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 1za3_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFSIY SYSIHWVRQA PGKGLEWVAS DATA SEQUENCE IPYSGYTSYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcSRYSSYYM DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPSXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.559 176.600 -0.069 0.000 1.382 1 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 1 E CB 0.000 29.693 29.700 -0.011 0.000 0.812 2 V N 3.355 123.164 119.914 -0.175 0.000 2.655 2 V HA 0.118 4.237 4.120 -0.001 0.000 0.300 2 V C 0.148 176.113 176.094 -0.215 0.000 1.044 2 V CA 0.666 62.788 62.300 -0.296 0.000 1.095 2 V CB 0.663 31.904 31.823 -0.970 0.000 0.952 2 V HN 0.655 nan 8.190 nan 0.000 0.485 3 Q N 3.991 123.741 119.800 -0.083 0.000 2.472 3 Q HA 0.677 5.016 4.340 -0.001 0.000 0.281 3 Q C -1.963 174.052 176.000 0.025 0.000 0.997 3 Q CA -1.040 54.745 55.803 -0.029 0.000 0.828 3 Q CB 2.008 30.745 28.738 -0.002 0.000 1.443 3 Q HN 0.423 nan 8.270 nan 0.000 0.390 4 L N 1.771 123.019 121.223 0.042 0.000 2.445 4 L HA 0.348 4.687 4.340 -0.001 0.000 0.252 4 L C -0.986 175.897 176.870 0.022 0.000 1.105 4 L CA -0.418 54.436 54.840 0.024 0.000 0.943 4 L CB 1.930 44.004 42.059 0.025 0.000 1.277 4 L HN 0.546 nan 8.230 nan 0.000 0.465 5 V N 2.931 122.853 119.914 0.012 0.000 2.446 5 V HA 0.121 4.240 4.120 -0.001 0.000 0.276 5 V C 0.659 176.770 176.094 0.028 0.000 1.030 5 V CA -0.399 61.918 62.300 0.029 0.000 1.033 5 V CB 0.215 32.049 31.823 0.018 0.000 0.993 5 V HN 0.683 nan 8.190 nan 0.000 0.477 6 E N 4.648 124.890 120.200 0.070 0.000 2.232 6 E HA 0.793 5.142 4.350 -0.001 0.000 0.265 6 E C -0.675 175.989 176.600 0.106 0.000 1.001 6 E CA -0.692 55.777 56.400 0.116 0.000 0.870 6 E CB 2.076 31.907 29.700 0.218 0.000 1.175 6 E HN 0.581 nan 8.360 nan 0.000 0.407 7 S N -1.307 114.461 115.700 0.113 0.000 2.615 7 S HA 0.670 5.139 4.470 -0.001 0.000 0.269 7 S C 0.468 175.092 174.600 0.040 0.000 1.161 7 S CA -0.516 57.720 58.200 0.060 0.000 0.817 7 S CB 1.278 64.503 63.200 0.041 0.000 1.131 7 S HN 1.156 nan 8.310 nan 0.000 0.467 8 G N -0.407 108.393 108.800 0.000 0.000 2.213 8 G HA2 -0.011 3.948 3.960 -0.001 0.000 0.226 8 G HA3 -0.011 3.948 3.960 -0.001 0.000 0.226 8 G C 0.638 175.486 174.900 -0.086 0.000 0.992 8 G CA 0.195 45.272 45.100 -0.038 0.000 0.632 8 G HN 1.470 nan 8.290 nan 0.000 0.511 9 G N -0.403 108.348 108.800 -0.080 0.000 2.712 9 G HA2 0.679 4.638 3.960 -0.001 0.000 0.258 9 G HA3 0.679 4.638 3.960 -0.001 0.000 0.258 9 G C 0.876 175.720 174.900 -0.094 0.000 1.241 9 G CA 1.437 46.467 45.100 -0.116 0.000 0.923 9 G HN 1.921 nan 8.290 nan 0.000 0.548 10 G N -1.756 106.987 108.800 -0.095 0.000 2.291 10 G HA2 0.226 4.185 3.960 -0.001 0.000 0.249 10 G HA3 0.226 4.185 3.960 -0.001 0.000 0.249 10 G C -1.245 173.622 174.900 -0.055 0.000 1.340 10 G CA -0.381 44.677 45.100 -0.070 0.000 1.017 10 G HN 1.053 nan 8.290 nan 0.000 0.470 11 L N 1.513 122.721 121.223 -0.025 0.000 2.276 11 L HA 0.706 5.045 4.340 -0.001 0.000 0.286 11 L C 0.028 176.907 176.870 0.016 0.000 1.061 11 L CA -0.448 54.405 54.840 0.022 0.000 0.807 11 L CB 0.545 42.652 42.059 0.080 0.000 1.177 11 L HN 0.789 nan 8.230 nan 0.000 0.429 12 V N 2.883 122.809 119.914 0.020 0.000 2.962 12 V HA 0.480 4.599 4.120 -0.001 0.000 0.313 12 V C -0.292 175.820 176.094 0.030 0.000 1.099 12 V CA -1.119 61.184 62.300 0.005 0.000 0.971 12 V CB 1.800 33.603 31.823 -0.035 0.000 1.028 12 V HN 0.705 nan 8.190 nan 0.000 0.430 13 Q N 1.648 121.459 119.800 0.018 0.000 2.340 13 Q HA 0.356 4.695 4.340 -0.001 0.000 0.249 13 Q C -2.489 173.521 176.000 0.017 0.000 0.957 13 Q CA -1.578 54.239 55.803 0.022 0.000 0.882 13 Q CB 0.938 29.682 28.738 0.011 0.000 1.235 13 Q HN 0.497 nan 8.270 nan 0.000 0.439 14 P HA -0.020 nan 4.420 nan 0.000 0.266 14 P C 0.067 177.375 177.300 0.012 0.000 1.195 14 P CA 0.647 63.761 63.100 0.024 0.000 0.768 14 P CB 0.316 32.032 31.700 0.027 0.000 0.838 15 G N 1.481 110.288 108.800 0.012 0.000 2.289 15 G HA2 0.060 4.020 3.960 -0.001 0.000 0.280 15 G HA3 0.060 4.020 3.960 -0.001 0.000 0.280 15 G C 0.249 175.143 174.900 -0.009 0.000 1.089 15 G CA -0.269 44.833 45.100 0.004 0.000 0.939 15 G HN 0.892 nan 8.290 nan 0.000 0.499 16 G N -1.249 107.541 108.800 -0.017 0.000 2.659 16 G HA2 0.808 4.767 3.960 -0.001 0.000 0.296 16 G HA3 0.808 4.767 3.960 -0.001 0.000 0.296 16 G C -0.156 174.703 174.900 -0.068 0.000 1.369 16 G CA 0.560 45.638 45.100 -0.037 0.000 0.937 16 G HN 1.438 nan 8.290 nan 0.000 0.485 17 S N 0.306 115.957 115.700 -0.082 0.000 2.592 17 S HA 0.701 5.170 4.470 -0.001 0.000 0.271 17 S C -0.272 174.239 174.600 -0.148 0.000 1.326 17 S CA -0.401 57.726 58.200 -0.121 0.000 1.024 17 S CB 0.695 63.833 63.200 -0.103 0.000 0.921 17 S HN 0.750 nan 8.310 nan 0.000 0.527 18 L N 3.143 124.240 121.223 -0.210 0.000 2.973 18 L HA 0.308 4.647 4.340 -0.001 0.000 0.254 18 L C -0.846 175.845 176.870 -0.298 0.000 0.947 18 L CA -0.215 54.484 54.840 -0.235 0.000 1.064 18 L CB 1.733 43.634 42.059 -0.263 0.000 1.534 18 L HN 0.965 nan 8.230 nan 0.000 0.504 19 R N 3.740 124.109 120.500 -0.218 0.000 2.265 19 R HA 0.680 5.019 4.340 -0.001 0.000 0.319 19 R C -1.368 174.824 176.300 -0.181 0.000 1.006 19 R CA -0.465 55.515 56.100 -0.200 0.000 0.880 19 R CB 1.189 31.427 30.300 -0.104 0.000 1.077 19 R HN 0.424 nan 8.270 nan 0.000 0.454 20 L N 2.218 123.275 121.223 -0.276 0.000 2.360 20 L HA 0.500 4.840 4.340 -0.001 0.000 0.271 20 L C -0.207 176.641 176.870 -0.036 0.000 1.057 20 L CA -0.017 54.671 54.840 -0.252 0.000 0.803 20 L CB 1.952 43.637 42.059 -0.622 0.000 1.207 20 L HN 0.656 nan 8.230 nan 0.000 0.445 21 S N 0.513 116.290 115.700 0.128 0.000 2.672 21 S HA 0.394 4.863 4.470 -0.001 0.000 0.291 21 S C -1.300 173.394 174.600 0.157 0.000 1.145 21 S CA -0.522 57.726 58.200 0.081 0.000 1.013 21 S CB 0.871 64.107 63.200 0.060 0.000 1.017 21 S HN 0.684 nan 8.310 nan 0.000 0.487 22 c N 5.830 124.470 118.600 0.066 0.000 2.301 22 c HA 0.810 5.380 4.570 -0.001 0.000 0.313 22 c C 0.455 174.450 174.090 -0.158 0.000 1.121 22 c CA -0.518 55.780 56.329 -0.051 0.000 1.507 22 c CB -1.415 40.911 42.510 -0.306 0.000 1.975 22 c HN 0.912 nan 8.230 nan 0.000 0.425 23 A N 5.018 127.771 122.820 -0.112 0.000 2.316 23 A HA 0.683 5.002 4.320 -0.001 0.000 0.311 23 A C 0.481 177.992 177.584 -0.122 0.000 1.339 23 A CA 0.042 52.007 52.037 -0.120 0.000 0.960 23 A CB 0.123 19.079 19.000 -0.073 0.000 1.152 23 A HN 1.498 nan 8.150 nan 0.000 0.547 24 A N 3.223 125.930 122.820 -0.189 0.000 2.289 24 A HA 0.663 4.982 4.320 -0.001 0.000 0.298 24 A C 0.488 177.898 177.584 -0.289 0.000 1.208 24 A CA 0.071 51.943 52.037 -0.276 0.000 0.845 24 A CB 0.119 18.790 19.000 -0.548 0.000 1.125 24 A HN 1.567 nan 8.150 nan 0.000 0.517 25 S N 1.170 116.764 115.700 -0.176 0.000 2.548 25 S HA 0.773 5.242 4.470 -0.001 0.000 0.286 25 S C 0.600 175.182 174.600 -0.029 0.000 1.098 25 S CA -0.053 58.076 58.200 -0.117 0.000 0.930 25 S CB 1.553 64.716 63.200 -0.062 0.000 1.070 25 S HN 2.469 nan 8.310 nan 0.000 0.480 26 G N 0.624 109.416 108.800 -0.014 0.000 2.217 26 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.246 26 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.246 26 G C -0.210 174.793 174.900 0.172 0.000 0.990 26 G CA 0.493 45.627 45.100 0.056 0.000 0.627 26 G HN 1.855 nan 8.290 nan 0.000 0.522 27 F N -0.614 119.279 119.950 -0.095 0.000 2.831 27 F HA 0.776 5.302 4.527 -0.001 0.000 0.318 27 F C -0.341 175.475 175.800 0.026 0.000 1.174 27 F CA -1.086 56.888 58.000 -0.044 0.000 0.918 27 F CB 0.729 39.642 39.000 -0.145 0.000 1.364 27 F HN 0.397 nan 8.300 nan 0.000 0.475 28 S N 1.632 117.437 115.700 0.175 0.000 2.423 28 S HA 0.432 4.902 4.470 -0.001 0.000 0.317 28 S C 0.894 175.646 174.600 0.254 0.000 1.065 28 S CA -0.596 57.686 58.200 0.137 0.000 1.111 28 S CB 0.719 64.066 63.200 0.246 0.000 0.968 28 S HN 0.723 nan 8.310 nan 0.000 0.474 29 I N 1.685 122.252 120.570 -0.006 0.000 2.248 29 I HA -0.264 3.905 4.170 -0.001 0.000 0.248 29 I C 2.254 178.582 176.117 0.352 0.000 1.107 29 I CA 1.571 62.953 61.300 0.136 0.000 1.373 29 I CB -0.276 37.720 38.000 -0.006 0.000 1.055 29 I HN 0.802 nan 8.210 nan 0.000 0.418 30 Y N 2.079 122.512 120.300 0.223 0.000 1.977 30 Y HA -0.454 4.095 4.550 -0.001 0.000 0.264 30 Y C 2.890 179.027 175.900 0.396 0.000 1.167 30 Y CA 2.538 60.793 58.100 0.258 0.000 1.102 30 Y CB -0.691 37.891 38.460 0.203 0.000 0.948 30 Y HN 0.282 nan 8.280 nan 0.000 0.489 31 S N -1.152 114.823 115.700 0.458 0.000 2.507 31 S HA -0.090 4.379 4.470 -0.001 0.000 0.235 31 S C 0.210 174.851 174.600 0.068 0.000 0.988 31 S CA 0.299 58.649 58.200 0.251 0.000 0.944 31 S CB -0.975 62.263 63.200 0.064 0.000 0.762 31 S HN 0.461 nan 8.310 nan 0.000 0.526 32 Y N 0.817 121.334 120.300 0.362 0.000 2.593 32 Y HA 0.675 5.225 4.550 -0.001 0.000 0.330 32 Y C 0.720 176.888 175.900 0.447 0.000 1.223 32 Y CA -1.041 57.287 58.100 0.381 0.000 1.350 32 Y CB 0.973 39.660 38.460 0.378 0.000 1.499 32 Y HN 0.022 nan 8.280 nan 0.000 0.554 33 S N 0.447 116.525 115.700 0.630 0.000 2.502 33 S HA 0.641 5.110 4.470 -0.001 0.000 0.304 33 S C -1.347 173.519 174.600 0.443 0.000 1.097 33 S CA -0.471 58.010 58.200 0.468 0.000 1.045 33 S CB 0.260 63.793 63.200 0.555 0.000 1.019 33 S HN 0.382 nan 8.310 nan 0.000 0.481 34 I N 4.989 125.725 120.570 0.276 0.000 2.362 34 I HA 0.391 4.560 4.170 -0.001 0.000 0.289 34 I C -0.038 176.157 176.117 0.130 0.000 0.994 34 I CA -0.272 61.137 61.300 0.181 0.000 1.158 34 I CB 1.331 39.343 38.000 0.021 0.000 1.315 34 I HN 0.617 nan 8.210 nan 0.000 0.451 35 H N 4.198 123.205 119.070 -0.105 0.000 2.469 35 H HA 0.301 4.856 4.556 -0.001 0.000 0.342 35 H C -1.330 173.875 175.328 -0.205 0.000 1.115 35 H CA -0.824 55.202 56.048 -0.036 0.000 1.204 35 H CB 1.453 31.303 29.762 0.147 0.000 1.492 35 H HN 0.476 nan 8.280 nan 0.000 0.499 36 W N 2.087 123.381 121.300 -0.009 0.000 2.438 36 W HA 0.452 5.112 4.660 -0.001 0.000 0.324 36 W C -0.564 175.918 176.519 -0.061 0.000 1.119 36 W CA -0.390 56.951 57.345 -0.008 0.000 1.221 36 W CB 1.268 30.742 29.460 0.023 0.000 1.253 36 W HN 0.175 nan 8.180 nan 0.000 0.555 37 V N 3.509 123.604 119.914 0.301 0.000 2.851 37 V HA 0.543 4.663 4.120 -0.001 0.000 0.307 37 V C -0.373 175.877 176.094 0.260 0.000 1.129 37 V CA -1.371 61.085 62.300 0.261 0.000 0.932 37 V CB 1.816 33.840 31.823 0.335 0.000 1.024 37 V HN 0.612 nan 8.190 nan 0.000 0.426 38 R N 3.211 123.743 120.500 0.052 0.000 2.854 38 R HA 0.860 5.199 4.340 -0.001 0.000 0.271 38 R C -1.165 175.106 176.300 -0.049 0.000 0.994 38 R CA -0.920 55.055 56.100 -0.207 0.000 0.945 38 R CB 2.572 32.347 30.300 -0.875 0.000 1.194 38 R HN 0.657 nan 8.270 nan 0.000 0.476 39 Q N 1.726 121.483 119.800 -0.072 0.000 2.294 39 Q HA 0.469 4.809 4.340 -0.001 0.000 0.264 39 Q C -1.523 174.479 176.000 0.004 0.000 0.992 39 Q CA -0.546 55.279 55.803 0.036 0.000 0.747 39 Q CB 2.218 31.049 28.738 0.155 0.000 1.262 39 Q HN 0.848 nan 8.270 nan 0.000 0.452 40 A N 5.211 128.040 122.820 0.016 0.000 2.425 40 A HA 0.510 4.829 4.320 -0.001 0.000 0.249 40 A C -2.203 175.407 177.584 0.045 0.000 1.084 40 A CA -1.166 50.890 52.037 0.032 0.000 0.781 40 A CB -0.134 18.888 19.000 0.036 0.000 1.019 40 A HN 0.629 nan 8.150 nan 0.000 0.490 41 P HA 0.031 nan 4.420 nan 0.000 0.260 41 P C 0.896 178.226 177.300 0.051 0.000 1.172 41 P CA 1.853 64.982 63.100 0.048 0.000 0.760 41 P CB 0.205 31.936 31.700 0.051 0.000 0.773 42 G N 2.036 110.866 108.800 0.050 0.000 2.168 42 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.257 42 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.257 42 G C 0.097 175.022 174.900 0.043 0.000 0.997 42 G CA 0.299 45.426 45.100 0.046 0.000 0.708 42 G HN 0.610 nan 8.290 nan 0.000 0.520 43 K N -0.926 119.502 120.400 0.047 0.000 2.263 43 K HA 0.672 4.991 4.320 -0.001 0.000 0.249 43 K C 0.908 177.539 176.600 0.052 0.000 1.076 43 K CA -0.555 55.759 56.287 0.045 0.000 0.884 43 K CB 1.209 33.736 32.500 0.044 0.000 1.394 43 K HN 0.240 nan 8.250 nan 0.000 0.476 44 G N 0.382 109.214 108.800 0.053 0.000 2.535 44 G HA2 0.428 4.387 3.960 -0.001 0.000 0.282 44 G HA3 0.428 4.387 3.960 -0.001 0.000 0.282 44 G C -0.421 174.533 174.900 0.089 0.000 1.350 44 G CA -0.687 44.450 45.100 0.063 0.000 1.039 44 G HN 0.287 nan 8.290 nan 0.000 0.509 45 L N -0.484 120.807 121.223 0.113 0.000 2.357 45 L HA 0.531 4.870 4.340 -0.001 0.000 0.273 45 L C 0.244 177.217 176.870 0.172 0.000 1.080 45 L CA -0.366 54.579 54.840 0.174 0.000 0.803 45 L CB 1.612 43.804 42.059 0.222 0.000 1.174 45 L HN 0.572 nan 8.230 nan 0.000 0.443 46 E N 1.757 122.069 120.200 0.186 0.000 2.302 46 E HA 0.106 4.455 4.350 -0.001 0.000 0.263 46 E C -1.631 175.111 176.600 0.237 0.000 0.897 46 E CA -0.739 55.770 56.400 0.181 0.000 0.809 46 E CB 1.103 30.858 29.700 0.091 0.000 1.270 46 E HN 0.516 nan 8.360 nan 0.000 0.410 47 W N 6.077 127.443 121.300 0.110 0.000 2.264 47 W HA 0.118 4.777 4.660 -0.001 0.000 0.331 47 W C -0.216 176.359 176.519 0.093 0.000 1.364 47 W CA 0.111 57.528 57.345 0.121 0.000 1.253 47 W CB 0.859 30.388 29.460 0.115 0.000 1.215 47 W HN 0.394 nan 8.180 nan 0.000 0.561 48 V N 5.086 124.694 119.914 -0.509 0.000 2.484 48 V HA 0.402 4.521 4.120 -0.001 0.000 0.236 48 V C 0.916 176.294 176.094 -1.194 0.000 1.062 48 V CA 1.146 63.112 62.300 -0.555 0.000 1.081 48 V CB -0.906 30.823 31.823 -0.156 0.000 0.751 48 V HN 0.714 nan 8.190 nan 0.000 0.484 49 A N -0.307 121.788 122.820 -1.209 0.000 2.594 49 A HA 0.824 5.143 4.320 -0.001 0.000 0.291 49 A C -0.683 176.533 177.584 -0.612 0.000 1.105 49 A CA 0.226 51.680 52.037 -0.972 0.000 0.694 49 A CB 1.940 20.738 19.000 -0.336 0.000 1.291 49 A HN 0.568 nan 8.150 nan 0.000 0.410 50 S N -0.094 115.341 115.700 -0.442 0.000 2.579 50 S HA 0.868 5.337 4.470 -0.001 0.000 0.272 50 S C -0.748 173.584 174.600 -0.446 0.000 1.141 50 S CA -0.268 57.670 58.200 -0.436 0.000 0.843 50 S CB 1.352 64.199 63.200 -0.589 0.000 1.122 50 S HN 1.867 nan 8.310 nan 0.000 0.468 51 I N 0.419 120.785 120.570 -0.339 0.000 3.464 51 I HA 0.641 4.810 4.170 -0.001 0.000 0.317 51 I C -2.640 173.378 176.117 -0.164 0.000 1.229 51 I CA -2.267 58.888 61.300 -0.242 0.000 0.926 51 I CB 2.475 40.406 38.000 -0.115 0.000 1.341 51 I HN 0.609 nan 8.210 nan 0.000 0.479 52 P HA 0.118 nan 4.420 nan 0.000 0.501 52 P C 0.608 177.689 177.300 -0.365 0.000 1.067 52 P CA 0.352 63.346 63.100 -0.176 0.000 2.185 52 P CB 0.367 32.065 31.700 -0.004 0.000 1.236 53 Y N 1.325 121.283 120.300 -0.569 0.000 2.315 53 Y HA -0.062 4.488 4.550 -0.001 0.000 0.288 53 Y C 1.857 177.475 175.900 -0.471 0.000 1.154 53 Y CA 1.739 59.313 58.100 -0.875 0.000 1.229 53 Y CB -1.744 36.161 38.460 -0.925 0.000 0.980 53 Y HN -0.046 nan 8.280 nan 0.000 0.540 54 S N -1.825 113.511 115.700 -0.606 0.000 2.564 54 S HA 0.496 4.965 4.470 -0.001 0.000 0.231 54 S C 1.768 176.265 174.600 -0.172 0.000 1.067 54 S CA 0.243 58.255 58.200 -0.313 0.000 0.908 54 S CB 0.223 63.217 63.200 -0.344 0.000 0.809 54 S HN 0.999 nan 8.310 nan 0.000 0.491 55 G N 0.429 109.117 108.800 -0.186 0.000 2.176 55 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.232 55 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.232 55 G C -0.174 174.710 174.900 -0.028 0.000 0.986 55 G CA 0.092 45.148 45.100 -0.073 0.000 0.643 55 G HN 0.681 nan 8.290 nan 0.000 0.522 56 Y N 3.290 123.465 120.300 -0.208 0.000 2.377 56 Y HA 0.526 5.075 4.550 -0.001 0.000 0.330 56 Y C 0.759 176.561 175.900 -0.164 0.000 1.108 56 Y CA 0.136 58.139 58.100 -0.162 0.000 1.308 56 Y CB 0.872 39.222 38.460 -0.182 0.000 1.216 56 Y HN 0.377 nan 8.280 nan 0.000 0.518 57 T N 2.341 116.563 114.554 -0.553 0.000 2.863 57 T HA 0.748 5.097 4.350 -0.001 0.000 0.285 57 T C -0.691 173.452 174.700 -0.928 0.000 1.009 57 T CA -0.848 60.827 62.100 -0.708 0.000 0.989 57 T CB 1.291 69.917 68.868 -0.402 0.000 1.004 57 T HN 0.677 nan 8.240 nan 0.000 0.455 58 S N 1.271 116.459 115.700 -0.853 0.000 2.548 58 S HA 0.808 5.277 4.470 -0.001 0.000 0.286 58 S C -1.615 172.717 174.600 -0.447 0.000 1.098 58 S CA -0.918 57.046 58.200 -0.393 0.000 0.930 58 S CB 0.971 64.117 63.200 -0.089 0.000 1.070 58 S HN 0.737 nan 8.310 nan 0.000 0.480 59 Y N 0.027 120.364 120.300 0.062 0.000 2.633 59 Y HA 0.793 5.342 4.550 -0.001 0.000 0.339 59 Y C 0.562 176.481 175.900 0.032 0.000 1.045 59 Y CA -1.053 56.949 58.100 -0.163 0.000 1.098 59 Y CB 1.338 39.724 38.460 -0.123 0.000 1.296 59 Y HN 1.038 nan 8.280 nan 0.000 0.494 60 A N 0.199 123.026 122.820 0.012 0.000 2.271 60 A HA 0.317 4.636 4.320 -0.001 0.000 0.288 60 A C 0.277 177.914 177.584 0.088 0.000 1.094 60 A CA -0.373 51.781 52.037 0.194 0.000 0.828 60 A CB 0.114 19.172 19.000 0.096 0.000 1.091 60 A HN 0.833 nan 8.150 nan 0.000 0.493 61 D N 0.382 120.835 120.400 0.087 0.000 2.194 61 D HA -0.095 4.544 4.640 -0.001 0.000 0.204 61 D C 1.878 178.160 176.300 -0.029 0.000 0.964 61 D CA 1.714 55.732 54.000 0.031 0.000 0.846 61 D CB -0.472 40.353 40.800 0.042 0.000 0.962 61 D HN 0.574 nan 8.370 nan 0.000 0.490 62 S N -0.224 115.452 115.700 -0.040 0.000 2.723 62 S HA 0.058 4.527 4.470 -0.001 0.000 0.231 62 S C 1.318 175.797 174.600 -0.201 0.000 0.967 62 S CA -0.025 58.123 58.200 -0.086 0.000 0.958 62 S CB 0.247 63.411 63.200 -0.059 0.000 0.778 62 S HN 0.096 nan 8.310 nan 0.000 0.537 63 V N -0.783 118.983 119.914 -0.247 0.000 3.363 63 V HA 0.229 4.348 4.120 -0.001 0.000 0.270 63 V C 0.288 176.202 176.094 -0.300 0.000 1.667 63 V CA -0.345 61.674 62.300 -0.469 0.000 1.034 63 V CB 0.321 31.681 31.823 -0.771 0.000 0.857 63 V HN 0.270 nan 8.190 nan 0.000 0.410 64 K N 0.703 120.997 120.400 -0.176 0.000 2.561 64 K HA 0.177 4.496 4.320 -0.001 0.000 0.280 64 K C 1.330 177.829 176.600 -0.168 0.000 0.975 64 K CA 1.257 57.438 56.287 -0.177 0.000 1.024 64 K CB 0.271 32.720 32.500 -0.085 0.000 0.883 64 K HN 0.604 nan 8.250 nan 0.000 0.496 65 G N 2.611 111.278 108.800 -0.222 0.000 2.189 65 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.267 65 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.267 65 G C 0.924 175.773 174.900 -0.084 0.000 0.975 65 G CA 0.829 45.842 45.100 -0.145 0.000 0.644 65 G HN 0.720 nan 8.290 nan 0.000 0.537 66 R N -1.720 118.758 120.500 -0.037 0.000 2.243 66 R HA 0.363 4.702 4.340 -0.001 0.000 0.193 66 R C 0.201 176.640 176.300 0.232 0.000 0.933 66 R CA 0.050 56.214 56.100 0.107 0.000 1.105 66 R CB 0.312 30.724 30.300 0.187 0.000 1.169 66 R HN 0.225 nan 8.270 nan 0.000 0.599 67 F N 1.172 121.015 119.950 -0.177 0.000 2.399 67 F HA 0.351 4.877 4.527 -0.002 0.000 0.334 67 F C 0.133 175.816 175.800 -0.194 0.000 1.097 67 F CA -0.582 57.330 58.000 -0.147 0.000 1.076 67 F CB 1.767 40.721 39.000 -0.077 0.000 1.162 67 F HN -0.217 nan 8.300 nan 0.000 0.495 68 T N 4.147 118.736 114.554 0.058 0.000 2.879 68 T HA 0.512 4.861 4.350 -0.001 0.000 0.290 68 T C -0.596 174.210 174.700 0.177 0.000 0.993 68 T CA -0.457 61.707 62.100 0.108 0.000 0.975 68 T CB 1.744 70.609 68.868 -0.004 0.000 0.981 68 T HN 0.494 nan 8.240 nan 0.000 0.439 69 I N 3.142 123.908 120.570 0.328 0.000 2.437 69 I HA 0.679 4.848 4.170 -0.001 0.000 0.298 69 I C -0.060 176.151 176.117 0.156 0.000 0.984 69 I CA -0.003 61.405 61.300 0.181 0.000 1.214 69 I CB 1.014 39.058 38.000 0.073 0.000 1.365 69 I HN 0.911 nan 8.210 nan 0.000 0.469 70 S N 5.207 121.025 115.700 0.196 0.000 2.705 70 S HA 0.969 5.438 4.470 -0.001 0.000 0.280 70 S C -1.072 173.691 174.600 0.272 0.000 1.174 70 S CA -0.654 57.657 58.200 0.186 0.000 0.823 70 S CB 1.827 65.108 63.200 0.135 0.000 1.162 70 S HN 1.015 nan 8.310 nan 0.000 0.487 71 A N 0.320 123.286 122.820 0.243 0.000 2.565 71 A HA 0.660 4.980 4.320 -0.001 0.000 0.298 71 A C -2.232 175.477 177.584 0.207 0.000 1.062 71 A CA -0.458 51.724 52.037 0.241 0.000 0.723 71 A CB 1.548 20.633 19.000 0.142 0.000 1.282 71 A HN 0.792 nan 8.150 nan 0.000 0.400 72 D N 2.175 122.717 120.400 0.237 0.000 2.446 72 D HA 0.422 5.061 4.640 -0.001 0.000 0.251 72 D C 1.412 177.788 176.300 0.126 0.000 1.137 72 D CA 0.466 54.572 54.000 0.176 0.000 0.890 72 D CB 1.148 42.074 40.800 0.209 0.000 1.071 72 D HN 0.516 nan 8.370 nan 0.000 0.528 73 T N 0.255 114.878 114.554 0.115 0.000 2.759 73 T HA -0.247 4.103 4.350 -0.001 0.000 0.269 73 T C 1.963 176.701 174.700 0.063 0.000 1.042 73 T CA 1.594 63.755 62.100 0.102 0.000 1.140 73 T CB -0.351 68.598 68.868 0.135 0.000 0.864 73 T HN 0.329 nan 8.240 nan 0.000 0.455 74 S N 2.064 117.800 115.700 0.060 0.000 2.359 74 S HA -0.198 4.271 4.470 -0.001 0.000 0.223 74 S C 2.026 176.648 174.600 0.036 0.000 1.039 74 S CA 1.442 59.666 58.200 0.040 0.000 1.042 74 S CB -0.504 62.718 63.200 0.037 0.000 0.915 74 S HN 0.576 nan 8.310 nan 0.000 0.439 75 K N 1.067 121.501 120.400 0.057 0.000 2.487 75 K HA 0.170 4.489 4.320 -0.001 0.000 0.192 75 K C 0.524 177.134 176.600 0.016 0.000 1.027 75 K CA 0.145 56.464 56.287 0.053 0.000 1.054 75 K CB -0.248 32.318 32.500 0.109 0.000 0.824 75 K HN 0.525 nan 8.250 nan 0.000 0.510 76 N N 1.812 120.514 118.700 0.003 0.000 2.707 76 N HA -0.167 4.572 4.740 -0.001 0.000 0.253 76 N C -1.310 174.139 175.510 -0.102 0.000 0.998 76 N CA 0.814 53.829 53.050 -0.057 0.000 0.751 76 N CB -0.533 37.888 38.487 -0.111 0.000 0.920 76 N HN 0.115 nan 8.380 nan 0.000 0.539 77 T N -0.133 114.378 114.554 -0.072 0.000 2.930 77 T HA 0.788 5.137 4.350 -0.001 0.000 0.290 77 T C -0.392 174.190 174.700 -0.196 0.000 1.052 77 T CA -0.199 61.777 62.100 -0.206 0.000 1.017 77 T CB 2.106 70.767 68.868 -0.345 0.000 1.137 77 T HN 0.366 nan 8.240 nan 0.000 0.511 78 A N 0.998 123.645 122.820 -0.288 0.000 2.386 78 A HA 0.832 5.151 4.320 -0.001 0.000 0.311 78 A C -1.762 175.729 177.584 -0.155 0.000 1.068 78 A CA -0.701 51.281 52.037 -0.092 0.000 0.743 78 A CB 0.817 19.831 19.000 0.023 0.000 1.258 78 A HN 0.738 nan 8.150 nan 0.000 0.429 79 Y N 0.103 120.560 120.300 0.261 0.000 2.602 79 Y HA 0.723 5.272 4.550 -0.001 0.000 0.330 79 Y C -0.295 175.666 175.900 0.100 0.000 1.114 79 Y CA -1.146 57.069 58.100 0.192 0.000 1.182 79 Y CB 1.876 40.367 38.460 0.051 0.000 1.305 79 Y HN 0.529 nan 8.280 nan 0.000 0.502 80 L N 2.228 123.380 121.223 -0.118 0.000 2.529 80 L HA 0.437 4.776 4.340 -0.001 0.000 0.260 80 L C -0.899 175.730 176.870 -0.401 0.000 0.997 80 L CA -0.537 54.034 54.840 -0.447 0.000 0.885 80 L CB 1.058 42.381 42.059 -1.228 0.000 1.185 80 L HN 0.676 nan 8.230 nan 0.000 0.442 81 Q N 3.566 123.213 119.800 -0.255 0.000 2.368 81 Q HA 0.823 5.162 4.340 -0.001 0.000 0.237 81 Q C -1.579 174.135 176.000 -0.475 0.000 0.987 81 Q CA 0.179 55.808 55.803 -0.290 0.000 0.896 81 Q CB 1.101 29.734 28.738 -0.175 0.000 1.241 81 Q HN 0.718 nan 8.270 nan 0.000 0.485 82 L N 1.805 123.057 121.223 0.047 0.000 2.731 82 L HA 0.477 4.816 4.340 -0.001 0.000 0.256 82 L C -0.938 175.975 176.870 0.072 0.000 0.947 82 L CA -0.758 54.133 54.840 0.085 0.000 0.914 82 L CB 2.120 44.200 42.059 0.036 0.000 1.470 82 L HN 0.615 nan 8.230 nan 0.000 0.421 83 R N 0.030 120.586 120.500 0.092 0.000 2.856 83 R HA 0.694 5.033 4.340 -0.001 0.000 0.258 83 R C 0.813 177.159 176.300 0.077 0.000 1.066 83 R CA 0.155 56.296 56.100 0.069 0.000 1.045 83 R CB 1.462 31.796 30.300 0.058 0.000 1.178 83 R HN 0.747 nan 8.270 nan 0.000 0.499 84 A N 1.196 124.055 122.820 0.066 0.000 1.940 84 A HA -0.186 4.133 4.320 -0.001 0.000 0.219 84 A C 1.500 179.133 177.584 0.081 0.000 1.176 84 A CA 1.757 53.838 52.037 0.074 0.000 0.631 84 A CB -0.558 18.480 19.000 0.064 0.000 0.814 84 A HN 0.832 nan 8.150 nan 0.000 0.446 85 E N -0.022 120.220 120.200 0.070 0.000 2.338 85 E HA -0.187 4.162 4.350 -0.001 0.000 0.197 85 E C 0.275 176.928 176.600 0.088 0.000 1.007 85 E CA 1.179 57.619 56.400 0.066 0.000 0.849 85 E CB -0.442 29.284 29.700 0.043 0.000 0.774 85 E HN 0.535 nan 8.360 nan 0.000 0.506 86 D N 1.417 121.894 120.400 0.129 0.000 2.347 86 D HA -0.013 4.626 4.640 -0.001 0.000 0.213 86 D C 0.069 176.540 176.300 0.284 0.000 0.985 86 D CA 0.465 54.597 54.000 0.221 0.000 0.879 86 D CB -0.109 40.874 40.800 0.305 0.000 0.919 86 D HN 0.032 nan 8.370 nan 0.000 0.526 87 T N 1.601 116.270 114.554 0.191 0.000 2.778 87 T HA 0.337 4.687 4.350 -0.001 0.000 0.282 87 T C 0.219 175.031 174.700 0.186 0.000 0.983 87 T CA 0.242 62.452 62.100 0.183 0.000 1.193 87 T CB 0.324 69.265 68.868 0.122 0.000 0.938 87 T HN 0.153 nan 8.240 nan 0.000 0.523 88 A N 3.427 126.416 122.820 0.280 0.000 2.511 88 A HA 0.635 4.954 4.320 -0.001 0.000 0.293 88 A C -1.129 176.589 177.584 0.223 0.000 1.098 88 A CA -0.815 51.310 52.037 0.147 0.000 0.643 88 A CB 0.944 19.902 19.000 -0.069 0.000 1.302 88 A HN 0.527 nan 8.150 nan 0.000 0.446 89 V N 1.294 121.232 119.914 0.041 0.000 2.385 89 V HA 0.419 4.538 4.120 -0.001 0.000 0.269 89 V C -1.148 174.857 176.094 -0.149 0.000 1.043 89 V CA -0.137 62.145 62.300 -0.031 0.000 0.906 89 V CB 0.147 31.859 31.823 -0.185 0.000 0.995 89 V HN 0.605 nan 8.190 nan 0.000 0.467 90 Y N 4.399 124.601 120.300 -0.163 0.000 2.320 90 Y HA 0.612 5.161 4.550 -0.001 0.000 0.334 90 Y C -0.230 175.703 175.900 0.055 0.000 1.055 90 Y CA -0.901 57.213 58.100 0.023 0.000 1.143 90 Y CB 1.075 39.600 38.460 0.109 0.000 1.193 90 Y HN 0.512 nan 8.280 nan 0.000 0.477 91 Y N 1.708 122.295 120.300 0.478 0.000 2.468 91 Y HA 0.567 5.116 4.550 -0.001 0.000 0.342 91 Y C 0.208 176.194 175.900 0.144 0.000 1.021 91 Y CA -1.645 56.663 58.100 0.347 0.000 1.079 91 Y CB 1.470 40.200 38.460 0.450 0.000 1.226 91 Y HN 0.752 nan 8.280 nan 0.000 0.460 92 c N 0.505 119.073 118.600 -0.053 0.000 2.562 92 c HA 0.994 5.564 4.570 -0.001 0.000 0.332 92 c C -0.388 173.463 174.090 -0.399 0.000 1.201 92 c CA -0.854 55.095 56.329 -0.633 0.000 1.803 92 c CB 0.923 42.555 42.510 -1.463 0.000 2.328 92 c HN 0.955 nan 8.230 nan 0.000 0.500 93 S N 1.097 116.525 115.700 -0.452 0.000 2.535 93 S HA 0.561 5.031 4.470 -0.001 0.000 0.272 93 S C -1.207 173.251 174.600 -0.237 0.000 1.149 93 S CA -0.690 57.224 58.200 -0.477 0.000 0.888 93 S CB 1.064 63.643 63.200 -1.035 0.000 1.110 93 S HN 1.199 nan 8.310 nan 0.000 0.463 94 R N 1.166 121.577 120.500 -0.149 0.000 2.410 94 R HA 0.485 4.825 4.340 -0.001 0.000 0.288 94 R C -1.716 174.580 176.300 -0.006 0.000 1.051 94 R CA -0.560 55.515 56.100 -0.041 0.000 1.021 94 R CB 0.698 30.858 30.300 -0.233 0.000 1.032 94 R HN 0.813 nan 8.270 nan 0.000 0.481 95 Y N 2.296 122.601 120.300 0.009 0.000 2.327 95 Y HA 0.261 4.810 4.550 -0.001 0.000 0.325 95 Y C -0.979 175.034 175.900 0.188 0.000 0.999 95 Y CA -0.380 57.708 58.100 -0.019 0.000 1.195 95 Y CB 1.765 40.087 38.460 -0.229 0.000 1.132 95 Y HN 0.565 nan 8.280 nan 0.000 0.455 96 S N 4.097 119.792 115.700 -0.008 0.000 2.488 96 S HA 0.347 4.817 4.470 -0.001 0.000 0.278 96 S C 0.027 174.635 174.600 0.013 0.000 1.259 96 S CA -0.117 58.137 58.200 0.091 0.000 1.061 96 S CB 0.344 63.540 63.200 -0.006 0.000 0.910 96 S HN 0.798 nan 8.310 nan 0.000 0.491 97 S N 2.857 118.642 115.700 0.142 0.000 2.869 97 S HA 0.350 4.819 4.470 -0.001 0.000 0.237 97 S C 0.498 175.154 174.600 0.093 0.000 1.077 97 S CA -0.553 57.767 58.200 0.201 0.000 1.140 97 S CB -0.149 63.215 63.200 0.273 0.000 1.187 97 S HN 0.847 nan 8.310 nan 0.000 0.571 98 Y N -0.787 119.489 120.300 -0.039 0.000 2.607 98 Y HA 0.244 4.793 4.550 -0.001 0.000 0.276 98 Y C 2.084 177.895 175.900 -0.148 0.000 1.117 98 Y CA 0.133 58.188 58.100 -0.075 0.000 1.273 98 Y CB -0.397 38.046 38.460 -0.029 0.000 1.282 98 Y HN 0.617 nan 8.280 nan 0.000 0.514 99 Y N 1.500 121.663 120.300 -0.228 0.000 2.193 99 Y HA -0.152 4.397 4.550 -0.001 0.000 0.285 99 Y C 0.296 175.886 175.900 -0.517 0.000 1.166 99 Y CA 1.586 59.423 58.100 -0.438 0.000 1.181 99 Y CB -0.234 37.768 38.460 -0.763 0.000 0.976 99 Y HN 0.092 nan 8.280 nan 0.000 0.520 100 M N 1.457 121.004 119.600 -0.088 0.000 2.080 100 M HA 0.146 4.625 4.480 -0.001 0.000 0.350 100 M C -0.060 176.254 176.300 0.023 0.000 1.143 100 M CA -0.161 55.085 55.300 -0.090 0.000 1.064 100 M CB 0.882 33.361 32.600 -0.202 0.000 1.429 100 M HN 0.202 nan 8.290 nan 0.000 0.418 101 D N 1.153 121.489 120.400 -0.106 0.000 2.398 101 D HA 0.042 4.681 4.640 -0.001 0.000 0.210 101 D C -0.740 175.324 176.300 -0.393 0.000 1.094 101 D CA 0.329 54.212 54.000 -0.194 0.000 0.839 101 D CB 0.174 40.811 40.800 -0.273 0.000 0.963 101 D HN 0.339 nan 8.370 nan 0.000 0.506 102 Y N -0.876 119.403 120.300 -0.035 0.000 2.470 102 Y HA 0.459 5.008 4.550 -0.001 0.000 0.341 102 Y C -1.314 174.620 175.900 0.058 0.000 1.021 102 Y CA -1.242 56.874 58.100 0.027 0.000 1.025 102 Y CB 1.459 39.846 38.460 -0.122 0.000 1.266 102 Y HN -0.221 nan 8.280 nan 0.000 0.448 103 W N 1.677 123.005 121.300 0.046 0.000 2.656 103 W HA 0.670 5.329 4.660 -0.001 0.000 0.327 103 W C 0.387 176.926 176.519 0.032 0.000 1.041 103 W CA -1.282 56.058 57.345 -0.008 0.000 1.229 103 W CB 1.721 31.102 29.460 -0.132 0.000 1.397 103 W HN 0.715 nan 8.180 nan 0.000 0.479 104 G N 1.724 110.660 108.800 0.227 0.000 2.614 104 G HA2 0.176 4.135 3.960 -0.001 0.000 0.239 104 G HA3 0.176 4.135 3.960 -0.001 0.000 0.239 104 G C 0.585 175.682 174.900 0.328 0.000 1.240 104 G CA -0.344 44.881 45.100 0.209 0.000 0.842 104 G HN 0.577 nan 8.290 nan 0.000 0.584 105 Q N 0.184 120.138 119.800 0.257 0.000 2.364 105 Q HA 0.252 4.591 4.340 -0.001 0.000 0.209 105 Q C 1.260 177.503 176.000 0.404 0.000 0.977 105 Q CA 0.521 56.492 55.803 0.280 0.000 0.885 105 Q CB -0.655 28.185 28.738 0.170 0.000 0.941 105 Q HN 1.734 nan 8.270 nan 0.000 0.464 106 G N 0.285 109.313 108.800 0.380 0.000 2.999 106 G HA2 -0.060 3.899 3.960 -0.001 0.000 0.686 106 G HA3 -0.060 3.899 3.960 -0.001 0.000 0.686 106 G C -0.248 174.711 174.900 0.097 0.000 1.057 106 G CA -0.238 44.973 45.100 0.185 0.000 0.784 106 G HN 0.741 nan 8.290 nan 0.000 0.575 107 T N 0.297 114.908 114.554 0.095 0.000 2.895 107 T HA 0.713 5.062 4.350 -0.001 0.000 0.283 107 T C 0.493 175.213 174.700 0.034 0.000 1.014 107 T CA -0.752 61.380 62.100 0.053 0.000 1.037 107 T CB 2.069 70.962 68.868 0.042 0.000 1.006 107 T HN 1.287 nan 8.240 nan 0.000 0.468 108 L N 2.972 124.200 121.223 0.008 0.000 2.349 108 L HA 0.620 4.959 4.340 -0.001 0.000 0.275 108 L C -0.879 175.980 176.870 -0.018 0.000 1.115 108 L CA -0.520 54.327 54.840 0.012 0.000 0.820 108 L CB 0.832 42.881 42.059 -0.017 0.000 1.135 108 L HN 0.609 nan 8.230 nan 0.000 0.445 109 V N 3.506 123.426 119.914 0.009 0.000 2.448 109 V HA 0.445 4.564 4.120 -0.001 0.000 0.295 109 V C -0.034 176.069 176.094 0.015 0.000 1.025 109 V CA -0.481 61.782 62.300 -0.062 0.000 0.859 109 V CB 1.753 33.435 31.823 -0.234 0.000 0.988 109 V HN 0.817 nan 8.190 nan 0.000 0.431 110 T N 4.046 118.597 114.554 -0.005 0.000 2.824 110 T HA 0.647 4.996 4.350 -0.001 0.000 0.282 110 T C -0.938 173.797 174.700 0.058 0.000 0.993 110 T CA -0.483 61.636 62.100 0.033 0.000 0.967 110 T CB 1.473 70.334 68.868 -0.011 0.000 0.960 110 T HN 0.345 nan 8.240 nan 0.000 0.441 111 V N 4.634 124.599 119.914 0.085 0.000 2.293 111 V HA 0.738 4.858 4.120 -0.001 0.000 0.275 111 V C 0.125 176.285 176.094 0.110 0.000 1.021 111 V CA -0.620 61.729 62.300 0.081 0.000 0.815 111 V CB 0.329 32.194 31.823 0.070 0.000 1.025 111 V HN 1.031 nan 8.190 nan 0.000 0.448 112 S N 2.725 118.502 115.700 0.129 0.000 2.548 112 S HA 0.316 4.785 4.470 -0.001 0.000 0.278 112 S C 0.858 175.517 174.600 0.098 0.000 1.150 112 S CA 0.122 58.405 58.200 0.138 0.000 0.907 112 S CB 2.077 65.428 63.200 0.251 0.000 1.108 112 S HN 0.833 nan 8.310 nan 0.000 0.459 113 S N 3.001 118.726 115.700 0.041 0.000 2.453 113 S HA 0.250 4.719 4.470 -0.001 0.000 0.231 113 S C 1.138 175.723 174.600 -0.025 0.000 1.005 113 S CA 0.423 58.629 58.200 0.010 0.000 0.949 113 S CB -0.633 62.565 63.200 -0.003 0.000 0.774 113 S HN 1.326 nan 8.310 nan 0.000 0.510 114 A N 1.737 124.506 122.820 -0.086 0.000 2.466 114 A HA 0.522 4.842 4.320 -0.001 0.000 0.238 114 A C 0.551 178.027 177.584 -0.181 0.000 1.074 114 A CA -0.293 51.615 52.037 -0.216 0.000 0.774 114 A CB 0.083 18.810 19.000 -0.455 0.000 1.015 114 A HN 0.345 nan 8.150 nan 0.000 0.498 115 S N -0.083 115.520 115.700 -0.161 0.000 2.632 115 S HA 0.508 4.977 4.470 -0.001 0.000 0.271 115 S C 0.621 175.236 174.600 0.025 0.000 1.260 115 S CA -0.013 58.164 58.200 -0.037 0.000 1.010 115 S CB 0.947 64.133 63.200 -0.023 0.000 0.965 115 S HN 0.988 nan 8.310 nan 0.000 0.534 116 T N 0.858 115.501 114.554 0.148 0.000 2.884 116 T HA 0.420 4.769 4.350 -0.001 0.000 0.298 116 T C -0.427 174.400 174.700 0.211 0.000 0.998 116 T CA -0.540 61.723 62.100 0.271 0.000 1.124 116 T CB 0.398 69.402 68.868 0.227 0.000 0.931 116 T HN 0.433 nan 8.240 nan 0.000 0.531 117 K N 1.758 122.328 120.400 0.284 0.000 2.468 117 K HA 0.536 4.855 4.320 -0.001 0.000 0.252 117 K C 0.106 176.842 176.600 0.227 0.000 0.932 117 K CA -0.730 55.678 56.287 0.203 0.000 0.794 117 K CB 2.154 34.735 32.500 0.136 0.000 1.241 117 K HN 0.920 nan 8.250 nan 0.000 0.428 118 G N 3.213 112.106 108.800 0.155 0.000 2.507 118 G HA2 0.376 4.336 3.960 -0.001 0.000 0.271 118 G HA3 0.376 4.336 3.960 -0.001 0.000 0.271 118 G C -2.486 172.415 174.900 0.002 0.000 1.189 118 G CA -1.021 44.136 45.100 0.096 0.000 0.859 118 G HN 0.363 nan 8.290 nan 0.000 0.542 119 P HA 0.235 nan 4.420 nan 0.000 0.277 119 P C -0.387 176.831 177.300 -0.136 0.000 1.240 119 P CA -0.314 62.721 63.100 -0.108 0.000 0.798 119 P CB 1.468 33.002 31.700 -0.277 0.000 0.979 120 S N 0.520 116.112 115.700 -0.181 0.000 2.578 120 S HA 0.460 4.929 4.470 -0.001 0.000 0.283 120 S C -0.117 174.092 174.600 -0.651 0.000 1.195 120 S CA -0.622 57.354 58.200 -0.374 0.000 1.050 120 S CB 0.940 63.940 63.200 -0.332 0.000 1.012 120 S HN 0.247 nan 8.310 nan 0.000 0.511 121 V N 3.663 123.136 119.914 -0.735 0.000 2.380 121 V HA 0.472 4.592 4.120 -0.001 0.000 0.286 121 V C -1.343 174.436 176.094 -0.525 0.000 1.015 121 V CA -0.554 61.414 62.300 -0.554 0.000 0.834 121 V CB 0.296 31.949 31.823 -0.283 0.000 1.009 121 V HN 0.719 nan 8.190 nan 0.000 0.428 122 F N 5.889 125.848 119.950 0.016 0.000 2.470 122 F HA 0.721 5.247 4.527 -0.002 0.000 0.329 122 F C -2.083 173.744 175.800 0.043 0.000 1.072 122 F CA -3.110 54.906 58.000 0.027 0.000 0.989 122 F CB 1.396 40.414 39.000 0.030 0.000 1.193 122 F HN 0.246 nan 8.300 nan 0.000 0.481 123 P HA 0.250 nan 4.420 nan 0.000 0.278 123 P C -0.900 176.506 177.300 0.176 0.000 1.238 123 P CA -0.216 62.998 63.100 0.189 0.000 0.794 123 P CB 1.214 33.008 31.700 0.156 0.000 0.955 124 L N 2.003 123.329 121.223 0.171 0.000 2.353 124 L HA 0.424 4.763 4.340 -0.001 0.000 0.269 124 L C 0.942 177.869 176.870 0.096 0.000 1.085 124 L CA -0.817 54.098 54.840 0.125 0.000 0.938 124 L CB 0.375 42.510 42.059 0.127 0.000 1.312 124 L HN 0.375 nan 8.230 nan 0.000 0.429 125 A N 5.117 127.984 122.820 0.077 0.000 2.445 125 A HA 0.544 4.864 4.320 -0.001 0.000 0.242 125 A C -2.006 175.597 177.584 0.032 0.000 1.075 125 A CA -0.788 51.285 52.037 0.060 0.000 0.777 125 A CB -0.243 18.790 19.000 0.055 0.000 1.013 125 A HN 0.417 nan 8.150 nan 0.000 0.493 126 P HA 0.362 nan 4.420 nan 0.000 0.276 126 P C 0.158 177.459 177.300 0.002 0.000 1.244 126 P CA 0.427 63.523 63.100 -0.007 0.000 0.801 126 P CB 1.185 32.868 31.700 -0.028 0.000 1.006 135 T N 0.105 114.646 114.554 -0.021 0.000 2.900 135 T HA 0.857 5.206 4.350 -0.001 0.000 0.295 135 T C -0.073 174.603 174.700 -0.041 0.000 1.044 135 T CA 0.070 62.150 62.100 -0.034 0.000 0.995 135 T CB 1.870 70.716 68.868 -0.036 0.000 1.072 135 T HN 1.516 nan 8.240 nan 0.000 0.473 136 A N 1.419 124.202 122.820 -0.062 0.000 2.413 136 A HA 0.971 5.291 4.320 -0.001 0.000 0.307 136 A C -0.952 176.566 177.584 -0.109 0.000 1.087 136 A CA -0.920 51.075 52.037 -0.070 0.000 0.750 136 A CB 1.448 20.409 19.000 -0.065 0.000 1.296 136 A HN 1.128 nan 8.150 nan 0.000 0.423 137 A N 0.799 123.562 122.820 -0.096 0.000 2.356 137 A HA 0.759 5.078 4.320 -0.001 0.000 0.310 137 A C -0.628 176.888 177.584 -0.113 0.000 1.075 137 A CA -0.416 51.550 52.037 -0.119 0.000 0.746 137 A CB 0.609 19.571 19.000 -0.064 0.000 1.221 137 A HN 1.964 nan 8.150 nan 0.000 0.443 138 L N 0.181 121.298 121.223 -0.177 0.000 2.250 138 L HA 1.124 5.463 4.340 -0.001 0.000 0.252 138 L C 0.201 177.012 176.870 -0.099 0.000 1.054 138 L CA -0.189 54.578 54.840 -0.120 0.000 0.856 138 L CB 1.393 43.355 42.059 -0.161 0.000 1.443 138 L HN 1.367 nan 8.230 nan 0.000 0.427 139 G N -1.695 107.157 108.800 0.086 0.000 2.340 139 G HA2 0.540 4.500 3.960 -0.001 0.000 0.299 139 G HA3 0.540 4.500 3.960 -0.001 0.000 0.299 139 G C -1.648 173.523 174.900 0.450 0.000 1.291 139 G CA -0.126 45.161 45.100 0.312 0.000 0.841 139 G HN 1.542 nan 8.290 nan 0.000 0.500 140 c N -1.428 117.424 118.600 0.419 0.000 3.086 140 c HA 0.840 5.409 4.570 -0.001 0.000 0.311 140 c C -0.919 173.274 174.090 0.172 0.000 1.260 140 c CA -1.102 55.365 56.329 0.230 0.000 1.426 140 c CB 0.768 43.337 42.510 0.099 0.000 1.826 140 c HN 1.240 nan 8.230 nan 0.000 0.474 141 L N 3.215 124.530 121.223 0.153 0.000 2.276 141 L HA 0.694 5.034 4.340 -0.001 0.000 0.286 141 L C -0.434 176.477 176.870 0.068 0.000 1.024 141 L CA -0.203 54.728 54.840 0.153 0.000 0.826 141 L CB 1.101 43.300 42.059 0.233 0.000 1.211 141 L HN 0.720 nan 8.230 nan 0.000 0.422 142 V N 5.684 125.622 119.914 0.041 0.000 2.368 142 V HA 0.422 4.541 4.120 -0.001 0.000 0.266 142 V C 0.297 176.447 176.094 0.093 0.000 1.045 142 V CA -0.487 61.792 62.300 -0.034 0.000 0.899 142 V CB 0.587 32.352 31.823 -0.097 0.000 1.006 142 V HN 0.692 nan 8.190 nan 0.000 0.470 143 K N 2.753 123.189 120.400 0.060 0.000 2.316 143 K HA 0.413 4.732 4.320 -0.001 0.000 0.251 143 K C -0.979 175.730 176.600 0.182 0.000 0.934 143 K CA -0.659 55.728 56.287 0.167 0.000 0.802 143 K CB 1.378 34.011 32.500 0.222 0.000 1.171 143 K HN 0.682 nan 8.250 nan 0.000 0.426 144 D N 1.953 122.461 120.400 0.180 0.000 2.990 144 D HA -0.208 4.431 4.640 -0.001 0.000 0.245 144 D C -1.170 175.232 176.300 0.169 0.000 1.120 144 D CA 1.201 55.272 54.000 0.118 0.000 0.838 144 D CB -1.257 39.602 40.800 0.098 0.000 1.000 144 D HN 0.479 nan 8.370 nan 0.000 0.420 145 Y N -1.309 119.024 120.300 0.055 0.000 2.665 145 Y HA 0.851 5.400 4.550 -0.001 0.000 0.336 145 Y C -1.051 175.006 175.900 0.262 0.000 1.085 145 Y CA -1.811 56.297 58.100 0.013 0.000 1.096 145 Y CB 1.492 39.773 38.460 -0.299 0.000 1.301 145 Y HN -0.009 nan 8.280 nan 0.000 0.493 146 F N 1.541 121.619 119.950 0.213 0.000 2.686 146 F HA 0.503 5.030 4.527 -0.001 0.000 0.315 146 F C -3.096 172.931 175.800 0.378 0.000 1.088 146 F CA -1.504 56.649 58.000 0.256 0.000 1.034 146 F CB 1.765 40.846 39.000 0.136 0.000 1.280 146 F HN 0.492 nan 8.300 nan 0.000 0.463 147 P HA 0.272 nan 4.420 nan 0.000 0.297 147 P C -0.923 176.318 177.300 -0.098 0.000 1.307 147 P CA -0.228 62.450 63.100 -0.704 0.000 0.773 147 P CB 1.141 32.448 31.700 -0.655 0.000 1.265 148 E N 0.095 120.105 120.200 -0.317 0.000 2.392 148 E HA 0.203 4.552 4.350 -0.001 0.000 0.256 148 E C -1.825 174.750 176.600 -0.042 0.000 1.145 148 E CA -1.052 55.262 56.400 -0.143 0.000 0.929 148 E CB -0.243 29.192 29.700 -0.442 0.000 0.998 148 E HN 0.442 nan 8.360 nan 0.000 0.442 149 P HA 0.306 nan 4.420 nan 0.000 0.288 149 P C -1.099 176.287 177.300 0.143 0.000 1.300 149 P CA -0.603 62.542 63.100 0.075 0.000 0.910 149 P CB 1.324 33.031 31.700 0.011 0.000 1.256 150 V N 0.127 120.075 119.914 0.056 0.000 2.769 150 V HA 0.602 4.722 4.120 -0.001 0.000 0.312 150 V C 0.227 176.287 176.094 -0.056 0.000 1.058 150 V CA -0.213 62.030 62.300 -0.094 0.000 0.952 150 V CB 2.025 33.532 31.823 -0.527 0.000 1.019 150 V HN 0.942 nan 8.190 nan 0.000 0.445 151 T N 2.078 116.596 114.554 -0.061 0.000 2.940 151 T HA 0.877 5.226 4.350 -0.001 0.000 0.288 151 T C -0.894 173.764 174.700 -0.069 0.000 1.045 151 T CA -0.707 61.369 62.100 -0.040 0.000 1.018 151 T CB 1.879 70.733 68.868 -0.023 0.000 1.151 151 T HN 0.514 nan 8.240 nan 0.000 0.529 152 V N 0.975 120.860 119.914 -0.048 0.000 3.012 152 V HA 0.846 4.966 4.120 -0.001 0.000 0.307 152 V C -0.365 175.688 176.094 -0.068 0.000 1.166 152 V CA -0.676 61.568 62.300 -0.093 0.000 0.974 152 V CB 1.995 33.789 31.823 -0.048 0.000 1.040 152 V HN 1.452 nan 8.190 nan 0.000 0.428 153 S N 1.087 116.687 115.700 -0.168 0.000 2.688 153 S HA 0.850 5.319 4.470 -0.001 0.000 0.275 153 S C -2.242 172.198 174.600 -0.266 0.000 1.175 153 S CA -0.822 57.337 58.200 -0.069 0.000 0.818 153 S CB 1.937 65.132 63.200 -0.007 0.000 1.157 153 S HN 0.585 nan 8.310 nan 0.000 0.482 154 W N 0.604 121.922 121.300 0.030 0.000 2.883 154 W HA 0.574 5.233 4.660 -0.001 0.000 0.335 154 W C -0.426 176.122 176.519 0.049 0.000 1.083 154 W CA -0.212 57.163 57.345 0.050 0.000 1.233 154 W CB 1.107 30.605 29.460 0.065 0.000 1.412 154 W HN 0.857 nan 8.180 nan 0.000 0.490 155 N N 1.457 120.310 118.700 0.255 0.000 2.727 155 N HA -0.239 4.500 4.740 -0.001 0.000 0.249 155 N C 0.175 175.735 175.510 0.083 0.000 1.048 155 N CA 1.633 54.772 53.050 0.148 0.000 0.714 155 N CB -1.765 36.816 38.487 0.156 0.000 0.959 155 N HN 0.517 nan 8.380 nan 0.000 0.544 156 S N -2.720 113.009 115.700 0.049 0.000 3.533 156 S HA -0.122 4.347 4.470 -0.001 0.000 0.347 156 S C 1.360 175.984 174.600 0.041 0.000 1.101 156 S CA 1.785 59.999 58.200 0.024 0.000 1.009 156 S CB -1.555 61.653 63.200 0.013 0.000 0.916 156 S HN 1.700 nan 8.310 nan 0.000 0.496 157 G N -0.704 108.139 108.800 0.072 0.000 2.175 157 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.244 157 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.244 157 G C 0.780 175.728 174.900 0.080 0.000 0.982 157 G CA 0.828 45.974 45.100 0.077 0.000 0.641 157 G HN 1.652 nan 8.290 nan 0.000 0.527 158 A N -0.641 122.230 122.820 0.084 0.000 2.067 158 A HA 0.554 4.873 4.320 -0.001 0.000 0.217 158 A C 1.225 178.859 177.584 0.083 0.000 1.156 158 A CA 1.115 53.193 52.037 0.069 0.000 0.683 158 A CB 0.114 19.147 19.000 0.055 0.000 0.808 158 A HN 0.854 nan 8.150 nan 0.000 0.455 159 L N 1.582 122.881 121.223 0.127 0.000 2.283 159 L HA 0.233 4.572 4.340 -0.001 0.000 0.281 159 L C 1.074 178.009 176.870 0.109 0.000 1.033 159 L CA 0.223 55.134 54.840 0.119 0.000 0.848 159 L CB 1.374 43.536 42.059 0.171 0.000 1.226 159 L HN 0.493 nan 8.230 nan 0.000 0.429 160 T N -1.810 112.777 114.554 0.056 0.000 3.000 160 T HA 0.065 4.415 4.350 -0.001 0.000 0.248 160 T C 1.012 175.700 174.700 -0.020 0.000 1.034 160 T CA -0.100 62.023 62.100 0.038 0.000 1.060 160 T CB 0.225 69.115 68.868 0.037 0.000 0.983 160 T HN 0.353 nan 8.240 nan 0.000 0.482 161 S N 1.308 116.988 115.700 -0.034 0.000 2.481 161 S HA 0.453 4.922 4.470 -0.001 0.000 0.282 161 S C 1.431 175.949 174.600 -0.137 0.000 1.243 161 S CA 0.593 58.754 58.200 -0.065 0.000 1.078 161 S CB -0.256 62.917 63.200 -0.043 0.000 0.916 161 S HN 1.034 nan 8.310 nan 0.000 0.495 162 G N 2.751 111.448 108.800 -0.172 0.000 2.157 162 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.248 162 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.248 162 G C 0.090 174.706 174.900 -0.474 0.000 0.979 162 G CA -0.024 44.908 45.100 -0.281 0.000 0.650 162 G HN 0.723 nan 8.290 nan 0.000 0.529 163 V N 1.760 121.447 119.914 -0.379 0.000 2.732 163 V HA 0.594 4.713 4.120 -0.001 0.000 0.297 163 V C 0.203 176.056 176.094 -0.401 0.000 1.060 163 V CA -0.468 61.622 62.300 -0.349 0.000 1.038 163 V CB 1.439 33.197 31.823 -0.108 0.000 1.003 163 V HN 0.366 nan 8.190 nan 0.000 0.481 164 H N 1.414 120.447 119.070 -0.061 0.000 3.078 164 H HA 0.330 4.885 4.556 -0.001 0.000 0.319 164 H C -0.401 174.894 175.328 -0.055 0.000 0.995 164 H CA -0.606 55.346 56.048 -0.159 0.000 1.417 164 H CB 1.507 31.045 29.762 -0.373 0.000 1.598 164 H HN 0.538 nan 8.280 nan 0.000 0.515 165 T N 4.994 119.621 114.554 0.122 0.000 2.747 165 T HA 0.252 4.602 4.350 -0.001 0.000 0.301 165 T C 0.626 175.402 174.700 0.126 0.000 0.952 165 T CA -0.306 61.910 62.100 0.193 0.000 0.983 165 T CB -0.339 68.631 68.868 0.170 0.000 0.930 165 T HN 0.191 nan 8.240 nan 0.000 0.494 166 F N 3.843 123.869 119.950 0.126 0.000 2.444 166 F HA 0.309 4.836 4.527 -0.001 0.000 0.331 166 F C -1.437 174.415 175.800 0.087 0.000 1.167 166 F CA -2.192 55.864 58.000 0.093 0.000 1.262 166 F CB -0.017 39.038 39.000 0.090 0.000 1.196 166 F HN 0.341 nan 8.300 nan 0.000 0.583 167 P HA 0.093 nan 4.420 nan 0.000 0.266 167 P C -1.012 176.406 177.300 0.198 0.000 1.195 167 P CA -0.201 63.005 63.100 0.176 0.000 0.768 167 P CB 0.438 32.219 31.700 0.135 0.000 0.838 168 A N 2.817 125.736 122.820 0.166 0.000 2.407 168 A HA 0.382 4.701 4.320 -0.001 0.000 0.248 168 A C -0.137 177.581 177.584 0.224 0.000 1.082 168 A CA -0.165 51.994 52.037 0.203 0.000 0.785 168 A CB 0.060 19.156 19.000 0.161 0.000 1.020 168 A HN 0.377 nan 8.150 nan 0.000 0.489 169 V N 2.951 122.999 119.914 0.224 0.000 2.547 169 V HA 0.297 4.416 4.120 -0.001 0.000 0.299 169 V C 0.229 176.408 176.094 0.143 0.000 1.040 169 V CA -0.635 61.767 62.300 0.170 0.000 0.913 169 V CB 1.599 33.477 31.823 0.092 0.000 0.992 169 V HN 0.786 nan 8.190 nan 0.000 0.449 170 L N 4.345 125.590 121.223 0.037 0.000 2.325 170 L HA 0.320 4.659 4.340 -0.001 0.000 0.284 170 L C 0.474 177.262 176.870 -0.137 0.000 1.089 170 L CA -0.048 54.653 54.840 -0.230 0.000 0.836 170 L CB 0.929 42.844 42.059 -0.241 0.000 1.184 170 L HN 0.787 nan 8.230 nan 0.000 0.444 171 Q N 1.227 120.934 119.800 -0.155 0.000 2.396 171 Q HA 0.055 4.394 4.340 -0.001 0.000 0.221 171 Q C 1.315 177.259 176.000 -0.092 0.000 1.025 171 Q CA 0.086 55.836 55.803 -0.087 0.000 0.946 171 Q CB 0.955 29.656 28.738 -0.061 0.000 1.224 171 Q HN 0.772 nan 8.270 nan 0.000 0.539 172 S N -0.639 115.026 115.700 -0.058 0.000 2.442 172 S HA -0.171 4.298 4.470 -0.001 0.000 0.236 172 S C 1.730 176.292 174.600 -0.063 0.000 1.007 172 S CA 1.247 59.416 58.200 -0.053 0.000 0.965 172 S CB -0.340 62.839 63.200 -0.035 0.000 0.773 172 S HN 0.652 nan 8.310 nan 0.000 0.504 173 S N 0.797 116.457 115.700 -0.066 0.000 2.481 173 S HA 0.341 4.810 4.470 -0.001 0.000 0.231 173 S C 1.747 176.287 174.600 -0.100 0.000 0.996 173 S CA 0.593 58.753 58.200 -0.068 0.000 0.942 173 S CB -0.828 62.343 63.200 -0.049 0.000 0.768 173 S HN 1.453 nan 8.310 nan 0.000 0.520 174 G N 0.400 109.121 108.800 -0.132 0.000 2.176 174 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.232 174 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.232 174 G C -0.165 174.615 174.900 -0.199 0.000 0.986 174 G CA 0.102 45.099 45.100 -0.172 0.000 0.643 174 G HN 0.512 nan 8.290 nan 0.000 0.522 175 L N 0.210 121.325 121.223 -0.180 0.000 2.334 175 L HA 0.645 4.985 4.340 -0.001 0.000 0.276 175 L C 0.456 177.157 176.870 -0.282 0.000 1.014 175 L CA -1.542 53.214 54.840 -0.140 0.000 0.815 175 L CB 1.105 43.136 42.059 -0.047 0.000 1.268 175 L HN 0.067 nan 8.230 nan 0.000 0.428 176 Y N 0.875 121.010 120.300 -0.275 0.000 2.357 176 Y HA 0.324 4.873 4.550 -0.001 0.000 0.340 176 Y C 0.752 176.439 175.900 -0.354 0.000 1.260 176 Y CA 0.408 58.247 58.100 -0.435 0.000 1.425 176 Y CB 1.375 39.356 38.460 -0.798 0.000 1.326 176 Y HN 0.544 nan 8.280 nan 0.000 0.580 177 S N 1.978 117.734 115.700 0.093 0.000 2.618 177 S HA 0.875 5.344 4.470 -0.001 0.000 0.277 177 S C -1.775 172.998 174.600 0.288 0.000 1.138 177 S CA -0.634 57.712 58.200 0.242 0.000 0.844 177 S CB 1.038 64.328 63.200 0.151 0.000 1.127 177 S HN 0.667 nan 8.310 nan 0.000 0.474 178 L N -0.327 121.064 121.223 0.279 0.000 2.710 178 L HA 0.874 5.213 4.340 -0.001 0.000 0.260 178 L C -0.975 176.000 176.870 0.175 0.000 0.993 178 L CA -0.464 54.508 54.840 0.220 0.000 0.877 178 L CB 1.306 43.518 42.059 0.256 0.000 1.461 178 L HN 0.480 nan 8.230 nan 0.000 0.413 179 S N 0.150 115.958 115.700 0.178 0.000 2.607 179 S HA 0.882 5.351 4.470 -0.001 0.000 0.303 179 S C -0.913 173.895 174.600 0.347 0.000 1.086 179 S CA -0.571 57.745 58.200 0.192 0.000 0.995 179 S CB 1.695 64.932 63.200 0.063 0.000 1.084 179 S HN 0.890 nan 8.310 nan 0.000 0.507 180 S N 1.360 117.277 115.700 0.362 0.000 2.677 180 S HA 0.665 5.134 4.470 -0.001 0.000 0.283 180 S C -0.691 174.202 174.600 0.488 0.000 1.159 180 S CA -0.618 57.858 58.200 0.460 0.000 1.001 180 S CB 0.337 63.803 63.200 0.442 0.000 1.032 180 S HN 0.721 nan 8.310 nan 0.000 0.487 181 V N 2.278 122.395 119.914 0.340 0.000 3.204 181 V HA 1.043 5.162 4.120 -0.001 0.000 0.316 181 V C -0.348 175.616 176.094 -0.217 0.000 1.160 181 V CA -0.697 61.669 62.300 0.110 0.000 1.044 181 V CB 1.472 33.406 31.823 0.185 0.000 1.136 181 V HN 1.075 nan 8.190 nan 0.000 0.455 182 V N 0.790 120.482 119.914 -0.370 0.000 2.903 182 V HA 0.579 4.698 4.120 -0.001 0.000 0.289 182 V C -0.426 175.425 176.094 -0.406 0.000 1.355 182 V CA 0.470 62.461 62.300 -0.515 0.000 0.953 182 V CB 2.169 33.466 31.823 -0.876 0.000 1.102 182 V HN 1.513 nan 8.190 nan 0.000 0.435 183 T N 4.212 118.572 114.554 -0.323 0.000 2.743 183 T HA 0.735 5.084 4.350 -0.001 0.000 0.293 183 T C -0.203 174.348 174.700 -0.247 0.000 0.945 183 T CA -0.070 61.887 62.100 -0.238 0.000 1.030 183 T CB 1.066 69.837 68.868 -0.161 0.000 0.912 183 T HN 1.746 nan 8.240 nan 0.000 0.483 184 V N -0.088 119.674 119.914 -0.253 0.000 2.962 184 V HA 0.752 4.871 4.120 -0.001 0.000 0.313 184 V C -3.091 172.930 176.094 -0.122 0.000 1.099 184 V CA -3.408 58.764 62.300 -0.212 0.000 0.971 184 V CB 1.511 33.111 31.823 -0.371 0.000 1.028 184 V HN 0.557 nan 8.190 nan 0.000 0.430 185 P HA 0.078 nan 4.420 nan 0.000 0.261 185 P C 0.907 178.197 177.300 -0.017 0.000 1.173 185 P CA 0.584 63.669 63.100 -0.025 0.000 0.760 185 P CB 0.793 32.495 31.700 0.004 0.000 0.783 186 S N 2.063 117.753 115.700 -0.017 0.000 2.447 186 S HA -0.117 4.352 4.470 -0.001 0.000 0.233 186 S C 1.818 176.423 174.600 0.010 0.000 1.006 186 S CA 1.549 59.743 58.200 -0.010 0.000 0.957 186 S CB -0.534 62.660 63.200 -0.011 0.000 0.773 186 S HN 0.631 nan 8.310 nan 0.000 0.507 187 S N 0.817 116.525 115.700 0.014 0.000 2.423 187 S HA -0.039 4.430 4.470 -0.001 0.000 0.231 187 S C 1.615 176.238 174.600 0.038 0.000 1.014 187 S CA 1.110 59.323 58.200 0.022 0.000 0.965 187 S CB -0.401 62.809 63.200 0.017 0.000 0.785 187 S HN 0.554 nan 8.310 nan 0.000 0.495 188 S N 0.455 116.190 115.700 0.058 0.000 2.572 188 S HA 0.377 4.846 4.470 -0.001 0.000 0.228 188 S C 1.290 175.984 174.600 0.155 0.000 0.963 188 S CA -0.501 57.756 58.200 0.094 0.000 0.939 188 S CB -0.537 62.733 63.200 0.116 0.000 0.804 188 S HN 0.483 nan 8.310 nan 0.000 0.480 189 L N 0.983 122.277 121.223 0.119 0.000 2.072 189 L HA 0.161 4.501 4.340 -0.001 0.000 0.205 189 L C 2.926 179.863 176.870 0.111 0.000 1.079 189 L CA 1.198 56.120 54.840 0.138 0.000 0.752 189 L CB -1.175 40.925 42.059 0.068 0.000 0.906 189 L HN 0.537 nan 8.230 nan 0.000 0.436 190 G N -0.350 108.492 108.800 0.069 0.000 2.485 190 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.221 190 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.221 190 G C 1.586 176.512 174.900 0.043 0.000 1.115 190 G CA 1.696 46.826 45.100 0.050 0.000 0.751 190 G HN 0.492 nan 8.290 nan 0.000 0.567 191 T N -2.466 112.113 114.554 0.041 0.000 3.205 191 T HA 0.207 4.556 4.350 -0.001 0.000 0.238 191 T C 1.141 175.833 174.700 -0.013 0.000 0.974 191 T CA 0.282 62.391 62.100 0.014 0.000 1.246 191 T CB -0.212 68.659 68.868 0.005 0.000 1.007 191 T HN 0.232 nan 8.240 nan 0.000 0.414 192 Q N 3.396 123.171 119.800 -0.042 0.000 2.311 192 Q HA 0.301 4.640 4.340 -0.001 0.000 0.272 192 Q C -0.403 175.412 176.000 -0.308 0.000 1.012 192 Q CA -0.162 55.525 55.803 -0.194 0.000 0.891 192 Q CB 0.514 29.084 28.738 -0.279 0.000 1.201 192 Q HN 0.616 nan 8.270 nan 0.000 0.391 193 T N 2.208 116.589 114.554 -0.288 0.000 2.794 193 T HA 0.308 4.658 4.350 -0.001 0.000 0.296 193 T C -0.822 173.686 174.700 -0.321 0.000 0.949 193 T CA -0.388 61.599 62.100 -0.188 0.000 1.101 193 T CB 0.252 69.073 68.868 -0.078 0.000 0.905 193 T HN 0.431 nan 8.240 nan 0.000 0.516 194 Y N 2.546 122.914 120.300 0.113 0.000 2.328 194 Y HA 0.584 5.134 4.550 -0.001 0.000 0.337 194 Y C 0.262 176.321 175.900 0.266 0.000 0.966 194 Y CA -1.386 56.833 58.100 0.198 0.000 1.136 194 Y CB 1.171 39.736 38.460 0.175 0.000 1.170 194 Y HN 0.589 nan 8.280 nan 0.000 0.470 195 I N 3.364 124.172 120.570 0.397 0.000 2.474 195 I HA 0.360 4.529 4.170 -0.001 0.000 0.294 195 I C -0.725 175.371 176.117 -0.035 0.000 1.005 195 I CA -0.921 60.478 61.300 0.166 0.000 1.113 195 I CB 1.752 39.792 38.000 0.068 0.000 1.289 195 I HN 0.641 nan 8.210 nan 0.000 0.436 196 c N 5.043 123.415 118.600 -0.380 0.000 2.301 196 c HA 0.485 5.054 4.570 -0.001 0.000 0.313 196 c C -0.455 173.297 174.090 -0.563 0.000 1.121 196 c CA -0.849 54.877 56.329 -1.005 0.000 1.507 196 c CB -1.293 40.550 42.510 -1.111 0.000 1.975 196 c HN 0.770 nan 8.230 nan 0.000 0.425 197 N N 3.588 122.004 118.700 -0.472 0.000 2.401 197 N HA 0.436 5.176 4.740 -0.001 0.000 0.255 197 N C -0.650 174.709 175.510 -0.251 0.000 1.110 197 N CA -0.164 52.725 53.050 -0.268 0.000 0.949 197 N CB 1.282 39.666 38.487 -0.171 0.000 1.110 197 N HN 0.533 nan 8.380 nan 0.000 0.490 198 V N 2.444 122.234 119.914 -0.206 0.000 2.384 198 V HA 0.346 4.465 4.120 -0.001 0.000 0.287 198 V C -0.139 175.878 176.094 -0.128 0.000 1.020 198 V CA -0.879 61.312 62.300 -0.181 0.000 0.850 198 V CB 1.303 33.005 31.823 -0.203 0.000 0.987 198 V HN 0.668 nan 8.190 nan 0.000 0.436 199 N N 2.288 120.927 118.700 -0.102 0.000 2.372 199 N HA 0.379 5.118 4.740 -0.001 0.000 0.291 199 N C -1.364 174.137 175.510 -0.015 0.000 1.024 199 N CA -0.437 52.579 53.050 -0.057 0.000 0.873 199 N CB 1.610 40.068 38.487 -0.049 0.000 1.206 199 N HN 0.820 nan 8.380 nan 0.000 0.486 200 H N 2.442 121.442 119.070 -0.118 0.000 2.716 200 H HA 0.202 4.757 4.556 -0.002 0.000 0.260 200 H C 0.872 176.169 175.328 -0.052 0.000 1.280 200 H CA -0.396 55.589 56.048 -0.106 0.000 1.506 200 H CB 0.546 30.233 29.762 -0.125 0.000 1.514 200 H HN 0.499 nan 8.280 nan 0.000 0.502 201 K N 3.271 123.554 120.400 -0.195 0.000 2.074 201 K HA -0.070 4.249 4.320 -0.001 0.000 0.209 201 K C -0.964 175.481 176.600 -0.258 0.000 1.048 201 K CA 1.468 57.647 56.287 -0.179 0.000 0.926 201 K CB -0.566 31.861 32.500 -0.120 0.000 0.713 201 K HN 0.476 nan 8.250 nan 0.000 0.444 202 P HA -0.085 nan 4.420 nan 0.000 0.223 202 P C 0.575 177.741 177.300 -0.223 0.000 1.144 202 P CA 1.215 64.104 63.100 -0.352 0.000 0.783 202 P CB 0.133 31.569 31.700 -0.440 0.000 0.771 203 S N -2.857 112.708 115.700 -0.224 0.000 3.031 203 S HA 0.216 4.685 4.470 -0.001 0.000 0.253 203 S C 0.338 174.949 174.600 0.019 0.000 0.996 203 S CA -0.393 57.810 58.200 0.007 0.000 1.098 203 S CB -1.183 62.144 63.200 0.211 0.000 1.042 203 S HN -0.063 nan 8.310 nan 0.000 0.593 204 N N 0.836 119.519 118.700 -0.028 0.000 2.738 204 N HA -0.141 4.598 4.740 -0.001 0.000 0.249 204 N C -1.193 174.322 175.510 0.009 0.000 1.047 204 N CA 1.298 54.341 53.050 -0.012 0.000 0.707 204 N CB -1.433 37.050 38.487 -0.006 0.000 0.937 204 N HN 0.522 nan 8.380 nan 0.000 0.545 205 T N 1.204 115.771 114.554 0.022 0.000 2.864 205 T HA 0.310 4.659 4.350 -0.001 0.000 0.310 205 T C -0.301 174.399 174.700 0.001 0.000 1.040 205 T CA -0.544 61.574 62.100 0.031 0.000 0.977 205 T CB 1.207 70.129 68.868 0.091 0.000 0.976 205 T HN 0.157 nan 8.240 nan 0.000 0.459 206 K N 3.354 123.741 120.400 -0.021 0.000 2.413 206 K HA 0.705 5.024 4.320 -0.001 0.000 0.257 206 K C -1.344 175.224 176.600 -0.053 0.000 0.946 206 K CA -0.578 55.685 56.287 -0.040 0.000 0.823 206 K CB 1.347 33.827 32.500 -0.034 0.000 1.109 206 K HN 0.323 nan 8.250 nan 0.000 0.427 207 V N 2.864 122.731 119.914 -0.078 0.000 2.735 207 V HA 0.396 4.515 4.120 -0.001 0.000 0.310 207 V C -1.122 174.909 176.094 -0.105 0.000 1.061 207 V CA -0.920 61.327 62.300 -0.089 0.000 0.913 207 V CB 2.192 33.948 31.823 -0.112 0.000 1.005 207 V HN 0.747 nan 8.190 nan 0.000 0.428 208 D N 2.845 123.193 120.400 -0.087 0.000 2.549 208 D HA 0.497 5.136 4.640 -0.001 0.000 0.251 208 D C -0.717 175.540 176.300 -0.073 0.000 1.153 208 D CA -0.538 53.407 54.000 -0.091 0.000 0.861 208 D CB 2.190 42.954 40.800 -0.060 0.000 1.207 208 D HN 0.345 nan 8.370 nan 0.000 0.543 209 K N 1.588 121.934 120.400 -0.090 0.000 2.450 209 K HA 0.293 4.613 4.320 -0.001 0.000 0.257 209 K C -0.656 175.948 176.600 0.007 0.000 0.953 209 K CA -0.698 55.565 56.287 -0.040 0.000 0.844 209 K CB 1.277 33.748 32.500 -0.049 0.000 1.103 209 K HN 0.067 nan 8.250 nan 0.000 0.429 210 K N 2.851 123.280 120.400 0.047 0.000 2.322 210 K HA 0.265 4.584 4.320 -0.001 0.000 0.283 210 K C -0.933 175.750 176.600 0.138 0.000 1.042 210 K CA -0.489 55.858 56.287 0.099 0.000 0.958 210 K CB 0.685 33.231 32.500 0.075 0.000 0.984 210 K HN 0.334 nan 8.250 nan 0.000 0.473 211 V N 5.071 125.115 119.914 0.217 0.000 2.333 211 V HA 0.247 4.366 4.120 -0.001 0.000 0.274 211 V C -0.346 175.861 176.094 0.189 0.000 1.028 211 V CA -0.496 61.935 62.300 0.219 0.000 0.851 211 V CB 0.939 32.949 31.823 0.311 0.000 1.000 211 V HN 0.839 nan 8.190 nan 0.000 0.456 212 E N 5.285 125.566 120.200 0.135 0.000 2.320 212 E HA 0.536 4.885 4.350 -0.001 0.000 0.264 212 E C -2.703 173.947 176.600 0.083 0.000 0.923 212 E CA -2.198 54.269 56.400 0.110 0.000 0.796 212 E CB 2.018 31.771 29.700 0.088 0.000 1.262 212 E HN 0.433 nan 8.360 nan 0.000 0.428 213 P HA 0.150 nan 4.420 nan 0.000 0.276 213 P C -0.541 176.784 177.300 0.042 0.000 1.253 213 P CA -0.034 63.096 63.100 0.050 0.000 0.766 213 P CB 0.316 32.043 31.700 0.046 0.000 0.845 214 K N 0.000 120.422 120.400 0.036 0.000 2.780 214 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 214 K CA 0.000 56.304 56.287 0.029 0.000 0.838 214 K CB 0.000 32.515 32.500 0.026 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543