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 2zcw_1_A DATA FIRST_RESID 5 DATA SEQUENCE ETVSFKAGDV ILYPGVPGPR DRAYRVLEGL VRLEAVDEEG NALTLRLVRP DATA SEQUENCE GGFFGEEALF GQERIYFAEA ATDVRLEPLP ENPDPELLKD LAQHLSQGLA DATA SEQUENCE EAYRRIERLA TQRLKNRXAA ALLELSETPL AHEEEGKVVL KATHDELAAA DATA SEQUENCE VGSVRETVTK VIGELAREGY IRSGYGKIQL LDLKGLKELA ESRG 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.615 176.600 0.026 0.000 1.382 5 E CA 0.000 56.408 56.400 0.014 0.000 0.976 5 E CB 0.000 29.709 29.700 0.015 0.000 0.812 6 T N 0.760 115.329 114.554 0.025 0.000 2.909 6 T HA 0.596 4.948 4.350 0.002 0.000 0.299 6 T C -1.136 173.579 174.700 0.024 0.000 1.073 6 T CA -0.615 61.505 62.100 0.034 0.000 0.999 6 T CB 1.828 70.705 68.868 0.016 0.000 1.098 6 T HN 0.394 nan 8.240 nan 0.000 0.477 7 V N 1.654 121.591 119.914 0.039 0.000 2.876 7 V HA 0.734 4.855 4.120 0.002 0.000 0.312 7 V C -0.444 175.605 176.094 -0.075 0.000 1.085 7 V CA -0.787 61.493 62.300 -0.033 0.000 0.945 7 V CB 2.411 34.249 31.823 0.024 0.000 1.017 7 V HN 0.967 nan 8.190 nan 0.000 0.428 8 S N 2.474 118.036 115.700 -0.229 0.000 2.566 8 S HA 0.888 5.359 4.470 0.002 0.000 0.298 8 S C -1.236 173.100 174.600 -0.439 0.000 1.083 8 S CA -0.395 57.697 58.200 -0.179 0.000 0.978 8 S CB 1.557 64.692 63.200 -0.108 0.000 1.073 8 S HN 0.464 nan 8.310 nan 0.000 0.491 9 F N 1.082 121.009 119.950 -0.038 0.000 2.588 9 F HA 0.477 5.005 4.527 0.001 0.000 0.310 9 F C 0.139 175.918 175.800 -0.036 0.000 1.082 9 F CA -1.008 56.968 58.000 -0.039 0.000 0.929 9 F CB 1.492 40.457 39.000 -0.059 0.000 1.254 9 F HN 0.172 nan 8.300 nan 0.000 0.455 10 K N 1.354 121.845 120.400 0.153 0.000 2.098 10 K HA 0.649 4.971 4.320 0.002 0.000 0.261 10 K C -0.301 176.337 176.600 0.063 0.000 0.987 10 K CA -0.675 55.656 56.287 0.074 0.000 0.916 10 K CB 1.531 34.056 32.500 0.042 0.000 1.039 10 K HN 0.742 nan 8.250 nan 0.000 0.455 11 A N 0.653 123.487 122.820 0.024 0.000 2.580 11 A HA 0.322 4.643 4.320 0.002 0.000 0.244 11 A C 1.250 178.830 177.584 -0.005 0.000 1.045 11 A CA 1.358 53.394 52.037 -0.002 0.000 0.761 11 A CB -0.922 18.069 19.000 -0.014 0.000 0.962 11 A HN 0.918 nan 8.150 nan 0.000 0.512 12 G N 2.133 110.918 108.800 -0.026 0.000 2.232 12 G HA2 -0.181 3.780 3.960 0.002 0.000 0.226 12 G HA3 -0.181 3.780 3.960 0.002 0.000 0.226 12 G C -0.053 174.831 174.900 -0.027 0.000 0.996 12 G CA 0.192 45.273 45.100 -0.033 0.000 0.626 12 G HN 0.811 nan 8.290 nan 0.000 0.509 13 D N 1.015 121.419 120.400 0.005 0.000 2.389 13 D HA 0.409 5.050 4.640 0.002 0.000 0.247 13 D C 0.790 177.041 176.300 -0.081 0.000 1.128 13 D CA 0.019 54.042 54.000 0.037 0.000 0.884 13 D CB 1.899 42.821 40.800 0.203 0.000 1.194 13 D HN 0.145 nan 8.370 nan 0.000 0.441 14 V N 3.988 123.850 119.914 -0.086 0.000 2.508 14 V HA 0.061 4.182 4.120 0.002 0.000 0.281 14 V C 1.554 177.454 176.094 -0.323 0.000 1.041 14 V CA 0.011 62.177 62.300 -0.223 0.000 1.016 14 V CB 0.918 32.559 31.823 -0.304 0.000 0.984 14 V HN 0.461 nan 8.190 nan 0.000 0.478 15 I N 4.370 124.677 120.570 -0.438 0.000 2.810 15 I HA 0.210 4.381 4.170 0.002 0.000 0.262 15 I C 0.273 176.284 176.117 -0.175 0.000 1.131 15 I CA 0.821 61.786 61.300 -0.558 0.000 1.453 15 I CB 0.253 37.847 38.000 -0.676 0.000 1.161 15 I HN 0.370 nan 8.210 nan 0.000 0.444 16 L N -0.703 120.434 121.223 -0.144 0.000 2.434 16 L HA 0.448 4.789 4.340 0.002 0.000 0.260 16 L C -1.563 175.146 176.870 -0.268 0.000 0.983 16 L CA -0.782 54.036 54.840 -0.036 0.000 0.820 16 L CB 2.298 44.435 42.059 0.130 0.000 1.361 16 L HN -0.093 nan 8.230 nan 0.000 0.410 17 Y N 0.810 121.001 120.300 -0.181 0.000 2.487 17 Y HA 0.496 5.047 4.550 0.002 0.000 0.337 17 Y C -2.174 173.418 175.900 -0.513 0.000 1.076 17 Y CA -2.364 55.449 58.100 -0.478 0.000 1.115 17 Y CB 1.311 39.593 38.460 -0.297 0.000 1.235 17 Y HN 0.320 nan 8.280 nan 0.000 0.468 18 P HA 0.368 nan 4.420 nan 0.000 0.272 18 P C -0.056 177.120 177.300 -0.207 0.000 1.223 18 P CA 0.354 63.232 63.100 -0.371 0.000 0.784 18 P CB 0.808 32.300 31.700 -0.346 0.000 0.923 19 G N -0.560 108.146 108.800 -0.157 0.000 2.347 19 G HA2 0.016 3.977 3.960 0.002 0.000 0.341 19 G HA3 0.016 3.977 3.960 0.002 0.000 0.341 19 G C -1.333 173.517 174.900 -0.083 0.000 1.287 19 G CA -0.886 44.155 45.100 -0.098 0.000 0.984 19 G HN 0.384 nan 8.290 nan 0.000 0.526 20 V N 2.304 122.184 119.914 -0.057 0.000 2.479 20 V HA 0.349 4.470 4.120 0.002 0.000 0.281 20 V C -1.365 174.701 176.094 -0.046 0.000 1.031 20 V CA -0.530 61.744 62.300 -0.043 0.000 1.038 20 V CB 0.835 32.640 31.823 -0.029 0.000 0.981 20 V HN 0.606 nan 8.190 nan 0.000 0.478 21 P HA 0.130 nan 4.420 nan 0.000 0.264 21 P C 0.458 177.737 177.300 -0.034 0.000 1.183 21 P CA 0.343 63.417 63.100 -0.043 0.000 0.763 21 P CB 0.419 32.090 31.700 -0.048 0.000 0.807 22 G N 3.917 112.701 108.800 -0.028 0.000 2.606 22 G HA2 0.171 4.132 3.960 0.002 0.000 0.252 22 G HA3 0.171 4.132 3.960 0.002 0.000 0.252 22 G C -1.304 173.578 174.900 -0.029 0.000 1.206 22 G CA -0.951 44.134 45.100 -0.024 0.000 0.861 22 G HN 0.363 nan 8.290 nan 0.000 0.561 23 P HA -0.069 nan 4.420 nan 0.000 0.225 23 P C 0.914 178.192 177.300 -0.036 0.000 1.148 23 P CA 0.920 64.001 63.100 -0.031 0.000 0.779 23 P CB 0.355 32.041 31.700 -0.024 0.000 0.780 24 R N -0.719 119.763 120.500 -0.030 0.000 2.543 24 R HA 0.177 4.519 4.340 0.002 0.000 0.323 24 R C -0.250 176.027 176.300 -0.039 0.000 1.002 24 R CA -0.442 55.638 56.100 -0.033 0.000 1.106 24 R CB 0.180 30.470 30.300 -0.016 0.000 1.280 24 R HN 0.117 nan 8.270 nan 0.000 0.549 25 D N 1.617 121.991 120.400 -0.044 0.000 2.414 25 D HA 0.098 4.739 4.640 0.002 0.000 0.242 25 D C 0.264 176.488 176.300 -0.127 0.000 1.129 25 D CA 0.608 54.578 54.000 -0.050 0.000 0.885 25 D CB 0.793 41.570 40.800 -0.038 0.000 1.198 25 D HN -0.213 nan 8.370 nan 0.000 0.437 26 R N 0.680 121.055 120.500 -0.209 0.000 2.854 26 R HA 0.779 5.120 4.340 0.002 0.000 0.271 26 R C -0.490 175.464 176.300 -0.577 0.000 0.996 26 R CA -0.978 54.890 56.100 -0.386 0.000 0.961 26 R CB 1.635 31.651 30.300 -0.474 0.000 1.182 26 R HN 0.433 nan 8.270 nan 0.000 0.479 27 A N 1.357 123.871 122.820 -0.510 0.000 2.271 27 A HA 0.702 5.024 4.320 0.002 0.000 0.288 27 A C -1.161 176.001 177.584 -0.702 0.000 1.094 27 A CA -0.172 51.593 52.037 -0.452 0.000 0.828 27 A CB 0.516 19.380 19.000 -0.226 0.000 1.091 27 A HN 0.574 nan 8.150 nan 0.000 0.493 28 Y N -0.837 119.186 120.300 -0.462 0.000 2.545 28 Y HA 0.632 5.184 4.550 0.003 0.000 0.348 28 Y C 0.262 175.909 175.900 -0.421 0.000 1.002 28 Y CA -0.609 57.201 58.100 -0.483 0.000 1.039 28 Y CB 1.917 39.927 38.460 -0.751 0.000 1.271 28 Y HN 0.765 nan 8.280 nan 0.000 0.467 29 R N 1.525 121.924 120.500 -0.169 0.000 2.494 29 R HA 0.711 5.052 4.340 0.002 0.000 0.305 29 R C -1.792 174.384 176.300 -0.206 0.000 0.959 29 R CA -0.682 55.121 56.100 -0.495 0.000 0.864 29 R CB 1.290 31.180 30.300 -0.683 0.000 1.159 29 R HN 0.595 nan 8.270 nan 0.000 0.446 30 V N 6.778 126.596 119.914 -0.161 0.000 2.555 30 V HA 0.083 4.204 4.120 0.002 0.000 0.286 30 V C 1.179 177.228 176.094 -0.076 0.000 1.044 30 V CA 0.062 62.348 62.300 -0.024 0.000 1.026 30 V CB 1.343 33.183 31.823 0.028 0.000 0.981 30 V HN 0.835 nan 8.190 nan 0.000 0.480 31 L N 2.958 124.164 121.223 -0.029 0.000 2.388 31 L HA 0.403 4.745 4.340 0.002 0.000 0.209 31 L C 0.735 177.596 176.870 -0.014 0.000 1.061 31 L CA 0.652 55.474 54.840 -0.030 0.000 0.834 31 L CB 0.256 42.307 42.059 -0.014 0.000 1.029 31 L HN 0.626 nan 8.230 nan 0.000 0.473 32 E N -1.053 119.147 120.200 -0.001 0.000 2.372 32 E HA 0.505 4.856 4.350 0.002 0.000 0.279 32 E C -0.726 175.876 176.600 0.003 0.000 0.946 32 E CA -0.086 56.314 56.400 0.000 0.000 0.769 32 E CB 2.704 32.405 29.700 0.002 0.000 1.230 32 E HN 0.106 nan 8.360 nan 0.000 0.442 33 G N 0.739 109.536 108.800 -0.005 0.000 2.660 33 G HA2 -0.074 3.887 3.960 0.002 0.000 0.247 33 G HA3 -0.074 3.887 3.960 0.002 0.000 0.247 33 G C -1.766 173.119 174.900 -0.025 0.000 1.328 33 G CA -0.544 44.549 45.100 -0.013 0.000 0.884 33 G HN 0.428 nan 8.290 nan 0.000 0.531 34 L N -0.558 120.638 121.223 -0.044 0.000 2.385 34 L HA 0.813 5.154 4.340 0.002 0.000 0.273 34 L C -0.188 176.611 176.870 -0.118 0.000 0.990 34 L CA -0.827 53.972 54.840 -0.068 0.000 0.821 34 L CB 2.156 44.179 42.059 -0.059 0.000 1.279 34 L HN 0.844 nan 8.230 nan 0.000 0.412 35 V N 5.147 124.955 119.914 -0.176 0.000 2.513 35 V HA 0.596 4.717 4.120 0.002 0.000 0.299 35 V C -0.256 175.662 176.094 -0.293 0.000 1.035 35 V CA -0.681 61.429 62.300 -0.316 0.000 0.889 35 V CB 1.786 33.250 31.823 -0.598 0.000 0.988 35 V HN 0.788 nan 8.190 nan 0.000 0.440 36 R N 4.658 124.994 120.500 -0.274 0.000 2.387 36 R HA 0.638 4.979 4.340 0.002 0.000 0.314 36 R C -1.519 174.648 176.300 -0.222 0.000 0.958 36 R CA -0.641 55.334 56.100 -0.208 0.000 0.846 36 R CB 1.086 31.302 30.300 -0.141 0.000 1.147 36 R HN 0.690 nan 8.270 nan 0.000 0.447 37 L N 5.237 126.323 121.223 -0.227 0.000 2.282 37 L HA 0.443 4.784 4.340 0.002 0.000 0.288 37 L C -0.073 176.736 176.870 -0.102 0.000 1.033 37 L CA -0.458 54.244 54.840 -0.230 0.000 0.807 37 L CB 1.399 43.145 42.059 -0.523 0.000 1.209 37 L HN 0.739 nan 8.230 nan 0.000 0.423 38 E N 2.791 123.019 120.200 0.046 0.000 2.383 38 E HA 0.756 5.107 4.350 0.002 0.000 0.275 38 E C -1.588 175.129 176.600 0.194 0.000 0.918 38 E CA -1.097 55.346 56.400 0.072 0.000 0.764 38 E CB 2.339 32.048 29.700 0.015 0.000 1.252 38 E HN 0.506 nan 8.360 nan 0.000 0.449 39 A N 1.813 124.719 122.820 0.145 0.000 2.301 39 A HA 0.577 4.898 4.320 0.002 0.000 0.312 39 A C -0.608 177.058 177.584 0.138 0.000 1.182 39 A CA -0.659 51.486 52.037 0.180 0.000 0.826 39 A CB 1.116 20.192 19.000 0.126 0.000 1.134 39 A HN 0.350 nan 8.150 nan 0.000 0.501 40 V N 3.519 123.545 119.914 0.187 0.000 2.540 40 V HA 0.345 4.467 4.120 0.002 0.000 0.302 40 V C -0.397 175.760 176.094 0.105 0.000 1.035 40 V CA -0.721 61.634 62.300 0.091 0.000 0.873 40 V CB 1.692 33.505 31.823 -0.017 0.000 0.992 40 V HN 1.098 nan 8.190 nan 0.000 0.428 41 D N 2.865 123.298 120.400 0.056 0.000 2.478 41 D HA 0.215 4.856 4.640 0.002 0.000 0.269 41 D C 0.735 177.066 176.300 0.051 0.000 1.232 41 D CA -0.573 53.459 54.000 0.055 0.000 1.059 41 D CB 0.782 41.604 40.800 0.036 0.000 1.104 41 D HN 0.376 nan 8.370 nan 0.000 0.566 42 E N -0.890 119.337 120.200 0.045 0.000 2.333 42 E HA -0.096 4.255 4.350 0.002 0.000 0.198 42 E C 0.806 177.422 176.600 0.027 0.000 1.007 42 E CA 0.946 57.371 56.400 0.040 0.000 0.845 42 E CB -0.222 29.499 29.700 0.034 0.000 0.766 42 E HN 0.572 nan 8.360 nan 0.000 0.507 43 E N -0.740 119.471 120.200 0.018 0.000 2.463 43 E HA 0.198 4.549 4.350 0.002 0.000 0.193 43 E C 0.717 177.316 176.600 -0.003 0.000 1.041 43 E CA 0.253 56.658 56.400 0.008 0.000 0.879 43 E CB 0.523 30.227 29.700 0.006 0.000 0.997 43 E HN 0.291 nan 8.360 nan 0.000 0.478 44 G N 1.880 110.676 108.800 -0.006 0.000 2.159 44 G HA2 -0.233 3.728 3.960 0.002 0.000 0.256 44 G HA3 -0.233 3.728 3.960 0.002 0.000 0.256 44 G C 0.030 174.900 174.900 -0.051 0.000 0.977 44 G CA -0.140 44.939 45.100 -0.036 0.000 0.652 44 G HN 0.184 nan 8.290 nan 0.000 0.531 45 N N 0.690 119.373 118.700 -0.029 0.000 2.509 45 N HA 0.697 5.438 4.740 0.002 0.000 0.287 45 N C 0.298 175.792 175.510 -0.028 0.000 1.121 45 N CA 0.555 53.588 53.050 -0.030 0.000 0.977 45 N CB 1.727 40.205 38.487 -0.014 0.000 1.167 45 N HN 0.654 nan 8.380 nan 0.000 0.476 46 A N 0.889 123.688 122.820 -0.035 0.000 2.322 46 A HA 0.719 5.040 4.320 0.002 0.000 0.327 46 A C -1.040 176.538 177.584 -0.010 0.000 1.134 46 A CA -0.525 51.497 52.037 -0.025 0.000 0.831 46 A CB 0.977 19.945 19.000 -0.053 0.000 1.288 46 A HN 0.531 nan 8.150 nan 0.000 0.472 47 L N 0.622 121.847 121.223 0.004 0.000 2.404 47 L HA 0.522 4.863 4.340 0.002 0.000 0.272 47 L C -0.288 176.583 176.870 0.001 0.000 0.980 47 L CA 0.197 55.039 54.840 0.004 0.000 0.836 47 L CB 1.769 43.838 42.059 0.017 0.000 1.238 47 L HN 0.627 nan 8.230 nan 0.000 0.408 48 T N 6.179 120.723 114.554 -0.017 0.000 2.834 48 T HA 0.269 4.620 4.350 0.002 0.000 0.298 48 T C 1.410 176.090 174.700 -0.033 0.000 0.966 48 T CA 0.070 62.150 62.100 -0.032 0.000 1.141 48 T CB 0.604 69.447 68.868 -0.042 0.000 0.905 48 T HN 0.599 nan 8.240 nan 0.000 0.535 49 L N 2.203 123.396 121.223 -0.050 0.000 2.316 49 L HA 0.386 4.728 4.340 0.002 0.000 0.207 49 L C 1.189 178.006 176.870 -0.087 0.000 1.070 49 L CA 0.339 55.144 54.840 -0.059 0.000 0.820 49 L CB 0.196 42.214 42.059 -0.068 0.000 0.992 49 L HN 0.484 nan 8.230 nan 0.000 0.466 50 R N -0.178 120.250 120.500 -0.120 0.000 2.664 50 R HA 0.458 4.800 4.340 0.002 0.000 0.260 50 R C -2.055 174.171 176.300 -0.124 0.000 1.062 50 R CA -0.551 55.481 56.100 -0.114 0.000 0.902 50 R CB 1.344 31.565 30.300 -0.132 0.000 1.258 50 R HN -0.084 nan 8.270 nan 0.000 0.465 51 L N 3.778 124.948 121.223 -0.088 0.000 2.307 51 L HA 0.596 4.938 4.340 0.002 0.000 0.284 51 L C -0.638 176.192 176.870 -0.067 0.000 1.023 51 L CA -1.210 53.576 54.840 -0.090 0.000 0.810 51 L CB 2.051 44.072 42.059 -0.062 0.000 1.231 51 L HN 0.322 nan 8.230 nan 0.000 0.423 52 V N 3.785 123.644 119.914 -0.091 0.000 2.357 52 V HA 0.456 4.578 4.120 0.002 0.000 0.284 52 V C 0.188 176.268 176.094 -0.023 0.000 1.018 52 V CA -0.703 61.579 62.300 -0.031 0.000 0.841 52 V CB 1.313 33.122 31.823 -0.024 0.000 0.991 52 V HN 0.744 nan 8.190 nan 0.000 0.437 53 R N 3.995 124.502 120.500 0.012 0.000 2.608 53 R HA 0.492 4.833 4.340 0.002 0.000 0.255 53 R C -2.603 173.700 176.300 0.005 0.000 1.086 53 R CA -2.026 54.078 56.100 0.007 0.000 1.125 53 R CB 0.458 30.770 30.300 0.021 0.000 1.193 53 R HN 0.378 nan 8.270 nan 0.000 0.553 54 P HA -0.059 nan 4.420 nan 0.000 0.262 54 P C 0.382 177.661 177.300 -0.034 0.000 1.182 54 P CA 1.325 64.411 63.100 -0.022 0.000 0.761 54 P CB 0.477 32.171 31.700 -0.009 0.000 0.795 55 G N 1.796 110.522 108.800 -0.124 0.000 2.234 55 G HA2 -0.158 3.803 3.960 0.002 0.000 0.235 55 G HA3 -0.158 3.803 3.960 0.002 0.000 0.235 55 G C 0.634 175.249 174.900 -0.475 0.000 0.997 55 G CA -0.174 44.804 45.100 -0.203 0.000 0.623 55 G HN 0.884 nan 8.290 nan 0.000 0.514 56 G N -0.490 108.152 108.800 -0.263 0.000 2.562 56 G HA2 0.613 4.574 3.960 0.002 0.000 0.275 56 G HA3 0.613 4.574 3.960 0.002 0.000 0.275 56 G C -0.538 174.190 174.900 -0.287 0.000 1.196 56 G CA -0.550 44.455 45.100 -0.159 0.000 0.908 56 G HN 0.372 nan 8.290 nan 0.000 0.524 57 F N -0.652 119.314 119.950 0.028 0.000 2.577 57 F HA 0.720 5.248 4.527 0.001 0.000 0.318 57 F C -0.083 175.861 175.800 0.241 0.000 1.065 57 F CA -0.570 57.471 58.000 0.068 0.000 0.929 57 F CB 2.483 41.484 39.000 0.000 0.000 1.237 57 F HN 0.596 nan 8.300 nan 0.000 0.468 58 F N -1.614 118.503 119.950 0.279 0.000 2.741 58 F HA 0.690 5.219 4.527 0.004 0.000 0.313 58 F C 0.288 176.259 175.800 0.285 0.000 1.153 58 F CA -1.123 57.018 58.000 0.235 0.000 0.931 58 F CB 1.502 40.590 39.000 0.146 0.000 1.335 58 F HN 0.731 nan 8.300 nan 0.000 0.460 59 G N 0.662 109.736 108.800 0.456 0.000 2.148 59 G HA2 -0.323 3.639 3.960 0.002 0.000 0.254 59 G HA3 -0.323 3.639 3.960 0.002 0.000 0.254 59 G C 0.833 175.782 174.900 0.081 0.000 0.981 59 G CA 0.551 45.795 45.100 0.240 0.000 0.670 59 G HN 1.178 nan 8.290 nan 0.000 0.528 60 E N 1.152 121.437 120.200 0.142 0.000 2.209 60 E HA -0.221 4.130 4.350 0.002 0.000 0.196 60 E C 1.946 178.586 176.600 0.067 0.000 0.993 60 E CA 1.554 58.002 56.400 0.079 0.000 0.819 60 E CB -0.448 29.376 29.700 0.207 0.000 0.745 60 E HN 0.720 nan 8.360 nan 0.000 0.477 61 E N 1.737 122.032 120.200 0.158 0.000 2.267 61 E HA -0.138 4.213 4.350 0.002 0.000 0.197 61 E C 1.866 178.474 176.600 0.013 0.000 0.998 61 E CA 1.273 57.771 56.400 0.164 0.000 0.830 61 E CB -0.483 29.285 29.700 0.115 0.000 0.751 61 E HN 0.343 nan 8.360 nan 0.000 0.491 62 A N 1.389 124.160 122.820 -0.082 0.000 2.067 62 A HA 0.016 4.337 4.320 0.002 0.000 0.219 62 A C 2.368 179.806 177.584 -0.243 0.000 1.158 62 A CA 0.745 52.700 52.037 -0.135 0.000 0.661 62 A CB -0.558 18.358 19.000 -0.141 0.000 0.801 62 A HN 0.257 nan 8.150 nan 0.000 0.452 63 L N -2.176 118.767 121.223 -0.467 0.000 2.395 63 L HA 0.015 4.357 4.340 0.002 0.000 0.218 63 L C 0.959 177.346 176.870 -0.804 0.000 1.130 63 L CA 0.629 55.013 54.840 -0.761 0.000 0.826 63 L CB -0.112 41.216 42.059 -1.217 0.000 0.941 63 L HN 0.441 nan 8.230 nan 0.000 0.451 64 F N -1.250 118.685 119.950 -0.025 0.000 2.729 64 F HA 0.405 4.932 4.527 0.000 0.000 0.315 64 F C 1.597 177.386 175.800 -0.017 0.000 1.102 64 F CA -0.152 57.837 58.000 -0.019 0.000 1.204 64 F CB -0.121 38.871 39.000 -0.013 0.000 1.052 64 F HN -0.016 nan 8.300 nan 0.000 0.551 65 G N 0.956 109.800 108.800 0.074 0.000 2.179 65 G HA2 -0.301 3.660 3.960 0.002 0.000 0.257 65 G HA3 -0.301 3.660 3.960 0.002 0.000 0.257 65 G C 0.121 175.057 174.900 0.060 0.000 1.010 65 G CA -0.054 45.074 45.100 0.047 0.000 0.736 65 G HN 0.424 nan 8.290 nan 0.000 0.513 66 Q N -0.163 119.694 119.800 0.094 0.000 2.259 66 Q HA 0.469 4.810 4.340 0.002 0.000 0.246 66 Q C 0.457 176.476 176.000 0.032 0.000 0.920 66 Q CA -0.463 55.387 55.803 0.078 0.000 0.895 66 Q CB 1.274 30.087 28.738 0.125 0.000 1.220 66 Q HN 0.546 nan 8.270 nan 0.000 0.439 67 E N 2.018 122.226 120.200 0.014 0.000 2.413 67 E HA -0.037 4.314 4.350 0.002 0.000 0.263 67 E C -0.643 175.927 176.600 -0.051 0.000 1.015 67 E CA -0.178 56.210 56.400 -0.021 0.000 0.916 67 E CB 0.707 30.398 29.700 -0.014 0.000 0.947 67 E HN 0.334 nan 8.360 nan 0.000 0.440 68 R N 5.239 125.660 120.500 -0.131 0.000 2.202 68 R HA 0.188 4.529 4.340 0.002 0.000 0.334 68 R C 0.700 176.845 176.300 -0.259 0.000 1.036 68 R CA -0.252 55.666 56.100 -0.302 0.000 0.878 68 R CB 0.290 30.339 30.300 -0.418 0.000 1.067 68 R HN 0.715 nan 8.270 nan 0.000 0.457 69 I N 2.172 122.647 120.570 -0.159 0.000 3.891 69 I HA 0.273 4.444 4.170 0.002 0.000 0.331 69 I C -1.082 175.089 176.117 0.089 0.000 1.406 69 I CA -0.704 60.591 61.300 -0.008 0.000 1.139 69 I CB -0.100 37.952 38.000 0.087 0.000 1.056 69 I HN 0.438 nan 8.210 nan 0.000 0.399 70 Y N -1.746 118.559 120.300 0.007 0.000 2.615 70 Y HA 0.737 5.288 4.550 0.001 0.000 0.341 70 Y C -1.479 174.406 175.900 -0.025 0.000 1.089 70 Y CA -2.215 55.911 58.100 0.043 0.000 1.049 70 Y CB 0.504 39.001 38.460 0.062 0.000 1.296 70 Y HN -0.159 nan 8.280 nan 0.000 0.470 71 F N 1.425 121.503 119.950 0.214 0.000 2.397 71 F HA 0.754 5.282 4.527 0.002 0.000 0.331 71 F C 0.167 176.047 175.800 0.134 0.000 1.090 71 F CA -0.597 57.442 58.000 0.065 0.000 1.065 71 F CB 1.919 40.901 39.000 -0.031 0.000 1.184 71 F HN 0.782 nan 8.300 nan 0.000 0.499 72 A N 3.285 126.218 122.820 0.189 0.000 2.267 72 A HA 0.491 4.812 4.320 0.002 0.000 0.315 72 A C -0.645 176.841 177.584 -0.162 0.000 1.297 72 A CA -0.490 51.540 52.037 -0.011 0.000 0.865 72 A CB 0.525 19.552 19.000 0.045 0.000 1.165 72 A HN 0.768 nan 8.150 nan 0.000 0.513 73 E N 2.483 122.564 120.200 -0.198 0.000 2.227 73 E HA 0.648 5.000 4.350 0.002 0.000 0.268 73 E C -0.377 176.078 176.600 -0.243 0.000 0.907 73 E CA -0.883 55.394 56.400 -0.205 0.000 0.786 73 E CB 1.758 31.372 29.700 -0.144 0.000 1.191 73 E HN 0.709 nan 8.360 nan 0.000 0.411 74 A N 3.167 125.861 122.820 -0.210 0.000 2.376 74 A HA 0.445 4.766 4.320 0.002 0.000 0.298 74 A C 0.777 178.296 177.584 -0.109 0.000 1.271 74 A CA 0.468 52.410 52.037 -0.159 0.000 0.926 74 A CB 0.352 19.302 19.000 -0.084 0.000 1.141 74 A HN 0.744 nan 8.150 nan 0.000 0.539 75 A N 2.818 125.570 122.820 -0.114 0.000 1.968 75 A HA 0.260 4.581 4.320 0.002 0.000 0.217 75 A C 1.472 179.020 177.584 -0.060 0.000 1.169 75 A CA 1.887 53.873 52.037 -0.086 0.000 0.638 75 A CB -0.361 18.586 19.000 -0.088 0.000 0.812 75 A HN 1.258 nan 8.150 nan 0.000 0.446 76 T N -3.842 110.681 114.554 -0.053 0.000 2.804 76 T HA 0.470 4.821 4.350 0.002 0.000 0.290 76 T C -1.257 173.432 174.700 -0.017 0.000 1.099 76 T CA -0.862 61.217 62.100 -0.035 0.000 1.011 76 T CB 0.922 69.770 68.868 -0.034 0.000 1.291 76 T HN 0.025 nan 8.240 nan 0.000 0.523 77 D N 1.217 121.613 120.400 -0.006 0.000 2.455 77 D HA 0.408 5.050 4.640 0.002 0.000 0.241 77 D C 0.317 176.630 176.300 0.021 0.000 1.138 77 D CA 0.154 54.163 54.000 0.016 0.000 0.877 77 D CB 1.252 42.056 40.800 0.008 0.000 1.187 77 D HN 0.709 nan 8.370 nan 0.000 0.451 78 V N 0.039 119.987 119.914 0.056 0.000 2.962 78 V HA 0.666 4.787 4.120 0.002 0.000 0.313 78 V C -0.464 175.681 176.094 0.085 0.000 1.099 78 V CA -1.179 61.157 62.300 0.060 0.000 0.971 78 V CB 2.469 34.324 31.823 0.053 0.000 1.028 78 V HN 0.460 nan 8.190 nan 0.000 0.430 79 R N 2.365 122.902 120.500 0.061 0.000 2.439 79 R HA 0.805 5.146 4.340 0.002 0.000 0.310 79 R C -1.544 174.796 176.300 0.066 0.000 0.955 79 R CA -0.586 55.546 56.100 0.053 0.000 0.853 79 R CB 1.477 31.790 30.300 0.022 0.000 1.171 79 R HN 0.927 nan 8.270 nan 0.000 0.449 80 L N 2.077 123.357 121.223 0.095 0.000 2.303 80 L HA 0.567 4.908 4.340 0.002 0.000 0.266 80 L C -0.386 176.558 176.870 0.122 0.000 1.011 80 L CA -0.916 53.988 54.840 0.107 0.000 0.818 80 L CB 2.013 44.124 42.059 0.087 0.000 1.326 80 L HN 0.621 nan 8.230 nan 0.000 0.435 81 E N 1.886 122.164 120.200 0.129 0.000 2.220 81 E HA 0.390 4.742 4.350 0.002 0.000 0.256 81 E C -2.608 174.068 176.600 0.128 0.000 0.881 81 E CA -1.910 54.547 56.400 0.095 0.000 0.766 81 E CB 1.978 31.684 29.700 0.009 0.000 1.187 81 E HN 0.219 nan 8.360 nan 0.000 0.419 82 P HA 0.057 nan 4.420 nan 0.000 0.271 82 P C -0.934 176.303 177.300 -0.105 0.000 1.216 82 P CA -0.315 62.739 63.100 -0.077 0.000 0.771 82 P CB 0.532 32.205 31.700 -0.044 0.000 0.864 83 L N 6.551 127.668 121.223 -0.177 0.000 2.395 83 L HA 0.425 4.767 4.340 0.002 0.000 0.269 83 L C -1.896 174.905 176.870 -0.114 0.000 1.133 83 L CA -1.467 53.316 54.840 -0.096 0.000 0.812 83 L CB -0.402 41.613 42.059 -0.073 0.000 1.125 83 L HN 0.314 nan 8.230 nan 0.000 0.452 84 P HA 0.126 nan 4.420 nan 0.000 0.272 84 P C 0.151 177.390 177.300 -0.101 0.000 1.240 84 P CA -0.368 62.688 63.100 -0.074 0.000 0.791 84 P CB 0.527 32.199 31.700 -0.046 0.000 0.978 85 E N -0.058 120.084 120.200 -0.097 0.000 2.204 85 E HA -0.096 4.255 4.350 0.002 0.000 0.195 85 E C -0.028 176.505 176.600 -0.111 0.000 0.990 85 E CA 0.953 57.284 56.400 -0.115 0.000 0.821 85 E CB -0.101 29.544 29.700 -0.092 0.000 0.750 85 E HN 0.383 nan 8.360 nan 0.000 0.477 86 N N 1.591 120.244 118.700 -0.078 0.000 2.804 86 N HA 0.214 4.955 4.740 0.002 0.000 0.251 86 N C -2.689 172.794 175.510 -0.045 0.000 1.250 86 N CA -1.035 51.979 53.050 -0.060 0.000 0.820 86 N CB 1.440 39.903 38.487 -0.040 0.000 1.156 86 N HN -0.055 nan 8.380 nan 0.000 0.512 87 P HA -0.035 nan 4.420 nan 0.000 0.265 87 P C -0.015 177.276 177.300 -0.014 0.000 1.187 87 P CA 0.125 63.207 63.100 -0.031 0.000 0.766 87 P CB 0.584 32.260 31.700 -0.041 0.000 0.820 88 D N 3.446 123.845 120.400 -0.003 0.000 2.384 88 D HA 0.056 4.698 4.640 0.002 0.000 0.244 88 D C -1.840 174.464 176.300 0.006 0.000 1.251 88 D CA -1.687 52.314 54.000 0.003 0.000 0.961 88 D CB -0.866 39.938 40.800 0.007 0.000 1.116 88 D HN 0.109 nan 8.370 nan 0.000 0.484 89 P HA -0.158 nan 4.420 nan 0.000 0.216 89 P C 0.856 178.164 177.300 0.013 0.000 1.153 89 P CA 1.562 64.667 63.100 0.010 0.000 0.858 89 P CB 0.115 31.821 31.700 0.010 0.000 0.789 90 E N -1.037 119.175 120.200 0.020 0.000 2.106 90 E HA -0.121 4.230 4.350 0.002 0.000 0.192 90 E C 1.813 178.438 176.600 0.042 0.000 0.984 90 E CA 0.637 57.055 56.400 0.031 0.000 0.806 90 E CB -1.186 28.535 29.700 0.035 0.000 0.750 90 E HN 0.135 nan 8.360 nan 0.000 0.458 91 L N 0.077 121.324 121.223 0.040 0.000 2.072 91 L HA -0.012 4.329 4.340 0.002 0.000 0.205 91 L C 1.929 178.794 176.870 -0.008 0.000 1.079 91 L CA 1.234 56.109 54.840 0.057 0.000 0.752 91 L CB -0.503 41.592 42.059 0.059 0.000 0.906 91 L HN 0.170 nan 8.230 nan 0.000 0.436 92 L N -0.039 121.172 121.223 -0.020 0.000 2.083 92 L HA -0.215 4.126 4.340 0.002 0.000 0.209 92 L C 2.577 179.415 176.870 -0.053 0.000 1.083 92 L CA 1.946 56.759 54.840 -0.045 0.000 0.752 92 L CB -0.772 41.282 42.059 -0.008 0.000 0.899 92 L HN 0.379 nan 8.230 nan 0.000 0.433 93 K N -0.958 119.432 120.400 -0.017 0.000 2.097 93 K HA -0.222 4.100 4.320 0.002 0.000 0.205 93 K C 1.857 178.457 176.600 0.001 0.000 1.050 93 K CA 1.648 57.932 56.287 -0.006 0.000 0.938 93 K CB -0.142 32.367 32.500 0.014 0.000 0.718 93 K HN 0.357 nan 8.250 nan 0.000 0.442 94 D N 0.389 120.805 120.400 0.026 0.000 2.117 94 D HA -0.163 4.478 4.640 0.002 0.000 0.198 94 D C 1.867 178.141 176.300 -0.043 0.000 0.982 94 D CA 0.649 54.727 54.000 0.130 0.000 0.828 94 D CB 0.010 40.964 40.800 0.257 0.000 0.967 94 D HN 0.160 nan 8.370 nan 0.000 0.464 95 L N 0.656 121.590 121.223 -0.482 0.000 1.989 95 L HA -0.036 4.306 4.340 0.002 0.000 0.211 95 L C 2.170 178.850 176.870 -0.317 0.000 1.071 95 L CA 2.365 56.647 54.840 -0.931 0.000 0.749 95 L CB -1.169 40.452 42.059 -0.731 0.000 0.890 95 L HN 0.049 nan 8.230 nan 0.000 0.431 96 A N -0.976 121.753 122.820 -0.152 0.000 1.908 96 A HA -0.308 4.013 4.320 0.002 0.000 0.218 96 A C 2.348 179.910 177.584 -0.036 0.000 1.181 96 A CA 1.922 53.920 52.037 -0.066 0.000 0.627 96 A CB -0.834 18.141 19.000 -0.043 0.000 0.818 96 A HN 0.715 nan 8.150 nan 0.000 0.445 97 Q N -1.212 118.579 119.800 -0.015 0.000 2.096 97 Q HA -0.279 4.062 4.340 0.002 0.000 0.204 97 Q C 1.844 177.799 176.000 -0.074 0.000 0.982 97 Q CA 2.165 57.947 55.803 -0.035 0.000 0.850 97 Q CB -0.209 28.515 28.738 -0.022 0.000 0.901 97 Q HN 0.836 nan 8.270 nan 0.000 0.422 98 H N -0.245 118.832 119.070 0.012 0.000 2.428 98 H HA 0.014 4.571 4.556 0.001 0.000 0.296 98 H C 1.856 177.205 175.328 0.036 0.000 1.062 98 H CA 1.241 57.337 56.048 0.079 0.000 1.350 98 H CB 0.138 30.060 29.762 0.267 0.000 1.403 98 H HN 0.206 nan 8.280 nan 0.000 0.533 99 L N -0.878 120.394 121.223 0.082 0.000 2.109 99 L HA -0.146 4.195 4.340 0.002 0.000 0.207 99 L C 2.546 179.403 176.870 -0.023 0.000 1.086 99 L CA 1.116 55.976 54.840 0.034 0.000 0.760 99 L CB -0.360 41.703 42.059 0.008 0.000 0.910 99 L HN 0.257 nan 8.230 nan 0.000 0.437 100 S N -0.273 115.405 115.700 -0.036 0.000 2.356 100 S HA -0.272 4.199 4.470 0.002 0.000 0.223 100 S C 1.977 176.528 174.600 -0.083 0.000 1.032 100 S CA 1.706 59.870 58.200 -0.062 0.000 1.005 100 S CB -0.065 63.107 63.200 -0.046 0.000 0.867 100 S HN 0.379 nan 8.310 nan 0.000 0.449 101 Q N 0.869 120.626 119.800 -0.071 0.000 2.084 101 Q HA 0.059 4.400 4.340 0.002 0.000 0.202 101 Q C 2.035 177.993 176.000 -0.070 0.000 0.978 101 Q CA 2.149 57.909 55.803 -0.072 0.000 0.844 101 Q CB -1.294 27.390 28.738 -0.090 0.000 0.898 101 Q HN 0.557 nan 8.270 nan 0.000 0.426 102 G N 0.470 109.245 108.800 -0.042 0.000 2.418 102 G HA2 -0.228 3.733 3.960 0.002 0.000 0.217 102 G HA3 -0.228 3.733 3.960 0.002 0.000 0.217 102 G C 1.310 176.127 174.900 -0.138 0.000 1.158 102 G CA 0.879 45.951 45.100 -0.047 0.000 0.771 102 G HN 0.411 nan 8.290 nan 0.000 0.545 103 L N 1.365 122.464 121.223 -0.207 0.000 2.056 103 L HA 0.204 4.545 4.340 0.002 0.000 0.207 103 L C 3.028 179.456 176.870 -0.736 0.000 1.078 103 L CA 1.990 56.577 54.840 -0.422 0.000 0.749 103 L CB -0.753 41.071 42.059 -0.393 0.000 0.901 103 L HN 0.230 nan 8.230 nan 0.000 0.433 104 A N -0.918 121.618 122.820 -0.473 0.000 1.933 104 A HA -0.206 4.116 4.320 0.002 0.000 0.218 104 A C 2.156 179.661 177.584 -0.132 0.000 1.175 104 A CA 1.719 53.579 52.037 -0.296 0.000 0.628 104 A CB -0.553 18.407 19.000 -0.066 0.000 0.814 104 A HN 0.603 nan 8.150 nan 0.000 0.444 105 E N -0.321 119.809 120.200 -0.117 0.000 2.150 105 E HA -0.042 4.309 4.350 0.002 0.000 0.193 105 E C 2.231 178.806 176.600 -0.042 0.000 0.985 105 E CA 0.727 57.098 56.400 -0.049 0.000 0.814 105 E CB -0.226 29.450 29.700 -0.039 0.000 0.752 105 E HN 0.632 nan 8.360 nan 0.000 0.466 106 A N 0.679 123.438 122.820 -0.103 0.000 1.930 106 A HA -0.155 4.167 4.320 0.002 0.000 0.217 106 A C 1.830 179.452 177.584 0.064 0.000 1.175 106 A CA 0.943 52.950 52.037 -0.050 0.000 0.627 106 A CB -0.793 18.149 19.000 -0.096 0.000 0.815 106 A HN 0.318 nan 8.150 nan 0.000 0.443 107 Y N -0.292 120.008 120.300 -0.000 0.000 2.165 107 Y HA -0.243 4.308 4.550 0.002 0.000 0.286 107 Y C 2.882 178.780 175.900 -0.003 0.000 1.155 107 Y CA 0.987 59.086 58.100 -0.002 0.000 1.164 107 Y CB -0.132 38.327 38.460 -0.002 0.000 0.978 107 Y HN 0.219 nan 8.280 nan 0.000 0.513 108 R N 0.230 120.827 120.500 0.162 0.000 2.096 108 R HA -0.163 4.178 4.340 0.002 0.000 0.235 108 R C 2.255 178.588 176.300 0.055 0.000 1.127 108 R CA 1.158 57.309 56.100 0.085 0.000 0.968 108 R CB -0.531 29.802 30.300 0.054 0.000 0.861 108 R HN 0.365 nan 8.270 nan 0.000 0.440 109 R N 0.982 121.511 120.500 0.047 0.000 2.081 109 R HA -0.049 4.292 4.340 0.002 0.000 0.235 109 R C 2.301 178.622 176.300 0.035 0.000 1.131 109 R CA 1.125 57.242 56.100 0.028 0.000 0.960 109 R CB -0.216 30.094 30.300 0.016 0.000 0.856 109 R HN 0.133 nan 8.270 nan 0.000 0.436 110 I N 0.827 121.432 120.570 0.059 0.000 2.226 110 I HA -0.265 3.907 4.170 0.002 0.000 0.245 110 I C 2.018 178.155 176.117 0.034 0.000 1.100 110 I CA 1.565 62.897 61.300 0.053 0.000 1.374 110 I CB -0.268 37.780 38.000 0.081 0.000 1.057 110 I HN 0.314 nan 8.210 nan 0.000 0.413 111 E N 0.570 120.792 120.200 0.037 0.000 2.077 111 E HA -0.228 4.123 4.350 0.002 0.000 0.193 111 E C 2.359 178.966 176.600 0.011 0.000 0.989 111 E CA 1.088 57.499 56.400 0.019 0.000 0.800 111 E CB -0.108 29.604 29.700 0.021 0.000 0.746 111 E HN 0.449 nan 8.360 nan 0.000 0.452 112 R N 0.513 121.020 120.500 0.013 0.000 2.073 112 R HA -0.095 4.246 4.340 0.002 0.000 0.234 112 R C 2.542 178.842 176.300 0.000 0.000 1.134 112 R CA 1.017 57.118 56.100 0.003 0.000 0.952 112 R CB -0.430 29.870 30.300 0.000 0.000 0.850 112 R HN 0.169 nan 8.270 nan 0.000 0.433 113 L N 0.178 121.403 121.223 0.004 0.000 2.131 113 L HA -0.163 4.178 4.340 0.002 0.000 0.210 113 L C 2.510 179.381 176.870 0.002 0.000 1.092 113 L CA 1.229 56.070 54.840 0.002 0.000 0.759 113 L CB -0.384 41.680 42.059 0.007 0.000 0.903 113 L HN 0.278 nan 8.230 nan 0.000 0.435 114 A N -1.044 121.778 122.820 0.003 0.000 2.072 114 A HA -0.071 4.250 4.320 0.002 0.000 0.216 114 A C 2.086 179.669 177.584 -0.002 0.000 1.156 114 A CA 1.541 53.579 52.037 0.001 0.000 0.701 114 A CB -0.306 18.694 19.000 0.001 0.000 0.816 114 A HN 0.471 nan 8.150 nan 0.000 0.458 115 T N -4.328 110.224 114.554 -0.003 0.000 3.041 115 T HA 0.271 4.622 4.350 0.002 0.000 0.276 115 T C 0.369 175.065 174.700 -0.007 0.000 0.948 115 T CA -0.032 62.065 62.100 -0.005 0.000 0.885 115 T CB -0.100 68.765 68.868 -0.005 0.000 1.175 115 T HN 0.320 nan 8.240 nan 0.000 0.529 116 Q N 1.382 121.177 119.800 -0.009 0.000 2.312 116 Q HA 0.491 4.833 4.340 0.002 0.000 0.263 116 Q C -0.602 175.388 176.000 -0.017 0.000 0.995 116 Q CA -0.896 54.899 55.803 -0.013 0.000 0.853 116 Q CB 1.461 30.190 28.738 -0.014 0.000 1.300 116 Q HN 0.293 nan 8.270 nan 0.000 0.448 117 R N 2.019 122.507 120.500 -0.020 0.000 2.734 117 R HA -0.031 4.310 4.340 0.002 0.000 0.266 117 R C 1.153 177.434 176.300 -0.032 0.000 1.044 117 R CA -0.310 55.776 56.100 -0.023 0.000 1.128 117 R CB 0.398 30.684 30.300 -0.024 0.000 1.010 117 R HN 0.657 nan 8.270 nan 0.000 0.461 118 L N 3.467 124.671 121.223 -0.032 0.000 2.013 118 L HA -0.246 4.095 4.340 0.002 0.000 0.212 118 L C 2.250 179.087 176.870 -0.055 0.000 1.073 118 L CA 1.985 56.802 54.840 -0.039 0.000 0.753 118 L CB -0.506 41.532 42.059 -0.036 0.000 0.890 118 L HN 0.624 nan 8.230 nan 0.000 0.432 119 K N -0.674 119.690 120.400 -0.060 0.000 2.074 119 K HA -0.218 4.103 4.320 0.002 0.000 0.209 119 K C 1.888 178.425 176.600 -0.105 0.000 1.048 119 K CA 1.955 58.190 56.287 -0.086 0.000 0.926 119 K CB -0.215 32.235 32.500 -0.083 0.000 0.713 119 K HN 0.560 nan 8.250 nan 0.000 0.444 120 N N 0.559 119.209 118.700 -0.084 0.000 2.188 120 N HA -0.093 4.649 4.740 0.002 0.000 0.184 120 N C 0.624 176.093 175.510 -0.068 0.000 1.018 120 N CA 0.618 53.619 53.050 -0.082 0.000 0.858 120 N CB 0.030 38.483 38.487 -0.056 0.000 0.989 120 N HN 0.195 nan 8.380 nan 0.000 0.426 124 A N 0.652 123.440 122.820 -0.053 0.000 1.902 124 A HA 0.299 4.620 4.320 0.002 0.000 0.217 124 A C 2.374 179.942 177.584 -0.028 0.000 1.181 124 A CA 2.519 54.537 52.037 -0.033 0.000 0.623 124 A CB -0.994 17.990 19.000 -0.027 0.000 0.818 124 A HN 1.632 nan 8.150 nan 0.000 0.443 125 A N -0.238 122.561 122.820 -0.034 0.000 1.902 125 A HA -0.048 4.273 4.320 0.002 0.000 0.217 125 A C 2.169 179.738 177.584 -0.025 0.000 1.181 125 A CA 1.513 53.532 52.037 -0.029 0.000 0.623 125 A CB -0.599 18.380 19.000 -0.036 0.000 0.818 125 A HN 0.476 nan 8.150 nan 0.000 0.443 126 L N -0.741 120.465 121.223 -0.028 0.000 2.056 126 L HA -0.163 4.178 4.340 0.002 0.000 0.207 126 L C 2.544 179.411 176.870 -0.006 0.000 1.078 126 L CA 1.009 55.839 54.840 -0.017 0.000 0.749 126 L CB -0.512 41.535 42.059 -0.020 0.000 0.901 126 L HN 0.371 nan 8.230 nan 0.000 0.433 127 L N -0.490 120.728 121.223 -0.008 0.000 2.093 127 L HA -0.205 4.136 4.340 0.002 0.000 0.208 127 L C 2.613 179.483 176.870 0.000 0.000 1.085 127 L CA 1.214 56.054 54.840 0.000 0.000 0.755 127 L CB -0.484 41.574 42.059 -0.001 0.000 0.904 127 L HN 0.340 nan 8.230 nan 0.000 0.435 128 E N 0.849 121.046 120.200 -0.005 0.000 2.051 128 E HA -0.232 4.119 4.350 0.002 0.000 0.192 128 E C 2.342 178.940 176.600 -0.004 0.000 0.991 128 E CA 1.191 57.588 56.400 -0.005 0.000 0.799 128 E CB -0.059 29.635 29.700 -0.010 0.000 0.748 128 E HN 0.441 nan 8.360 nan 0.000 0.449 129 L N 1.029 122.249 121.223 -0.006 0.000 2.191 129 L HA -0.141 4.200 4.340 0.002 0.000 0.212 129 L C 2.673 179.547 176.870 0.007 0.000 1.103 129 L CA 1.188 56.026 54.840 -0.004 0.000 0.769 129 L CB -0.410 41.646 42.059 -0.005 0.000 0.908 129 L HN 0.240 nan 8.230 nan 0.000 0.438 130 S N -0.883 114.824 115.700 0.012 0.000 2.507 130 S HA -0.144 4.327 4.470 0.002 0.000 0.235 130 S C 1.322 175.934 174.600 0.021 0.000 0.988 130 S CA 0.709 58.922 58.200 0.021 0.000 0.944 130 S CB -0.270 62.943 63.200 0.022 0.000 0.762 130 S HN 0.530 nan 8.310 nan 0.000 0.526 131 E N 1.747 121.955 120.200 0.014 0.000 2.419 131 E HA 0.127 4.478 4.350 0.002 0.000 0.190 131 E C 0.342 176.949 176.600 0.011 0.000 1.040 131 E CA 0.163 56.572 56.400 0.014 0.000 0.900 131 E CB 0.509 30.216 29.700 0.011 0.000 1.054 131 E HN 0.763 nan 8.360 nan 0.000 0.462 132 T N -2.928 111.632 114.554 0.009 0.000 2.926 132 T HA 0.286 4.637 4.350 0.002 0.000 0.289 132 T C -2.192 172.510 174.700 0.003 0.000 1.054 132 T CA -2.023 60.078 62.100 0.002 0.000 1.015 132 T CB 1.912 70.774 68.868 -0.009 0.000 1.167 132 T HN -0.289 nan 8.240 nan 0.000 0.526 133 P HA 0.106 nan 4.420 nan 0.000 0.239 133 P C 1.185 178.470 177.300 -0.025 0.000 1.184 133 P CA 0.363 63.457 63.100 -0.011 0.000 0.760 133 P CB -0.051 31.639 31.700 -0.017 0.000 0.884 134 L N -1.444 119.768 121.223 -0.019 0.000 2.554 134 L HA 0.162 4.504 4.340 0.002 0.000 0.226 134 L C 1.272 178.137 176.870 -0.009 0.000 1.137 134 L CA -0.011 54.814 54.840 -0.026 0.000 0.863 134 L CB -0.199 41.848 42.059 -0.020 0.000 0.985 134 L HN -0.036 nan 8.230 nan 0.000 0.451 135 A N -1.068 121.764 122.820 0.020 0.000 2.423 135 A HA 0.732 5.053 4.320 0.002 0.000 0.304 135 A C -0.814 176.863 177.584 0.156 0.000 1.104 135 A CA -0.459 51.629 52.037 0.084 0.000 0.757 135 A CB 1.234 20.277 19.000 0.071 0.000 1.313 135 A HN 0.309 nan 8.150 nan 0.000 0.423 136 H N -0.792 118.279 119.070 0.003 0.000 3.234 136 H HA 0.701 5.258 4.556 0.002 0.000 0.280 136 H C -1.239 174.090 175.328 0.002 0.000 1.601 136 H CA -0.315 55.734 56.048 0.001 0.000 1.198 136 H CB 0.330 30.092 29.762 -0.000 0.000 1.840 136 H HN 0.694 nan 8.280 nan 0.000 0.681 137 E N 0.351 120.332 120.200 -0.365 0.000 2.238 137 E HA 0.595 4.947 4.350 0.002 0.000 0.267 137 E C -1.253 175.046 176.600 -0.501 0.000 0.887 137 E CA -0.824 55.370 56.400 -0.343 0.000 0.769 137 E CB 2.871 32.483 29.700 -0.145 0.000 1.187 137 E HN 0.586 nan 8.360 nan 0.000 0.416 138 E N 1.872 121.886 120.200 -0.309 0.000 2.263 138 E HA 0.196 4.547 4.350 0.002 0.000 0.268 138 E C -0.957 175.576 176.600 -0.112 0.000 0.884 138 E CA -0.831 55.440 56.400 -0.214 0.000 0.766 138 E CB 1.637 31.233 29.700 -0.173 0.000 1.196 138 E HN 0.751 nan 8.360 nan 0.000 0.416 139 E N 1.042 121.193 120.200 -0.083 0.000 2.722 139 E HA -0.304 4.047 4.350 0.002 0.000 0.265 139 E C 0.635 177.207 176.600 -0.048 0.000 1.081 139 E CA 0.432 56.800 56.400 -0.053 0.000 0.781 139 E CB -1.522 28.153 29.700 -0.042 0.000 1.372 139 E HN 1.075 nan 8.360 nan 0.000 0.423 140 G N -0.447 108.319 108.800 -0.058 0.000 2.162 140 G HA2 -0.339 3.622 3.960 0.002 0.000 0.260 140 G HA3 -0.339 3.622 3.960 0.002 0.000 0.260 140 G C 0.069 174.946 174.900 -0.040 0.000 0.976 140 G CA 0.818 45.891 45.100 -0.044 0.000 0.655 140 G HN 0.114 nan 8.290 nan 0.000 0.533 141 K N 0.079 120.450 120.400 -0.049 0.000 2.318 141 K HA 0.632 4.953 4.320 0.002 0.000 0.249 141 K C 0.322 176.896 176.600 -0.042 0.000 0.942 141 K CA -0.880 55.388 56.287 -0.032 0.000 0.808 141 K CB 2.455 34.944 32.500 -0.018 0.000 1.189 141 K HN 0.092 nan 8.250 nan 0.000 0.428 142 V N 2.129 122.034 119.914 -0.016 0.000 2.585 142 V HA 0.082 4.203 4.120 0.002 0.000 0.296 142 V C 0.124 176.228 176.094 0.017 0.000 1.035 142 V CA -0.277 62.022 62.300 -0.002 0.000 1.084 142 V CB 0.914 32.748 31.823 0.019 0.000 0.953 142 V HN 0.355 nan 8.190 nan 0.000 0.483 143 V N 6.767 126.708 119.914 0.046 0.000 2.483 143 V HA 0.450 4.571 4.120 0.002 0.000 0.297 143 V C -0.230 175.953 176.094 0.147 0.000 1.027 143 V CA -0.502 61.854 62.300 0.094 0.000 0.855 143 V CB 1.691 33.577 31.823 0.106 0.000 0.995 143 V HN 0.627 nan 8.190 nan 0.000 0.424 144 L N 4.386 125.667 121.223 0.096 0.000 2.309 144 L HA 0.572 4.913 4.340 0.002 0.000 0.282 144 L C 0.213 177.121 176.870 0.063 0.000 1.036 144 L CA -0.565 54.319 54.840 0.073 0.000 0.806 144 L CB 1.498 43.586 42.059 0.048 0.000 1.220 144 L HN 0.555 nan 8.230 nan 0.000 0.429 145 K N 3.392 123.814 120.400 0.036 0.000 2.263 145 K HA 0.666 4.988 4.320 0.002 0.000 0.282 145 K C -1.021 175.592 176.600 0.021 0.000 1.089 145 K CA -0.168 56.132 56.287 0.022 0.000 0.907 145 K CB 0.686 33.177 32.500 -0.015 0.000 1.148 145 K HN 0.759 nan 8.250 nan 0.000 0.470 146 A N 2.946 125.790 122.820 0.040 0.000 2.518 146 A HA 0.265 4.586 4.320 0.002 0.000 0.295 146 A C -0.378 177.251 177.584 0.074 0.000 1.052 146 A CA -0.862 51.198 52.037 0.039 0.000 0.824 146 A CB 0.773 19.791 19.000 0.029 0.000 1.325 146 A HN 0.743 nan 8.150 nan 0.000 0.394 147 T N -0.432 114.160 114.554 0.063 0.000 2.788 147 T HA 0.374 4.725 4.350 0.002 0.000 0.287 147 T C 1.045 175.846 174.700 0.168 0.000 1.007 147 T CA 0.268 62.421 62.100 0.089 0.000 1.005 147 T CB 0.313 69.201 68.868 0.034 0.000 1.012 147 T HN 0.639 nan 8.240 nan 0.000 0.530 148 H N -0.122 118.941 119.070 -0.012 0.000 2.421 148 H HA -0.081 4.476 4.556 0.002 0.000 0.298 148 H C 1.506 176.824 175.328 -0.017 0.000 1.087 148 H CA 1.130 57.170 56.048 -0.013 0.000 1.330 148 H CB 0.236 29.989 29.762 -0.015 0.000 1.388 148 H HN 0.654 nan 8.280 nan 0.000 0.526 149 D N 0.742 121.205 120.400 0.106 0.000 2.144 149 D HA -0.109 4.532 4.640 0.002 0.000 0.200 149 D C 1.844 178.154 176.300 0.017 0.000 0.978 149 D CA 0.890 54.915 54.000 0.041 0.000 0.833 149 D CB -0.063 40.748 40.800 0.017 0.000 0.961 149 D HN 0.563 nan 8.370 nan 0.000 0.470 150 E N 0.338 120.549 120.200 0.018 0.000 2.107 150 E HA -0.053 4.298 4.350 0.002 0.000 0.191 150 E C 2.358 178.954 176.600 -0.008 0.000 0.982 150 E CA 0.288 56.686 56.400 -0.002 0.000 0.809 150 E CB 0.030 29.728 29.700 -0.002 0.000 0.756 150 E HN 0.257 nan 8.360 nan 0.000 0.459 151 L N 0.590 121.812 121.223 -0.002 0.000 2.141 151 L HA -0.127 4.214 4.340 0.002 0.000 0.209 151 L C 2.569 179.418 176.870 -0.036 0.000 1.094 151 L CA 0.781 55.604 54.840 -0.029 0.000 0.763 151 L CB -0.419 41.603 42.059 -0.061 0.000 0.908 151 L HN 0.137 nan 8.230 nan 0.000 0.437 152 A N 0.192 122.997 122.820 -0.025 0.000 1.902 152 A HA -0.157 4.164 4.320 0.002 0.000 0.217 152 A C 2.526 180.098 177.584 -0.020 0.000 1.181 152 A CA 1.694 53.718 52.037 -0.023 0.000 0.623 152 A CB -0.628 18.366 19.000 -0.009 0.000 0.818 152 A HN 0.386 nan 8.150 nan 0.000 0.443 153 A N -0.296 122.513 122.820 -0.018 0.000 1.969 153 A HA 0.224 4.546 4.320 0.002 0.000 0.218 153 A C 2.438 180.008 177.584 -0.023 0.000 1.169 153 A CA 1.827 53.852 52.037 -0.020 0.000 0.635 153 A CB -0.831 18.154 19.000 -0.025 0.000 0.810 153 A HN 0.991 nan 8.150 nan 0.000 0.445 154 A N -0.167 122.637 122.820 -0.027 0.000 1.930 154 A HA 0.035 4.356 4.320 0.002 0.000 0.217 154 A C 1.979 179.546 177.584 -0.027 0.000 1.175 154 A CA 1.929 53.949 52.037 -0.029 0.000 0.627 154 A CB -0.817 18.165 19.000 -0.030 0.000 0.815 154 A HN 1.147 nan 8.150 nan 0.000 0.443 155 V N -4.025 115.872 119.914 -0.028 0.000 3.542 155 V HA 0.546 4.667 4.120 0.002 0.000 0.296 155 V C 1.129 177.211 176.094 -0.020 0.000 1.364 155 V CA 0.333 62.617 62.300 -0.027 0.000 1.118 155 V CB -0.892 30.910 31.823 -0.036 0.000 0.972 155 V HN 1.463 nan 8.190 nan 0.000 0.430 156 G N 0.481 109.272 108.800 -0.016 0.000 2.295 156 G HA2 -0.244 3.717 3.960 0.002 0.000 0.287 156 G HA3 -0.244 3.717 3.960 0.002 0.000 0.287 156 G C 0.048 174.942 174.900 -0.010 0.000 1.055 156 G CA 0.796 45.891 45.100 -0.009 0.000 0.922 156 G HN 1.067 nan 8.290 nan 0.000 0.503 157 S N -2.106 113.586 115.700 -0.014 0.000 2.855 157 S HA 0.876 5.347 4.470 0.002 0.000 0.308 157 S C 0.312 174.906 174.600 -0.010 0.000 1.077 157 S CA 0.274 58.466 58.200 -0.014 0.000 0.896 157 S CB 1.794 64.981 63.200 -0.022 0.000 1.339 157 S HN 1.659 nan 8.310 nan 0.000 0.602 158 V N 0.523 120.431 119.914 -0.009 0.000 2.960 158 V HA 0.660 4.781 4.120 0.002 0.000 0.315 158 V C 1.371 177.465 176.094 -0.000 0.000 1.087 158 V CA -0.739 61.559 62.300 -0.003 0.000 0.982 158 V CB 1.347 33.170 31.823 -0.000 0.000 1.039 158 V HN 1.015 nan 8.190 nan 0.000 0.437 159 R N 0.427 120.933 120.500 0.011 0.000 2.112 159 R HA -0.248 4.093 4.340 0.002 0.000 0.242 159 R C 2.054 178.373 176.300 0.033 0.000 1.137 159 R CA 2.733 58.851 56.100 0.030 0.000 0.944 159 R CB -0.279 30.043 30.300 0.036 0.000 0.857 159 R HN 1.022 nan 8.270 nan 0.000 0.435 160 E N -0.845 119.368 120.200 0.021 0.000 2.058 160 E HA -0.171 4.180 4.350 0.002 0.000 0.194 160 E C 1.565 178.170 176.600 0.009 0.000 0.997 160 E CA 2.047 58.459 56.400 0.020 0.000 0.801 160 E CB -0.020 29.687 29.700 0.012 0.000 0.746 160 E HN 0.424 nan 8.360 nan 0.000 0.450 161 T N 0.275 114.827 114.554 -0.003 0.000 2.821 161 T HA -0.100 4.251 4.350 0.002 0.000 0.267 161 T C 1.921 176.601 174.700 -0.032 0.000 1.046 161 T CA 1.128 63.220 62.100 -0.014 0.000 1.139 161 T CB -0.110 68.748 68.868 -0.016 0.000 0.871 161 T HN 0.025 nan 8.240 nan 0.000 0.454 162 V N 1.706 121.594 119.914 -0.044 0.000 2.358 162 V HA -0.173 3.949 4.120 0.002 0.000 0.246 162 V C 2.805 178.814 176.094 -0.143 0.000 1.047 162 V CA 1.921 64.162 62.300 -0.099 0.000 1.035 162 V CB -1.133 30.624 31.823 -0.111 0.000 0.658 162 V HN 0.512 nan 8.190 nan 0.000 0.452 163 T N -0.284 114.235 114.554 -0.059 0.000 2.720 163 T HA -0.228 4.124 4.350 0.002 0.000 0.268 163 T C 1.917 176.621 174.700 0.007 0.000 1.037 163 T CA 1.577 63.693 62.100 0.025 0.000 1.144 163 T CB -0.209 68.757 68.868 0.162 0.000 0.864 163 T HN 0.485 nan 8.240 nan 0.000 0.444 164 K N 0.398 120.797 120.400 -0.003 0.000 2.057 164 K HA 0.014 4.336 4.320 0.002 0.000 0.206 164 K C 2.334 178.924 176.600 -0.017 0.000 1.050 164 K CA 0.766 57.053 56.287 -0.001 0.000 0.935 164 K CB -0.305 32.194 32.500 -0.001 0.000 0.715 164 K HN 0.136 nan 8.250 nan 0.000 0.439 165 V N 1.853 121.742 119.914 -0.042 0.000 2.358 165 V HA -0.226 3.895 4.120 0.002 0.000 0.246 165 V C 2.185 178.244 176.094 -0.059 0.000 1.047 165 V CA 1.311 63.580 62.300 -0.053 0.000 1.035 165 V CB -0.325 31.455 31.823 -0.071 0.000 0.658 165 V HN 0.277 nan 8.190 nan 0.000 0.452 166 I N 1.032 121.547 120.570 -0.092 0.000 2.286 166 I HA -0.152 4.019 4.170 0.002 0.000 0.248 166 I C 2.603 178.718 176.117 -0.003 0.000 1.115 166 I CA 1.957 63.207 61.300 -0.084 0.000 1.392 166 I CB -1.822 36.051 38.000 -0.211 0.000 1.065 166 I HN 0.384 nan 8.210 nan 0.000 0.418 167 G N 0.239 109.048 108.800 0.016 0.000 2.418 167 G HA2 -0.279 3.682 3.960 0.002 0.000 0.217 167 G HA3 -0.279 3.682 3.960 0.002 0.000 0.217 167 G C 1.627 176.551 174.900 0.040 0.000 1.158 167 G CA 0.822 45.947 45.100 0.042 0.000 0.771 167 G HN 0.485 nan 8.290 nan 0.000 0.545 168 E N -0.022 120.195 120.200 0.029 0.000 2.072 168 E HA -0.027 4.324 4.350 0.002 0.000 0.191 168 E C 2.497 179.145 176.600 0.079 0.000 0.985 168 E CA 0.434 56.860 56.400 0.043 0.000 0.801 168 E CB -0.214 29.501 29.700 0.025 0.000 0.750 168 E HN 0.433 nan 8.360 nan 0.000 0.452 169 L N 0.414 121.675 121.223 0.063 0.000 2.131 169 L HA -0.172 4.169 4.340 0.002 0.000 0.210 169 L C 2.598 179.579 176.870 0.185 0.000 1.092 169 L CA 1.052 55.970 54.840 0.131 0.000 0.759 169 L CB -0.399 41.666 42.059 0.010 0.000 0.903 169 L HN 0.246 nan 8.230 nan 0.000 0.435 170 A N 0.002 122.886 122.820 0.106 0.000 1.872 170 A HA -0.162 4.159 4.320 0.002 0.000 0.214 170 A C 2.370 180.000 177.584 0.076 0.000 1.187 170 A CA 1.156 53.248 52.037 0.091 0.000 0.614 170 A CB -0.410 18.634 19.000 0.074 0.000 0.826 170 A HN 0.276 nan 8.150 nan 0.000 0.442 171 R N -0.118 120.423 120.500 0.067 0.000 2.120 171 R HA -0.124 4.217 4.340 0.002 0.000 0.234 171 R C 1.677 178.002 176.300 0.042 0.000 1.123 171 R CA 1.537 57.666 56.100 0.048 0.000 0.975 171 R CB -0.240 30.085 30.300 0.042 0.000 0.866 171 R HN 0.669 nan 8.270 nan 0.000 0.446 172 E N -0.896 119.349 120.200 0.075 0.000 2.435 172 E HA 0.026 4.378 4.350 0.002 0.000 0.195 172 E C 0.834 177.390 176.600 -0.073 0.000 1.029 172 E CA 0.434 56.857 56.400 0.037 0.000 0.865 172 E CB 0.472 30.262 29.700 0.151 0.000 0.833 172 E HN 0.535 nan 8.360 nan 0.000 0.510 173 G N 0.505 109.294 108.800 -0.018 0.000 2.141 173 G HA2 -0.306 3.655 3.960 0.002 0.000 0.231 173 G HA3 -0.306 3.655 3.960 0.002 0.000 0.231 173 G C 0.444 175.295 174.900 -0.082 0.000 0.984 173 G CA 0.193 45.252 45.100 -0.068 0.000 0.660 173 G HN 0.289 nan 8.290 nan 0.000 0.525 174 Y N 0.384 120.687 120.300 0.005 0.000 2.337 174 Y HA 0.373 4.924 4.550 0.002 0.000 0.293 174 Y C 1.949 177.853 175.900 0.006 0.000 1.123 174 Y CA 1.539 59.642 58.100 0.004 0.000 1.201 174 Y CB 0.159 38.620 38.460 0.001 0.000 1.011 174 Y HN 0.668 nan 8.280 nan 0.000 0.545 175 I N -3.587 117.089 120.570 0.176 0.000 3.279 175 I HA 0.597 4.768 4.170 0.002 0.000 0.315 175 I C -1.023 175.143 176.117 0.083 0.000 1.225 175 I CA -1.512 59.853 61.300 0.108 0.000 0.947 175 I CB 2.573 40.629 38.000 0.094 0.000 1.293 175 I HN -0.394 nan 8.210 nan 0.000 0.468 176 R N 1.052 121.596 120.500 0.073 0.000 2.686 176 R HA 0.683 5.025 4.340 0.002 0.000 0.286 176 R C -1.290 175.064 176.300 0.091 0.000 0.969 176 R CA -0.808 55.336 56.100 0.074 0.000 0.898 176 R CB 2.244 32.581 30.300 0.061 0.000 1.183 176 R HN 0.786 nan 8.270 nan 0.000 0.456 177 S N 0.699 116.463 115.700 0.107 0.000 2.538 177 S HA 0.863 5.334 4.470 0.002 0.000 0.288 177 S C -1.019 173.665 174.600 0.140 0.000 1.108 177 S CA -0.369 57.914 58.200 0.137 0.000 0.971 177 S CB 1.858 65.162 63.200 0.173 0.000 1.041 177 S HN 0.869 nan 8.310 nan 0.000 0.483 178 G N 2.096 110.992 108.800 0.160 0.000 2.384 178 G HA2 0.408 4.369 3.960 0.002 0.000 0.300 178 G HA3 0.408 4.369 3.960 0.002 0.000 0.300 178 G C -1.316 173.763 174.900 0.300 0.000 1.582 178 G CA -0.471 44.735 45.100 0.176 0.000 0.875 178 G HN 1.020 nan 8.290 nan 0.000 0.628 179 Y N -0.779 119.508 120.300 -0.021 0.000 3.305 179 Y HA -0.146 4.405 4.550 0.002 0.000 0.212 179 Y C 2.003 177.895 175.900 -0.012 0.000 1.248 179 Y CA 1.988 60.077 58.100 -0.018 0.000 1.359 179 Y CB -1.434 37.023 38.460 -0.004 0.000 1.407 179 Y HN 2.559 nan 8.280 nan 0.000 0.572 180 G N -0.716 108.126 108.800 0.070 0.000 2.153 180 G HA2 -0.321 3.640 3.960 0.002 0.000 0.252 180 G HA3 -0.321 3.640 3.960 0.002 0.000 0.252 180 G C 0.162 175.117 174.900 0.092 0.000 0.994 180 G CA 0.550 45.687 45.100 0.061 0.000 0.698 180 G HN 0.540 nan 8.290 nan 0.000 0.521 181 K N -0.686 119.787 120.400 0.122 0.000 2.443 181 K HA 0.778 5.100 4.320 0.002 0.000 0.251 181 K C -0.610 176.062 176.600 0.119 0.000 0.972 181 K CA -1.146 55.208 56.287 0.112 0.000 0.833 181 K CB 1.979 34.545 32.500 0.110 0.000 1.317 181 K HN 0.012 nan 8.250 nan 0.000 0.441 182 I N 2.110 122.738 120.570 0.097 0.000 2.447 182 I HA 0.225 4.396 4.170 0.002 0.000 0.287 182 I C -0.665 175.495 176.117 0.072 0.000 1.023 182 I CA -0.439 60.913 61.300 0.087 0.000 1.083 182 I CB 1.701 39.740 38.000 0.066 0.000 1.245 182 I HN 0.658 nan 8.210 nan 0.000 0.434 183 Q N 6.433 126.274 119.800 0.068 0.000 2.314 183 Q HA 0.547 4.888 4.340 0.002 0.000 0.259 183 Q C -1.395 174.635 176.000 0.050 0.000 0.951 183 Q CA -0.642 55.192 55.803 0.051 0.000 0.909 183 Q CB 1.548 30.311 28.738 0.041 0.000 1.236 183 Q HN 0.575 nan 8.270 nan 0.000 0.444 184 L N 6.085 127.334 121.223 0.044 0.000 2.278 184 L HA 0.177 4.518 4.340 0.002 0.000 0.287 184 L C 0.684 177.580 176.870 0.043 0.000 1.072 184 L CA -0.167 54.703 54.840 0.051 0.000 0.819 184 L CB 0.561 42.647 42.059 0.045 0.000 1.176 184 L HN 0.770 nan 8.230 nan 0.000 0.435 185 L N 1.379 122.634 121.223 0.054 0.000 2.286 185 L HA 0.158 4.500 4.340 0.002 0.000 0.203 185 L C 0.483 177.369 176.870 0.026 0.000 1.068 185 L CA 0.598 55.457 54.840 0.031 0.000 0.811 185 L CB 0.107 42.179 42.059 0.021 0.000 0.989 185 L HN 0.601 nan 8.230 nan 0.000 0.467 186 D N 0.110 120.543 120.400 0.055 0.000 2.432 186 D HA 0.225 4.866 4.640 0.002 0.000 0.265 186 D C 0.920 177.282 176.300 0.102 0.000 1.160 186 D CA -0.116 53.914 54.000 0.050 0.000 0.911 186 D CB 0.846 41.636 40.800 -0.015 0.000 1.052 186 D HN -0.010 nan 8.370 nan 0.000 0.508 187 L N 2.197 123.458 121.223 0.064 0.000 2.046 187 L HA -0.094 4.247 4.340 0.002 0.000 0.208 187 L C 2.383 179.291 176.870 0.064 0.000 1.077 187 L CA 0.895 55.771 54.840 0.060 0.000 0.747 187 L CB -0.134 41.947 42.059 0.036 0.000 0.896 187 L HN 0.307 nan 8.230 nan 0.000 0.432 188 K N 0.232 120.664 120.400 0.054 0.000 2.057 188 K HA -0.131 4.190 4.320 0.002 0.000 0.206 188 K C 2.059 178.710 176.600 0.085 0.000 1.050 188 K CA 1.328 57.646 56.287 0.052 0.000 0.935 188 K CB -0.248 32.272 32.500 0.033 0.000 0.715 188 K HN 0.315 nan 8.250 nan 0.000 0.439 189 G N 1.107 109.984 108.800 0.129 0.000 2.402 189 G HA2 -0.208 3.753 3.960 0.002 0.000 0.216 189 G HA3 -0.208 3.753 3.960 0.002 0.000 0.216 189 G C 1.453 176.535 174.900 0.304 0.000 1.162 189 G CA 0.583 45.839 45.100 0.260 0.000 0.777 189 G HN 0.198 nan 8.290 nan 0.000 0.539 190 L N 0.080 121.435 121.223 0.221 0.000 2.093 190 L HA -0.013 4.329 4.340 0.002 0.000 0.208 190 L C 2.792 179.669 176.870 0.012 0.000 1.085 190 L CA 1.405 56.272 54.840 0.046 0.000 0.755 190 L CB -0.272 41.813 42.059 0.044 0.000 0.904 190 L HN 0.223 nan 8.230 nan 0.000 0.435 191 K N 0.571 120.994 120.400 0.039 0.000 2.097 191 K HA -0.206 4.115 4.320 0.002 0.000 0.206 191 K C 1.869 178.481 176.600 0.019 0.000 1.049 191 K CA 1.498 57.798 56.287 0.022 0.000 0.933 191 K CB 0.054 32.570 32.500 0.027 0.000 0.717 191 K HN 0.342 nan 8.250 nan 0.000 0.442 192 E N 0.597 120.821 120.200 0.039 0.000 2.110 192 E HA -0.175 4.177 4.350 0.002 0.000 0.193 192 E C 2.082 178.691 176.600 0.015 0.000 0.988 192 E CA 1.115 57.537 56.400 0.036 0.000 0.804 192 E CB -0.028 29.709 29.700 0.063 0.000 0.745 192 E HN 0.308 nan 8.360 nan 0.000 0.458 193 L N 0.452 121.671 121.223 -0.007 0.000 2.056 193 L HA -0.124 4.217 4.340 0.002 0.000 0.207 193 L C 2.575 179.415 176.870 -0.050 0.000 1.078 193 L CA 0.885 55.691 54.840 -0.057 0.000 0.749 193 L CB -0.432 41.527 42.059 -0.168 0.000 0.901 193 L HN 0.146 nan 8.230 nan 0.000 0.433 194 A N -0.201 122.592 122.820 -0.044 0.000 2.019 194 A HA -0.194 4.127 4.320 0.002 0.000 0.219 194 A C 1.939 179.512 177.584 -0.018 0.000 1.164 194 A CA 1.492 53.509 52.037 -0.033 0.000 0.644 194 A CB -0.344 18.640 19.000 -0.026 0.000 0.805 194 A HN 0.492 nan 8.150 nan 0.000 0.449 195 E N -0.553 119.641 120.200 -0.009 0.000 2.474 195 E HA 0.127 4.478 4.350 0.002 0.000 0.195 195 E C 0.101 176.699 176.600 -0.003 0.000 1.039 195 E CA 0.013 56.411 56.400 -0.003 0.000 0.881 195 E CB 0.283 29.985 29.700 0.003 0.000 0.970 195 E HN 0.373 nan 8.360 nan 0.000 0.486 196 S N -0.151 115.544 115.700 -0.008 0.000 2.532 196 S HA 0.290 4.761 4.470 0.002 0.000 0.301 196 S C 0.688 175.281 174.600 -0.012 0.000 1.083 196 S CA -0.724 57.472 58.200 -0.007 0.000 1.025 196 S CB 1.327 64.525 63.200 -0.003 0.000 1.056 196 S HN 0.034 nan 8.310 nan 0.000 0.494 197 R N 2.171 122.666 120.500 -0.008 0.000 2.189 197 R HA 0.197 4.538 4.340 0.002 0.000 0.223 197 R C 1.290 177.582 176.300 -0.013 0.000 1.092 197 R CA 0.798 56.892 56.100 -0.010 0.000 0.989 197 R CB -0.551 29.745 30.300 -0.007 0.000 0.876 197 R HN 0.962 nan 8.270 nan 0.000 0.457 198 G N 0.000 108.793 108.800 -0.012 0.000 5.446 198 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 198 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 198 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 198 G HN 0.000 nan 8.290 nan 0.000 0.925