -0.459 57.606 58.100 -0.059 0.000 1.479 81 Y CB 0.522 38.817 38.460 -0.276 0.000 1.428 81 Y HN 0.057 nan 8.280 nan 0.000 0.544 82 E N 0.169 120.503 120.200 0.222 0.000 2.249 82 E HA 0.644 4.995 4.350 0.002 0.000 0.263 82 E C -1.635 175.041 176.600 0.127 0.000 0.950 82 E CA -0.879 55.605 56.400 0.140 0.000 0.827 82 E CB 1.877 31.599 29.700 0.036 0.000 1.220 82 E HN 0.218 nan 8.360 nan 0.000 0.411 83 L N 1.590 122.845 121.223 0.054 0.000 2.410 83 L HA 0.361 4.702 4.340 0.002 0.000 0.270 83 L C -1.365 175.438 176.870 -0.112 0.000 0.983 83 L CA -0.609 54.215 54.840 -0.027 0.000 0.822 83 L CB 1.520 43.522 42.059 -0.095 0.000 1.285 83 L HN 0.329 nan 8.230 nan 0.000 0.409 84 L N 4.989 126.137 121.223 -0.124 0.000 2.276 84 L HA 0.598 4.939 4.340 0.002 0.000 0.286 84 L C -0.883 175.867 176.870 -0.199 0.000 1.024 84 L CA -0.158 54.592 54.840 -0.149 0.000 0.826 84 L CB 0.698 42.674 42.059 -0.138 0.000 1.211 84 L HN 0.311 nan 8.230 nan 0.000 0.422 85 I N 6.674 127.140 120.570 -0.173 0.000 2.321 85 I HA 0.387 4.558 4.170 0.002 0.000 0.291 85 I C -0.392 175.760 176.117 0.059 0.000 0.998 85 I CA -0.575 60.659 61.300 -0.110 0.000 1.227 85 I CB 1.337 39.223 38.000 -0.191 0.000 1.368 85 I HN 0.231 nan 8.210 nan 0.000 0.466 86 V N 4.865 124.782 119.914 0.005 0.000 2.443 86 V HA 0.226 4.347 4.120 0.002 0.000 0.293 86 V C 0.472 176.610 176.094 0.073 0.000 1.021 86 V CA -0.679 61.615 62.300 -0.010 0.000 0.848 86 V CB 1.854 33.548 31.823 -0.215 0.000 0.998 86 V HN 0.854 nan 8.190 nan 0.000 0.424 87 S N 3.772 119.475 115.700 0.005 0.000 2.525 87 S HA 0.176 4.647 4.470 0.002 0.000 0.285 87 S C -0.079 174.516 174.600 -0.009 0.000 1.283 87 S CA 0.143 58.338 58.200 -0.008 0.000 1.072 87 S CB 0.272 63.295 63.200 -0.294 0.000 0.867 87 S HN 0.776 nan 8.310 nan 0.000 0.492 88 Q N 4.805 124.661 119.800 0.094 0.000 3.244 88 Q HA 0.303 4.645 4.340 0.002 0.000 0.249 88 Q C 0.186 176.195 176.000 0.015 0.000 0.951 88 Q CA -0.535 55.273 55.803 0.008 0.000 0.740 88 Q CB -0.106 28.702 28.738 0.116 0.000 1.334 88 Q HN 0.791 nan 8.270 nan 0.000 0.448 89 F N 0.058 120.030 119.950 0.037 0.000 2.333 89 F HA -0.027 4.500 4.527 0.001 0.000 0.300 89 F C 1.590 177.491 175.800 0.169 0.000 1.083 89 F CA 1.363 59.440 58.000 0.129 0.000 1.395 89 F CB -0.793 38.198 39.000 -0.015 0.000 1.056 89 F HN 0.381 nan 8.300 nan 0.000 0.529 90 T N -1.334 112.802 114.554 -0.697 0.000 3.051 90 T HA -0.057 4.294 4.350 0.002 0.000 0.269 90 T C 1.763 176.494 174.700 0.052 0.000 1.127 90 T CA 1.090 63.006 62.100 -0.306 0.000 1.107 90 T CB -0.943 67.634 68.868 -0.485 0.000 0.898 90 T HN 0.529 nan 8.240 nan 0.000 0.517 91 L N -0.829 120.374 121.223 -0.032 0.000 2.265 91 L HA 0.117 4.458 4.340 0.002 0.000 0.215 91 L C 1.356 178.089 176.870 -0.228 0.000 1.117 91 L CA 1.006 55.767 54.840 -0.131 0.000 0.782 91 L CB -0.447 41.496 42.059 -0.194 0.000 0.914 91 L HN 0.277 nan 8.230 nan 0.000 0.441 92 F N -0.251 119.832 119.950 0.221 0.000 2.645 92 F HA 0.220 4.748 4.527 0.001 0.000 0.300 92 F C 1.674 177.608 175.800 0.222 0.000 1.115 92 F CA -0.587 57.546 58.000 0.222 0.000 1.355 92 F CB -0.447 38.687 39.000 0.223 0.000 1.026 92 F HN -0.119 nan 8.300 nan 0.000 0.536 93 G N 1.737 110.739 108.800 0.337 0.000 2.327 93 G HA2 -0.114 3.847 3.960 0.002 0.000 0.278 93 G HA3 -0.114 3.847 3.960 0.002 0.000 0.278 93 G C -0.033 174.822 174.900 -0.075 0.000 1.145 93 G CA -0.268 44.828 45.100 -0.006 0.000 1.097 93 G HN 0.160 nan 8.290 nan 0.000 0.430 94 N N 1.680 120.309 118.700 -0.120 0.000 2.422 94 N HA 0.161 4.902 4.740 0.002 0.000 0.264 94 N C 0.982 176.425 175.510 -0.112 0.000 1.063 94 N CA 0.081 53.093 53.050 -0.063 0.000 0.959 94 N CB 1.244 39.726 38.487 -0.008 0.000 1.087 94 N HN 0.427 nan 8.380 nan 0.000 0.483 95 T N 0.001 114.509 114.554 -0.077 0.000 3.231 95 T HA 0.242 4.593 4.350 0.002 0.000 0.292 95 T C 1.081 175.751 174.700 -0.051 0.000 1.001 95 T CA -0.280 61.775 62.100 -0.075 0.000 0.920 95 T CB 0.141 68.966 68.868 -0.071 0.000 1.140 95 T HN 0.374 nan 8.240 nan 0.000 0.525 96 K N 1.266 121.642 120.400 -0.040 0.000 2.097 96 K HA 0.015 4.336 4.320 0.002 0.000 0.205 96 K C 1.849 178.432 176.600 -0.028 0.000 1.050 96 K CA 1.159 57.429 56.287 -0.029 0.000 0.938 96 K CB 0.045 32.534 32.500 -0.019 0.000 0.718 96 K HN 0.206 nan 8.250 nan 0.000 0.442 97 K N -0.249 120.131 120.400 -0.033 0.000 2.021 97 K HA 0.030 4.351 4.320 0.002 0.000 0.205 97 K C 1.169 177.752 176.600 -0.028 0.000 1.047 97 K CA 1.074 57.343 56.287 -0.030 0.000 0.943 97 K CB 0.049 32.529 32.500 -0.033 0.000 0.725 97 K HN 0.216 nan 8.250 nan 0.000 0.439 98 G N -1.256 107.524 108.800 -0.034 0.000 2.911 98 G HA2 0.133 4.094 3.960 0.002 0.000 0.299 98 G HA3 0.133 4.094 3.960 0.002 0.000 0.299 98 G C -0.447 174.433 174.900 -0.033 0.000 1.283 98 G CA -0.525 44.557 45.100 -0.029 0.000 0.805 98 G HN -0.055 nan 8.290 nan 0.000 0.548 99 N N -0.501 118.184 118.700 -0.024 0.000 2.395 99 N HA 0.019 4.760 4.740 0.002 0.000 0.175 99 N C 0.667 176.165 175.510 -0.020 0.000 1.029 99 N CA 0.350 53.387 53.050 -0.021 0.000 0.897 99 N CB 0.342 38.822 38.487 -0.012 0.000 0.991 99 N HN 0.402 nan 8.380 nan 0.000 0.441 100 K N 2.514 122.904 120.400 -0.018 0.000 2.316 100 K HA 0.198 4.519 4.320 0.002 0.000 0.289 100 K C -2.459 174.099 176.600 -0.069 0.000 1.070 100 K CA -1.442 54.839 56.287 -0.011 0.000 0.928 100 K CB 0.706 33.213 32.500 0.010 0.000 1.039 100 K HN -0.110 nan 8.250 nan 0.000 0.480 101 P HA 0.092 nan 4.420 nan 0.000 0.275 101 P C -1.311 175.613 177.300 -0.626 0.000 1.228 101 P CA -0.340 62.541 63.100 -0.366 0.000 0.786 101 P CB 0.761 32.221 31.700 -0.400 0.000 0.927 102 D N 0.825 120.870 120.400 -0.591 0.000 2.344 102 D HA 0.362 5.003 4.640 0.002 0.000 0.239 102 D C -0.978 175.084 176.300 -0.397 0.000 1.064 102 D CA -0.397 53.389 54.000 -0.356 0.000 0.829 102 D CB 0.306 41.056 40.800 -0.084 0.000 1.129 102 D HN 0.141 nan 8.370 nan 0.000 0.506 103 F N 2.464 122.533 119.950 0.198 0.000 2.963 103 F HA 0.249 4.778 4.527 0.003 0.000 0.321 103 F C 1.504 177.335 175.800 0.053 0.000 1.234 103 F CA -0.488 57.621 58.000 0.182 0.000 1.296 103 F CB 0.199 39.347 39.000 0.246 0.000 0.981 103 F HN 0.559 nan 8.300 nan 0.000 0.507 104 H N -0.353 118.791 119.070 0.124 0.000 2.470 104 H HA 0.111 4.668 4.556 0.002 0.000 0.289 104 H C 1.993 177.290 175.328 -0.052 0.000 1.033 104 H CA 1.173 57.242 56.048 0.036 0.000 1.331 104 H CB 0.471 30.240 29.762 0.011 0.000 1.414 104 H HN 0.375 nan 8.280 nan 0.000 0.545 105 L N 0.694 121.937 121.223 0.032 0.000 2.465 105 L HA 0.058 4.399 4.340 0.002 0.000 0.224 105 L C 1.262 177.738 176.870 -0.656 0.000 1.145 105 L CA -0.200 54.467 54.840 -0.288 0.000 0.834 105 L CB -0.029 41.959 42.059 -0.120 0.000 0.944 105 L HN 0.067 nan 8.230 nan 0.000 0.451 106 A N 0.844 123.473 122.820 -0.318 0.000 2.409 106 A HA 0.135 4.457 4.320 0.002 0.000 0.262 106 A C 0.351 177.790 177.584 -0.241 0.000 1.113 106 A CA -0.238 51.621 52.037 -0.296 0.000 0.790 106 A CB 0.125 19.207 19.000 0.136 0.000 1.046 106 A HN 0.149 nan 8.150 nan 0.000 0.496 107 K N 2.068 122.332 120.400 -0.226 0.000 2.484 107 K HA 0.048 4.369 4.320 0.002 0.000 0.280 107 K C 0.380 176.947 176.600 -0.054 0.000 1.013 107 K CA 0.131 56.339 56.287 -0.131 0.000 1.029 107 K CB 0.312 32.755 32.500 -0.096 0.000 0.902 107 K HN 0.836 nan 8.250 nan 0.000 0.481 108 E N 5.070 125.231 120.200 -0.064 0.000 2.437 108 E HA -0.027 4.324 4.350 0.002 0.000 0.263 108 E C -2.112 174.498 176.600 0.016 0.000 1.030 108 E CA -1.029 55.339 56.400 -0.053 0.000 0.934 108 E CB 0.318 29.985 29.700 -0.055 0.000 0.943 108 E HN 0.368 nan 8.360 nan 0.000 0.444 109 P HA -0.233 nan 4.420 nan 0.000 0.216 109 P C 0.437 177.837 177.300 0.165 0.000 1.154 109 P CA 1.520 64.713 63.100 0.154 0.000 0.865 109 P CB 0.058 31.805 31.700 0.079 0.000 0.789 110 N N -0.362 118.380 118.700 0.070 0.000 2.084 110 N HA -0.146 4.595 4.740 0.002 0.000 0.190 110 N C 1.640 177.165 175.510 0.026 0.000 1.030 110 N CA 1.331 54.403 53.050 0.036 0.000 0.849 110 N CB -0.682 37.816 38.487 0.019 0.000 1.012 110 N HN 0.367 nan 8.380 nan 0.000 0.423 111 E N 0.654 120.877 120.200 0.037 0.000 2.208 111 E HA 0.043 4.394 4.350 0.002 0.000 0.193 111 E C 1.900 178.563 176.600 0.106 0.000 0.988 111 E CA 0.679 57.109 56.400 0.050 0.000 0.828 111 E CB -0.012 29.699 29.700 0.018 0.000 0.763 111 E HN 0.332 nan 8.360 nan 0.000 0.478 112 A N 1.315 124.216 122.820 0.135 0.000 1.930 112 A HA -0.149 4.172 4.320 0.002 0.000 0.217 112 A C 2.155 179.817 177.584 0.130 0.000 1.175 112 A CA 0.886 53.083 52.037 0.266 0.000 0.627 112 A CB -0.444 18.799 19.000 0.406 0.000 0.815 112 A HN 0.234 nan 8.150 nan 0.000 0.443 113 L N -0.524 120.537 121.223 -0.270 0.000 2.017 113 L HA -0.110 4.231 4.340 0.002 0.000 0.208 113 L C 2.118 178.859 176.870 -0.215 0.000 1.073 113 L CA 1.856 56.213 54.840 -0.805 0.000 0.745 113 L CB -0.531 41.090 42.059 -0.730 0.000 0.894 113 L HN 0.291 nan 8.230 nan 0.000 0.432 114 I N -1.239 119.305 120.570 -0.044 0.000 2.252 114 I HA -0.258 3.913 4.170 0.002 0.000 0.245 114 I C 2.208 178.406 176.117 0.135 0.000 1.102 114 I CA 1.331 62.653 61.300 0.036 0.000 1.385 114 I CB -0.558 37.466 38.000 0.041 0.000 1.064 114 I HN 0.267 nan 8.210 nan 0.000 0.414 115 F N -0.243 119.752 119.950 0.074 0.000 2.134 115 F HA -0.290 4.238 4.527 0.002 0.000 0.299 115 F C 2.522 178.464 175.800 0.236 0.000 1.097 115 F CA 1.605 59.708 58.000 0.172 0.000 1.264 115 F CB -0.672 38.450 39.000 0.205 0.000 1.001 115 F HN 0.159 nan 8.300 nan 0.000 0.479 116 Y N 1.344 121.764 120.300 0.200 0.000 2.097 116 Y HA -0.298 4.252 4.550 0.001 0.000 0.282 116 Y C 2.354 178.299 175.900 0.076 0.000 1.152 116 Y CA 2.260 60.452 58.100 0.153 0.000 1.136 116 Y CB -0.897 37.665 38.460 0.169 0.000 0.975 116 Y HN 0.012 nan 8.280 nan 0.000 0.498 117 N N 0.680 119.373 118.700 -0.012 0.000 2.149 117 N HA -0.204 4.537 4.740 0.002 0.000 0.188 117 N C 1.854 177.308 175.510 -0.093 0.000 1.019 117 N CA 1.588 54.581 53.050 -0.095 0.000 0.857 117 N CB -0.433 38.043 38.487 -0.019 0.000 0.997 117 N HN 0.446 nan 8.380 nan 0.000 0.426 118 K N 0.860 121.222 120.400 -0.064 0.000 2.097 118 K HA 0.024 4.345 4.320 0.002 0.000 0.205 118 K C 2.043 178.694 176.600 0.085 0.000 1.050 118 K CA 0.649 56.898 56.287 -0.064 0.000 0.938 118 K CB -0.030 32.362 32.500 -0.180 0.000 0.718 118 K HN 0.083 nan 8.250 nan 0.000 0.442 119 I N 1.239 121.829 120.570 0.032 0.000 2.226 119 I HA -0.294 3.877 4.170 0.002 0.000 0.245 119 I C 1.995 178.169 176.117 0.095 0.000 1.100 119 I CA 0.732 62.045 61.300 0.022 0.000 1.374 119 I CB -0.242 37.732 38.000 -0.043 0.000 1.057 119 I HN 0.174 nan 8.210 nan 0.000 0.413 120 I N 0.609 121.157 120.570 -0.036 0.000 2.226 120 I HA -0.281 3.890 4.170 0.002 0.000 0.245 120 I C 2.125 178.292 176.117 0.084 0.000 1.100 120 I CA 1.673 62.972 61.300 -0.000 0.000 1.374 120 I CB -1.386 36.478 38.000 -0.226 0.000 1.057 120 I HN 0.270 nan 8.210 nan 0.000 0.413 121 D N 0.389 120.814 120.400 0.041 0.000 2.144 121 D HA -0.187 4.454 4.640 0.002 0.000 0.200 121 D C 2.117 178.471 176.300 0.090 0.000 0.978 121 D CA 0.943 54.972 54.000 0.049 0.000 0.833 121 D CB 0.017 40.822 40.800 0.009 0.000 0.961 121 D HN 0.302 nan 8.370 nan 0.000 0.470 122 E N 0.024 120.298 120.200 0.124 0.000 2.106 122 E HA -0.129 4.222 4.350 0.002 0.000 0.192 122 E C 1.819 178.443 176.600 0.041 0.000 0.984 122 E CA 0.653 57.115 56.400 0.105 0.000 0.806 122 E CB -0.386 29.412 29.700 0.162 0.000 0.750 122 E HN 0.126 nan 8.360 nan 0.000 0.458 123 F N 1.141 121.105 119.950 0.025 0.000 2.065 123 F HA -0.172 4.356 4.527 0.002 0.000 0.298 123 F C 2.162 178.003 175.800 0.069 0.000 1.112 123 F CA 1.745 59.766 58.000 0.036 0.000 1.212 123 F CB -0.250 38.758 39.000 0.013 0.000 0.975 123 F HN 0.020 nan 8.300 nan 0.000 0.476 124 K N -0.224 120.320 120.400 0.242 0.000 2.097 124 K HA -0.186 4.135 4.320 0.002 0.000 0.205 124 K C 2.143 178.803 176.600 0.100 0.000 1.050 124 K CA 1.193 57.554 56.287 0.124 0.000 0.938 124 K CB -0.208 32.328 32.500 0.060 0.000 0.718 124 K HN 0.138 nan 8.250 nan 0.000 0.442 125 K N 1.338 121.795 120.400 0.095 0.000 2.057 125 K HA -0.176 4.145 4.320 0.002 0.000 0.207 125 K C 1.987 178.638 176.600 0.086 0.000 1.049 125 K CA 1.467 57.797 56.287 0.073 0.000 0.931 125 K CB 0.130 32.667 32.500 0.063 0.000 0.714 125 K HN 0.182 nan 8.250 nan 0.000 0.440 126 Q N -1.403 118.457 119.800 0.100 0.000 2.311 126 Q HA -0.111 4.230 4.340 0.002 0.000 0.203 126 Q C 0.848 176.957 176.000 0.180 0.000 0.954 126 Q CA 0.839 56.697 55.803 0.092 0.000 0.885 126 Q CB 0.195 28.947 28.738 0.023 0.000 0.963 126 Q HN 0.291 nan 8.270 nan 0.000 0.471 127 Y N -0.210 120.125 120.300 0.058 0.000 2.502 127 Y HA 0.357 4.908 4.550 0.003 0.000 0.106 127 Y C -0.645 175.280 175.900 0.041 0.000 0.968 127 Y CA -0.791 57.343 58.100 0.056 0.000 1.766 127 Y CB 0.307 38.824 38.460 0.095 0.000 1.112 127 Y HN -0.168 nan 8.280 nan 0.000 0.272 128 N N 0.606 119.176 118.700 -0.218 0.000 2.242 128 N HA 0.103 4.844 4.740 0.002 0.000 0.292 128 N C -0.307 175.071 175.510 -0.221 0.000 1.125 128 N CA -0.297 52.572 53.050 -0.300 0.000 0.783 128 N CB 1.841 40.014 38.487 -0.523 0.000 1.558 128 N HN 0.501 nan 8.380 nan 0.000 0.472 129 D N 1.325 121.651 120.400 -0.123 0.000 2.144 129 D HA -0.132 4.509 4.640 0.002 0.000 0.199 129 D C 0.282 176.521 176.300 -0.103 0.000 0.984 129 D CA 1.361 55.312 54.000 -0.081 0.000 0.834 129 D CB 0.343 41.113 40.800 -0.050 0.000 0.955 129 D HN 0.560 nan 8.370 nan 0.000 0.465 130 D N -0.125 120.196 120.400 -0.131 0.000 2.277 130 D HA -0.057 4.584 4.640 0.002 0.000 0.208 130 D C 1.687 177.901 176.300 -0.142 0.000 0.962 130 D CA 0.540 54.470 54.000 -0.116 0.000 0.865 130 D CB 0.112 40.851 40.800 -0.102 0.000 0.939 130 D HN 0.139 nan 8.370 nan 0.000 0.510 131 K N 0.077 120.334 120.400 -0.239 0.000 2.393 131 K HA 0.127 4.448 4.320 0.002 0.000 0.193 131 K C 0.299 176.819 176.600 -0.133 0.000 1.026 131 K CA 0.030 56.167 56.287 -0.251 0.000 1.064 131 K CB 1.289 33.406 32.500 -0.638 0.000 0.833 131 K HN 0.132 nan 8.250 nan 0.000 0.521 132 I N 2.608 123.106 120.570 -0.120 0.000 2.354 132 I HA 0.203 4.374 4.170 0.002 0.000 0.286 132 I C 0.069 176.131 176.117 -0.091 0.000 1.007 132 I CA -0.649 60.589 61.300 -0.102 0.000 1.167 132 I CB 1.058 39.012 38.000 -0.078 0.000 1.320 132 I HN -0.269 nan 8.210 nan 0.000 0.458 133 K N 7.066 127.410 120.400 -0.093 0.000 2.156 133 K HA 0.726 5.047 4.320 0.002 0.000 0.250 133 K C -0.287 176.280 176.600 -0.055 0.000 0.955 133 K CA -0.625 55.625 56.287 -0.062 0.000 0.855 133 K CB 3.041 35.510 32.500 -0.051 0.000 1.101 133 K HN 0.651 nan 8.250 nan 0.000 0.434 134 I N -2.928 117.641 120.570 -0.002 0.000 3.042 134 I HA 0.648 4.819 4.170 0.002 0.000 0.310 134 I C 0.332 176.491 176.117 0.069 0.000 1.117 134 I CA -1.015 60.326 61.300 0.069 0.000 1.003 134 I CB 2.063 40.152 38.000 0.149 0.000 1.228 134 I HN 0.536 nan 8.210 nan 0.000 0.443 135 G N 1.665 110.525 108.800 0.099 0.000 2.829 135 G HA2 0.394 4.355 3.960 0.002 0.000 0.173 135 G HA3 0.394 4.355 3.960 0.002 0.000 0.173 135 G C -0.967 173.982 174.900 0.082 0.000 1.476 135 G CA -0.609 44.521 45.100 0.049 0.000 1.072 135 G HN 0.729 nan 8.290 nan 0.000 0.577 136 K N -0.167 120.263 120.400 0.050 0.000 2.483 136 K HA 0.352 4.673 4.320 0.002 0.000 0.256 136 K C -1.260 175.376 176.600 0.059 0.000 0.961 136 K CA -0.730 55.605 56.287 0.080 0.000 0.873 136 K CB 1.052 33.590 32.500 0.063 0.000 1.107 136 K HN 0.254 nan 8.250 nan 0.000 0.432 137 F N 3.362 123.272 119.950 -0.066 0.000 2.602 137 F HA 0.128 4.656 4.527 0.001 0.000 0.385 137 F C 1.325 177.091 175.800 -0.057 0.000 1.063 137 F CA 1.972 59.882 58.000 -0.150 0.000 1.233 137 F CB 0.500 39.386 39.000 -0.189 0.000 1.067 137 F HN 0.918 nan 8.300 nan 0.000 0.564 138 G N 3.882 112.380 108.800 -0.503 0.000 2.168 138 G HA2 -0.315 3.646 3.960 0.002 0.000 0.257 138 G HA3 -0.315 3.646 3.960 0.002 0.000 0.257 138 G C -0.212 174.650 174.900 -0.063 0.000 0.997 138 G CA 0.111 45.044 45.100 -0.278 0.000 0.708 138 G HN 0.734 nan 8.290 nan 0.000 0.520 139 N N -0.997 117.681 118.700 -0.038 0.000 2.272 139 N HA 0.409 5.150 4.740 0.002 0.000 0.305 139 N C -0.603 174.933 175.510 0.043 0.000 1.103 139 N CA -0.712 52.358 53.050 0.034 0.000 0.791 139 N CB 1.610 40.131 38.487 0.056 0.000 1.356 139 N HN 0.164 nan 8.380 nan 0.000 0.486 140 Y N 1.692 121.985 120.300 -0.012 0.000 2.620 140 Y HA 0.090 4.641 4.550 0.001 0.000 0.330 140 Y C -0.383 175.515 175.900 -0.004 0.000 1.186 140 Y CA 0.611 58.706 58.100 -0.009 0.000 1.467 140 Y CB 0.381 38.839 38.460 -0.004 0.000 1.262 140 Y HN 0.377 nan 8.280 nan 0.000 0.550 141 M N 5.453 124.646 119.600 -0.678 0.000 2.457 141 M HA 0.244 4.725 4.480 0.002 0.000 0.300 141 M C -1.303 174.620 176.300 -0.628 0.000 1.141 141 M CA -0.754 54.281 55.300 -0.441 0.000 0.901 141 M CB 2.213 34.677 32.600 -0.228 0.000 1.687 141 M HN 0.717 nan 8.290 nan 0.000 0.449 142 N N 2.517 121.073 118.700 -0.240 0.000 2.417 142 N HA 0.648 5.389 4.740 0.002 0.000 0.274 142 N C -1.780 173.696 175.510 -0.057 0.000 0.987 142 N CA -0.429 52.557 53.050 -0.107 0.000 0.912 142 N CB 1.013 39.535 38.487 0.058 0.000 1.177 142 N HN 0.589 nan 8.380 nan 0.000 0.490 143 I N 2.091 122.637 120.570 -0.040 0.000 2.466 143 I HA 0.239 4.410 4.170 0.002 0.000 0.279 143 I C -0.903 175.223 176.117 0.014 0.000 1.033 143 I CA -0.912 60.381 61.300 -0.011 0.000 1.123 143 I CB 1.455 39.453 38.000 -0.003 0.000 1.237 143 I HN 0.367 nan 8.210 nan 0.000 0.460 144 D N 6.630 127.037 120.400 0.010 0.000 2.359 144 D HA 0.202 4.843 4.640 0.002 0.000 0.250 144 D C -0.161 176.149 176.300 0.016 0.000 1.264 144 D CA 0.186 54.195 54.000 0.015 0.000 0.911 144 D CB 1.715 42.522 40.800 0.011 0.000 1.056 144 D HN 0.078 nan 8.370 nan 0.000 0.499 145 V N 2.704 122.636 119.914 0.030 0.000 2.398 145 V HA 0.231 4.352 4.120 0.002 0.000 0.286 145 V C 0.551 176.661 176.094 0.028 0.000 1.026 145 V CA -0.616 61.705 62.300 0.035 0.000 0.868 145 V CB 1.938 33.807 31.823 0.075 0.000 0.982 145 V HN 0.391 nan 8.190 nan 0.000 0.443 146 T N 4.807 119.372 114.554 0.018 0.000 2.891 146 T HA 0.237 4.588 4.350 0.002 0.000 0.315 146 T C 0.254 174.965 174.700 0.018 0.000 1.054 146 T CA -0.345 61.764 62.100 0.014 0.000 0.958 146 T CB -0.492 68.379 68.868 0.006 0.000 1.008 146 T HN 0.544 nan 8.240 nan 0.000 0.521 147 N N 3.425 122.137 118.700 0.021 0.000 2.452 147 N HA 0.032 4.773 4.740 0.002 0.000 0.266 147 N C -0.476 175.040 175.510 0.010 0.000 1.175 147 N CA -0.038 53.024 53.050 0.020 0.000 0.945 147 N CB 0.977 39.478 38.487 0.023 0.000 1.063 147 N HN 0.541 nan 8.380 nan 0.000 0.472 148 D N 1.929 122.331 120.400 0.002 0.000 2.485 148 D HA 0.412 5.053 4.640 0.002 0.000 0.221 148 D C 0.894 177.177 176.300 -0.029 0.000 1.112 148 D CA -0.140 53.856 54.000 -0.005 0.000 0.911 148 D CB -0.063 40.744 40.800 0.011 0.000 1.019 148 D HN 0.755 nan 8.370 nan 0.000 0.516 149 G N 4.219 113.009 108.800 -0.017 0.000 3.532 149 G HA2 -0.130 3.831 3.960 0.002 0.000 0.196 149 G HA3 -0.130 3.831 3.960 0.002 0.000 0.196 149 G C -1.788 173.112 174.900 0.001 0.000 2.074 149 G CA -0.170 44.919 45.100 -0.017 0.000 1.323 149 G HN 0.587 nan 8.290 nan 0.000 0.439 150 P HA 0.718 nan 4.420 nan 0.000 0.276 150 P C -1.112 176.199 177.300 0.019 0.000 1.261 150 P CA -0.335 62.769 63.100 0.007 0.000 0.800 150 P CB 1.925 33.632 31.700 0.011 0.000 1.066 151 V N 0.567 120.490 119.914 0.015 0.000 2.482 151 V HA 0.334 4.455 4.120 0.002 0.000 0.295 151 V C -0.430 175.685 176.094 0.035 0.000 1.026 151 V CA -0.292 62.036 62.300 0.047 0.000 0.856 151 V CB 1.775 33.625 31.823 0.045 0.000 1.001 151 V HN 0.713 nan 8.190 nan 0.000 0.424 152 T N 6.310 120.889 114.554 0.043 0.000 2.840 152 T HA 0.635 4.986 4.350 0.002 0.000 0.287 152 T C -0.634 174.093 174.700 0.045 0.000 0.991 152 T CA -0.371 61.756 62.100 0.046 0.000 0.964 152 T CB 1.273 70.161 68.868 0.033 0.000 0.954 152 T HN 0.263 nan 8.240 nan 0.000 0.438 153 I N 3.287 123.893 120.570 0.060 0.000 2.474 153 I HA 0.438 4.609 4.170 0.002 0.000 0.294 153 I C -0.793 175.400 176.117 0.126 0.000 1.005 153 I CA -1.238 60.097 61.300 0.058 0.000 1.113 153 I CB 1.682 39.690 38.000 0.014 0.000 1.289 153 I HN 0.679 nan 8.210 nan 0.000 0.436 154 Y N 6.646 126.942 120.300 -0.006 0.000 2.364 154 Y HA 0.713 5.264 4.550 0.002 0.000 0.340 154 Y C -1.043 174.868 175.900 0.017 0.000 0.975 154 Y CA -0.739 57.362 58.100 0.002 0.000 1.089 154 Y CB 1.574 40.021 38.460 -0.021 0.000 1.192 154 Y HN 0.439 nan 8.280 nan 0.000 0.454 155 I N 5.597 125.746 120.570 -0.702 0.000 2.533 155 I HA 0.283 4.454 4.170 0.002 0.000 0.290 155 I C -1.471 174.236 176.117 -0.683 0.000 1.056 155 I CA -0.722 60.290 61.300 -0.480 0.000 1.057 155 I CB 2.016 39.948 38.000 -0.114 0.000 1.240 155 I HN 0.535 nan 8.210 nan 0.000 0.423 156 D N 3.469 123.632 120.400 -0.395 0.000 2.471 156 D HA 0.190 4.831 4.640 0.002 0.000 0.245 156 D C 1.006 177.268 176.300 -0.064 0.000 1.116 156 D CA -0.334 53.544 54.000 -0.202 0.000 0.853 156 D CB 1.814 42.574 40.800 -0.066 0.000 1.123 156 D HN 0.679 nan 8.370 nan 0.000 0.540 157 T N 1.144 115.692 114.554 -0.010 0.000 2.929 157 T HA -0.177 4.174 4.350 0.002 0.000 0.271 157 T C 1.324 176.044 174.700 0.033 0.000 1.085 157 T CA 1.058 63.132 62.100 -0.044 0.000 1.125 157 T CB -0.279 68.609 68.868 0.033 0.000 0.874 157 T HN 0.367 nan 8.240 nan 0.000 0.494 158 H N 1.431 120.441 119.070 -0.101 0.000 2.545 158 H HA 0.137 4.694 4.556 0.002 0.000 0.282 158 H C 1.367 176.646 175.328 -0.081 0.000 1.020 158 H CA 0.663 56.651 56.048 -0.100 0.000 1.243 158 H CB -0.282 29.417 29.762 -0.106 0.000 1.377 158 H HN 0.460 nan 8.280 nan 0.000 0.581 159 D N -0.341 120.080 120.400 0.035 0.000 2.354 159 D HA 0.021 4.662 4.640 0.002 0.000 0.209 159 D C 0.358 176.621 176.300 -0.063 0.000 1.015 159 D CA 0.297 54.295 54.000 -0.004 0.000 0.867 159 D CB 0.705 41.513 40.800 0.013 0.000 0.933 159 D HN 0.226 nan 8.370 nan 0.000 0.520 160 I N 0.982 121.471 120.570 -0.135 0.000 2.460 160 I HA 0.178 4.349 4.170 0.002 0.000 0.298 160 I C 0.453 176.457 176.117 -0.189 0.000 0.989 160 I CA -1.062 60.109 61.300 -0.214 0.000 1.173 160 I CB 0.959 38.660 38.000 -0.498 0.000 1.338 160 I HN -0.231 nan 8.210 nan 0.000 0.456 161 N N 6.252 124.867 118.700 -0.141 0.000 2.452 161 N HA 0.523 5.264 4.740 0.002 0.000 0.266 161 N C -0.504 174.929 175.510 -0.127 0.000 1.175 161 N CA 0.263 53.248 53.050 -0.109 0.000 0.945 161 N CB 0.339 38.787 38.487 -0.065 0.000 1.063 161 N HN 0.607 nan 8.380 nan 0.000 0.472 162 L N 0.000 121.155 121.223 -0.113 0.000 2.949 162 L HA 0.000 4.341 4.340 0.002 0.000 0.249 162 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 162 L CB 0.000 42.036 42.059 -0.038 0.000 0.961 162 L HN 0.000 nan 8.230 nan 0.000 0.502