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 2fm2_1_C DATA FIRST_RESID 29 DATA SEQUENCE VEGEVQIVST ATQTFLATCI NGVCWTVYHG AGTRTIASPK GPVIQMYTNV DATA SEQUENCE DQDLVGWPAP QGSRSLTPCT CGSSDLYLVT RHADVIPVRR RGDSRGSLLS DATA SEQUENCE PRPISYLKGS SGGPLLCPAG HAVGLFRAAV CTRGVAKAVD FIPVENLETT DATA SEQUENCE M 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 176.089 176.094 -0.008 0.000 1.182 29 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 29 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 30 E N 0.423 120.619 120.200 -0.006 0.000 2.272 30 E HA 0.654 5.004 4.350 -0.000 0.000 0.269 30 E C -0.307 176.290 176.600 -0.004 0.000 0.877 30 E CA -0.594 55.802 56.400 -0.007 0.000 0.755 30 E CB 2.721 32.419 29.700 -0.005 0.000 1.192 30 E HN 1.017 nan 8.360 nan 0.000 0.422 31 G N 1.323 110.119 108.800 -0.005 0.000 2.371 31 G HA2 0.261 4.221 3.960 -0.000 0.000 0.326 31 G HA3 0.261 4.221 3.960 -0.000 0.000 0.326 31 G C 0.059 174.963 174.900 0.007 0.000 1.127 31 G CA -0.315 44.784 45.100 -0.002 0.000 0.885 31 G HN 0.427 nan 8.290 nan 0.000 0.477 32 E N 0.139 120.348 120.200 0.016 0.000 2.190 32 E HA 0.064 4.414 4.350 -0.000 0.000 0.191 32 E C 0.751 177.377 176.600 0.044 0.000 0.978 32 E CA 0.291 56.710 56.400 0.032 0.000 0.839 32 E CB 0.554 30.274 29.700 0.034 0.000 0.787 32 E HN 0.227 nan 8.360 nan 0.000 0.473 33 V N 2.325 122.258 119.914 0.031 0.000 2.347 33 V HA 0.252 4.372 4.120 -0.000 0.000 0.280 33 V C -0.622 175.477 176.094 0.007 0.000 1.021 33 V CA -0.764 61.556 62.300 0.034 0.000 0.847 33 V CB 1.282 33.123 31.823 0.031 0.000 0.990 33 V HN 0.038 nan 8.190 nan 0.000 0.444 34 Q N 4.127 123.930 119.800 0.005 0.000 2.257 34 Q HA 0.587 4.927 4.340 -0.000 0.000 0.255 34 Q C -0.573 175.386 176.000 -0.068 0.000 0.920 34 Q CA -0.110 55.670 55.803 -0.038 0.000 0.927 34 Q CB 2.002 30.710 28.738 -0.050 0.000 1.229 34 Q HN 0.662 nan 8.270 nan 0.000 0.433 35 I N 3.398 123.912 120.570 -0.093 0.000 2.301 35 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 35 I C -0.065 175.939 176.117 -0.189 0.000 1.046 35 I CA -0.838 60.386 61.300 -0.127 0.000 1.282 35 I CB 0.320 38.258 38.000 -0.105 0.000 1.409 35 I HN 0.380 nan 8.210 nan 0.000 0.484 36 V N 3.134 122.861 119.914 -0.311 0.000 3.096 36 V HA 0.941 5.061 4.120 -0.000 0.000 0.319 36 V C -0.152 175.660 176.094 -0.470 0.000 1.103 36 V CA -0.472 61.577 62.300 -0.418 0.000 1.016 36 V CB 1.958 33.442 31.823 -0.565 0.000 1.090 36 V HN 0.791 nan 8.190 nan 0.000 0.449 37 S N 0.276 115.769 115.700 -0.345 0.000 2.542 37 S HA 0.747 5.217 4.470 -0.000 0.000 0.276 37 S C -0.522 174.059 174.600 -0.031 0.000 1.148 37 S CA -0.110 57.994 58.200 -0.159 0.000 0.886 37 S CB 1.327 64.482 63.200 -0.075 0.000 1.109 37 S HN 1.760 nan 8.310 nan 0.000 0.458 38 T N -0.762 113.861 114.554 0.115 0.000 2.938 38 T HA 0.813 5.163 4.350 -0.000 0.000 0.285 38 T C 1.530 176.280 174.700 0.083 0.000 1.028 38 T CA -0.482 61.690 62.100 0.121 0.000 1.005 38 T CB 1.045 70.036 68.868 0.206 0.000 1.157 38 T HN 1.283 nan 8.240 nan 0.000 0.550 39 A N 0.886 123.741 122.820 0.058 0.000 1.948 39 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 39 A C 2.376 179.991 177.584 0.051 0.000 1.177 39 A CA 2.547 54.609 52.037 0.042 0.000 0.636 39 A CB -1.768 17.250 19.000 0.031 0.000 0.815 39 A HN 1.053 nan 8.150 nan 0.000 0.449 40 T N -2.203 112.390 114.554 0.065 0.000 2.852 40 T HA 0.144 4.494 4.350 -0.000 0.000 0.256 40 T C 1.003 175.753 174.700 0.084 0.000 1.038 40 T CA 0.857 62.995 62.100 0.063 0.000 1.141 40 T CB -0.249 68.650 68.868 0.052 0.000 0.869 40 T HN 0.783 nan 8.240 nan 0.000 0.439 41 Q N -0.301 119.579 119.800 0.132 0.000 2.991 41 Q HA 0.696 5.036 4.340 -0.000 0.000 0.322 41 Q C -1.645 174.505 176.000 0.251 0.000 0.978 41 Q CA -1.128 54.781 55.803 0.176 0.000 0.787 41 Q CB 1.526 30.366 28.738 0.170 0.000 1.492 41 Q HN 0.050 nan 8.270 nan 0.000 0.498 42 T N 0.960 115.691 114.554 0.295 0.000 2.952 42 T HA 0.689 5.038 4.350 -0.000 0.000 0.305 42 T C -1.342 173.579 174.700 0.368 0.000 1.064 42 T CA -0.500 61.724 62.100 0.208 0.000 1.008 42 T CB 0.801 69.709 68.868 0.068 0.000 1.078 42 T HN 0.564 nan 8.240 nan 0.000 0.459 43 F N 0.386 120.348 119.950 0.020 0.000 3.413 43 F HA 0.860 5.387 4.527 -0.000 0.000 0.328 43 F C -1.954 173.863 175.800 0.030 0.000 1.209 43 F CA -1.597 56.419 58.000 0.027 0.000 0.930 43 F CB 0.626 39.637 39.000 0.017 0.000 1.559 43 F HN 0.390 nan 8.300 nan 0.000 0.523 44 L N 0.647 121.957 121.223 0.144 0.000 2.283 44 L HA 0.957 5.297 4.340 -0.000 0.000 0.259 44 L C -0.721 176.223 176.870 0.122 0.000 1.027 44 L CA -1.281 53.585 54.840 0.044 0.000 0.828 44 L CB 1.920 44.041 42.059 0.103 0.000 1.380 44 L HN 0.993 nan 8.230 nan 0.000 0.425 45 A N -0.045 122.833 122.820 0.098 0.000 2.498 45 A HA 0.883 5.203 4.320 -0.000 0.000 0.298 45 A C -1.079 176.604 177.584 0.165 0.000 1.075 45 A CA -0.437 51.711 52.037 0.185 0.000 0.714 45 A CB 2.056 21.176 19.000 0.199 0.000 1.299 45 A HN 0.568 nan 8.150 nan 0.000 0.407 46 T N 0.676 115.365 114.554 0.224 0.000 2.928 46 T HA 0.409 4.759 4.350 -0.000 0.000 0.296 46 T C -0.799 174.065 174.700 0.272 0.000 1.000 46 T CA -0.256 61.966 62.100 0.204 0.000 0.989 46 T CB 0.862 69.846 68.868 0.193 0.000 1.005 46 T HN 0.721 nan 8.240 nan 0.000 0.442 47 C N 4.245 123.662 119.300 0.195 0.000 2.394 47 C HA 0.632 5.092 4.460 -0.000 0.000 0.362 47 C C 0.237 175.374 174.990 0.245 0.000 1.268 47 C CA -0.650 58.485 59.018 0.196 0.000 1.828 47 C CB -1.671 26.131 27.740 0.104 0.000 2.442 47 C HN 0.720 nan 8.230 nan 0.000 0.549 48 I N 4.230 125.040 120.570 0.399 0.000 2.534 48 I HA 0.315 4.485 4.170 -0.000 0.000 0.288 48 I C -0.363 175.984 176.117 0.382 0.000 1.077 48 I CA -0.347 61.151 61.300 0.330 0.000 1.051 48 I CB 1.648 39.797 38.000 0.248 0.000 1.234 48 I HN 0.616 nan 8.210 nan 0.000 0.425 49 N N 4.417 123.241 118.700 0.207 0.000 2.725 49 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 49 N C 0.819 176.431 175.510 0.170 0.000 1.103 49 N CA 1.499 54.656 53.050 0.179 0.000 0.707 49 N CB -1.094 37.515 38.487 0.203 0.000 1.043 49 N HN 1.195 nan 8.380 nan 0.000 0.553 50 G N -3.359 105.518 108.800 0.129 0.000 2.179 50 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 50 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 50 G C 0.033 174.956 174.900 0.038 0.000 0.977 50 G CA 0.411 45.558 45.100 0.078 0.000 0.641 50 G HN 0.556 nan 8.290 nan 0.000 0.533 51 V N 0.125 120.049 119.914 0.016 0.000 2.732 51 V HA 0.635 4.755 4.120 -0.000 0.000 0.310 51 V C 0.712 176.625 176.094 -0.302 0.000 1.053 51 V CA -0.429 61.712 62.300 -0.265 0.000 0.957 51 V CB 1.897 33.283 31.823 -0.727 0.000 1.018 51 V HN 0.607 nan 8.190 nan 0.000 0.452 52 C N 5.186 124.339 119.300 -0.244 0.000 2.203 52 C HA 0.596 5.056 4.460 -0.000 0.000 0.325 52 C C -0.518 174.453 174.990 -0.032 0.000 1.156 52 C CA -0.966 58.058 59.018 0.010 0.000 1.597 52 C CB -1.486 26.369 27.740 0.192 0.000 2.148 52 C HN 0.797 nan 8.230 nan 0.000 0.472 53 W N 4.051 125.449 121.300 0.164 0.000 2.448 53 W HA 0.656 5.316 4.660 -0.000 0.000 0.339 53 W C 0.703 177.290 176.519 0.113 0.000 1.124 53 W CA -0.139 57.259 57.345 0.089 0.000 1.262 53 W CB 1.300 30.796 29.460 0.059 0.000 1.251 53 W HN 0.648 nan 8.180 nan 0.000 0.597 54 T N -0.294 114.438 114.554 0.298 0.000 2.665 54 T HA 0.471 4.821 4.350 -0.000 0.000 0.303 54 T C -1.411 173.357 174.700 0.113 0.000 1.334 54 T CA -0.760 61.492 62.100 0.253 0.000 1.011 54 T CB 0.439 69.550 68.868 0.405 0.000 1.573 54 T HN 0.447 nan 8.240 nan 0.000 0.492 55 V N 2.141 122.050 119.914 -0.008 0.000 2.509 55 V HA 0.482 4.602 4.120 -0.000 0.000 0.284 55 V C 1.106 177.038 176.094 -0.270 0.000 1.047 55 V CA -0.499 61.668 62.300 -0.222 0.000 0.952 55 V CB 0.638 32.089 31.823 -0.620 0.000 0.988 55 V HN 0.936 nan 8.190 nan 0.000 0.469 56 Y N 4.270 124.439 120.300 -0.218 0.000 2.256 56 Y HA -0.256 4.294 4.550 -0.000 0.000 0.288 56 Y C 2.499 178.305 175.900 -0.156 0.000 1.155 56 Y CA 2.516 60.529 58.100 -0.146 0.000 1.203 56 Y CB -0.132 38.291 38.460 -0.060 0.000 0.980 56 Y HN 0.918 nan 8.280 nan 0.000 0.530 57 H N -2.707 116.354 119.070 -0.015 0.000 2.559 57 H HA 0.127 4.683 4.556 -0.000 0.000 0.273 57 H C 1.799 176.934 175.328 -0.322 0.000 1.000 57 H CA 0.888 56.869 56.048 -0.113 0.000 1.195 57 H CB -0.249 29.468 29.762 -0.075 0.000 1.368 57 H HN 0.462 nan 8.280 nan 0.000 0.592 58 G N 0.291 108.665 108.800 -0.711 0.000 2.763 58 G HA2 0.196 4.156 3.960 -0.000 0.000 0.205 58 G HA3 0.196 4.156 3.960 -0.000 0.000 0.205 58 G C 1.713 176.186 174.900 -0.711 0.000 1.137 58 G CA 0.456 44.811 45.100 -1.242 0.000 0.839 58 G HN 0.495 nan 8.290 nan 0.000 0.596 59 A N -0.357 122.255 122.820 -0.347 0.000 1.997 59 A HA 0.526 4.846 4.320 -0.000 0.000 0.212 59 A C 1.920 179.403 177.584 -0.168 0.000 1.178 59 A CA 1.510 53.592 52.037 0.075 0.000 0.698 59 A CB -0.639 18.556 19.000 0.324 0.000 0.842 59 A HN 1.740 nan 8.150 nan 0.000 0.458 60 G N -0.581 107.890 108.800 -0.548 0.000 2.531 60 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.274 60 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.274 60 G C 0.725 175.226 174.900 -0.665 0.000 1.159 60 G CA 1.388 45.914 45.100 -0.956 0.000 0.969 60 G HN 1.243 nan 8.290 nan 0.000 0.554 61 T N -0.966 113.413 114.554 -0.293 0.000 3.176 61 T HA 0.518 4.868 4.350 -0.000 0.000 0.263 61 T C 0.942 175.659 174.700 0.027 0.000 1.021 61 T CA 0.472 62.529 62.100 -0.071 0.000 0.905 61 T CB 0.305 69.188 68.868 0.025 0.000 1.057 61 T HN 0.662 nan 8.240 nan 0.000 0.558 62 R N 1.597 122.133 120.500 0.060 0.000 2.756 62 R HA 0.303 4.643 4.340 -0.000 0.000 0.264 62 R C 0.544 177.060 176.300 0.361 0.000 1.026 62 R CA 0.250 56.452 56.100 0.170 0.000 1.121 62 R CB 0.306 30.717 30.300 0.185 0.000 0.999 62 R HN 0.223 nan 8.270 nan 0.000 0.449 63 T N 1.819 116.525 114.554 0.253 0.000 2.918 63 T HA 0.367 4.717 4.350 -0.000 0.000 0.283 63 T C -0.102 174.584 174.700 -0.024 0.000 1.001 63 T CA -0.724 61.524 62.100 0.246 0.000 1.041 63 T CB 0.605 69.525 68.868 0.087 0.000 1.028 63 T HN 0.425 nan 8.240 nan 0.000 0.511 64 I N 3.278 123.560 120.570 -0.480 0.000 2.385 64 I HA 0.631 4.801 4.170 -0.000 0.000 0.294 64 I C 0.548 176.406 176.117 -0.432 0.000 0.988 64 I CA -0.867 59.938 61.300 -0.826 0.000 1.265 64 I CB 1.100 38.085 38.000 -1.692 0.000 1.388 64 I HN 0.853 nan 8.210 nan 0.000 0.480 65 A N 5.287 127.909 122.820 -0.330 0.000 2.466 65 A HA 0.470 4.790 4.320 -0.000 0.000 0.238 65 A C -0.113 177.350 177.584 -0.202 0.000 1.074 65 A CA 0.321 52.231 52.037 -0.211 0.000 0.774 65 A CB 0.276 19.177 19.000 -0.167 0.000 1.015 65 A HN 0.803 nan 8.150 nan 0.000 0.498 66 S N 1.451 117.066 115.700 -0.141 0.000 2.535 66 S HA 0.592 5.062 4.470 -0.000 0.000 0.272 66 S C -2.387 172.162 174.600 -0.084 0.000 1.149 66 S CA -0.522 57.608 58.200 -0.116 0.000 0.888 66 S CB 1.881 65.013 63.200 -0.112 0.000 1.110 66 S HN 0.460 nan 8.310 nan 0.000 0.463 67 P HA -0.020 nan 4.420 nan 0.000 0.229 67 P C 0.296 177.568 177.300 -0.047 0.000 1.150 67 P CA 0.921 63.988 63.100 -0.055 0.000 0.765 67 P CB -0.067 31.604 31.700 -0.049 0.000 0.783 68 K N -0.481 119.890 120.400 -0.049 0.000 2.414 68 K HA 0.419 4.739 4.320 -0.000 0.000 0.204 68 K C 0.745 177.321 176.600 -0.041 0.000 1.026 68 K CA 0.176 56.439 56.287 -0.040 0.000 1.108 68 K CB 0.894 33.372 32.500 -0.037 0.000 0.855 68 K HN 0.156 nan 8.250 nan 0.000 0.517 69 G N 2.666 111.437 108.800 -0.050 0.000 2.479 69 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.686 69 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.686 69 G C -3.198 171.664 174.900 -0.063 0.000 1.295 69 G CA -1.265 43.806 45.100 -0.049 0.000 0.922 69 G HN -0.130 nan 8.290 nan 0.000 0.582 70 P HA 0.420 nan 4.420 nan 0.000 0.271 70 P C -0.044 177.222 177.300 -0.057 0.000 1.216 70 P CA 0.032 63.088 63.100 -0.073 0.000 0.771 70 P CB 1.681 33.353 31.700 -0.048 0.000 0.864 71 V N 5.578 125.443 119.914 -0.082 0.000 2.417 71 V HA 0.407 4.527 4.120 -0.000 0.000 0.291 71 V C 0.303 176.430 176.094 0.056 0.000 1.024 71 V CA -1.168 61.111 62.300 -0.034 0.000 0.861 71 V CB 0.574 32.361 31.823 -0.059 0.000 0.985 71 V HN 0.476 nan 8.190 nan 0.000 0.436 72 I N 3.847 124.473 120.570 0.092 0.000 2.882 72 I HA 0.420 4.590 4.170 -0.000 0.000 0.286 72 I C 0.412 176.670 176.117 0.235 0.000 1.139 72 I CA -0.381 61.017 61.300 0.164 0.000 1.379 72 I CB 0.413 38.454 38.000 0.070 0.000 1.410 72 I HN 0.665 nan 8.210 nan 0.000 0.594 73 Q N 3.423 123.329 119.800 0.176 0.000 2.330 73 Q HA 0.122 4.462 4.340 -0.000 0.000 0.279 73 Q C 0.356 176.263 176.000 -0.155 0.000 1.024 73 Q CA 0.157 55.905 55.803 -0.091 0.000 0.900 73 Q CB 1.324 29.897 28.738 -0.276 0.000 1.221 73 Q HN 0.727 nan 8.270 nan 0.000 0.396 74 M N 1.223 120.647 119.600 -0.293 0.000 2.287 74 M HA 0.000 4.480 4.480 -0.000 0.000 0.266 74 M C -0.483 175.390 176.300 -0.712 0.000 1.079 74 M CA 1.205 56.171 55.300 -0.557 0.000 1.146 74 M CB 0.532 32.640 32.600 -0.821 0.000 1.374 74 M HN 0.513 nan 8.290 nan 0.000 0.435 75 Y N -0.821 119.392 120.300 -0.144 0.000 2.406 75 Y HA 0.420 4.970 4.550 -0.000 0.000 0.340 75 Y C -0.600 175.266 175.900 -0.058 0.000 0.975 75 Y CA -1.351 56.717 58.100 -0.054 0.000 1.056 75 Y CB 1.512 39.998 38.460 0.042 0.000 1.210 75 Y HN -0.229 nan 8.280 nan 0.000 0.448 76 T N 2.882 117.522 114.554 0.143 0.000 2.879 76 T HA 0.307 4.657 4.350 -0.000 0.000 0.290 76 T C -1.021 173.741 174.700 0.103 0.000 0.993 76 T CA -0.936 61.233 62.100 0.115 0.000 0.975 76 T CB 0.934 69.866 68.868 0.106 0.000 0.981 76 T HN 0.525 nan 8.240 nan 0.000 0.439 77 N N 3.257 122.002 118.700 0.074 0.000 2.727 77 N HA 0.170 4.910 4.740 -0.000 0.000 0.252 77 N C 0.955 176.379 175.510 -0.143 0.000 1.283 77 N CA -0.306 52.737 53.050 -0.010 0.000 0.782 77 N CB 0.910 39.415 38.487 0.030 0.000 1.199 77 N HN 0.304 nan 8.380 nan 0.000 0.520 78 V N 1.256 120.965 119.914 -0.341 0.000 2.332 78 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 78 V C 1.971 177.864 176.094 -0.335 0.000 1.055 78 V CA 2.162 64.058 62.300 -0.673 0.000 1.038 78 V CB -0.557 30.836 31.823 -0.717 0.000 0.651 78 V HN 0.587 nan 8.190 nan 0.000 0.450 79 D N -0.087 120.193 120.400 -0.200 0.000 2.149 79 D HA -0.230 4.410 4.640 -0.000 0.000 0.198 79 D C 2.099 178.341 176.300 -0.096 0.000 0.990 79 D CA 1.550 55.475 54.000 -0.125 0.000 0.839 79 D CB -0.075 40.672 40.800 -0.088 0.000 0.948 79 D HN 0.550 nan 8.370 nan 0.000 0.460 80 Q N -0.858 118.891 119.800 -0.085 0.000 2.247 80 Q HA 0.086 4.426 4.340 -0.000 0.000 0.204 80 Q C -0.214 175.768 176.000 -0.029 0.000 0.872 80 Q CA 0.243 56.013 55.803 -0.056 0.000 0.951 80 Q CB 0.861 29.568 28.738 -0.053 0.000 1.099 80 Q HN 0.152 nan 8.270 nan 0.000 0.501 81 D N 0.130 120.510 120.400 -0.034 0.000 2.945 81 D HA -0.189 4.451 4.640 -0.000 0.000 0.225 81 D C -1.314 175.033 176.300 0.077 0.000 1.158 81 D CA 0.512 54.543 54.000 0.051 0.000 0.805 81 D CB -0.834 40.022 40.800 0.092 0.000 1.098 81 D HN 0.198 nan 8.370 nan 0.000 0.426 82 L N 0.153 121.418 121.223 0.071 0.000 2.341 82 L HA 0.727 5.067 4.340 -0.000 0.000 0.278 82 L C -0.524 176.453 176.870 0.178 0.000 1.005 82 L CA -0.744 54.167 54.840 0.120 0.000 0.818 82 L CB 1.916 44.019 42.059 0.074 0.000 1.259 82 L HN 0.031 nan 8.230 nan 0.000 0.418 83 V N 1.376 121.389 119.914 0.165 0.000 3.159 83 V HA 1.098 5.218 4.120 -0.000 0.000 0.308 83 V C -0.557 175.477 176.094 -0.101 0.000 1.190 83 V CA 0.050 62.350 62.300 -0.000 0.000 1.037 83 V CB 1.657 33.340 31.823 -0.233 0.000 1.060 83 V HN 1.052 nan 8.190 nan 0.000 0.437 84 G N 1.404 109.980 108.800 -0.374 0.000 2.766 84 G HA2 0.608 4.568 3.960 -0.000 0.000 0.297 84 G HA3 0.608 4.568 3.960 -0.000 0.000 0.297 84 G C -1.627 172.976 174.900 -0.495 0.000 1.431 84 G CA -0.570 44.186 45.100 -0.573 0.000 1.042 84 G HN 0.797 nan 8.290 nan 0.000 0.542 85 W N 0.269 121.419 121.300 -0.250 0.000 2.804 85 W HA 0.477 5.137 4.660 -0.000 0.000 0.352 85 W C -2.420 173.967 176.519 -0.220 0.000 1.153 85 W CA -1.977 55.251 57.345 -0.196 0.000 1.119 85 W CB 1.604 30.988 29.460 -0.126 0.000 1.448 85 W HN 0.258 nan 8.180 nan 0.000 0.600 86 P HA 0.105 nan 4.420 nan 0.000 0.271 86 P C -0.317 176.989 177.300 0.010 0.000 1.216 86 P CA 0.198 63.298 63.100 -0.001 0.000 0.771 86 P CB 0.433 32.126 31.700 -0.012 0.000 0.864 87 A N 6.076 128.892 122.820 -0.008 0.000 2.566 87 A HA 0.187 4.507 4.320 -0.000 0.000 0.245 87 A C -1.448 176.124 177.584 -0.021 0.000 1.056 87 A CA -0.454 51.582 52.037 -0.002 0.000 0.757 87 A CB -1.186 17.819 19.000 0.008 0.000 0.979 87 A HN 0.436 nan 8.150 nan 0.000 0.508 88 P HA 0.110 nan 4.420 nan 0.000 0.277 88 P C -0.471 176.799 177.300 -0.049 0.000 1.276 88 P CA -0.297 62.761 63.100 -0.069 0.000 0.788 88 P CB 0.483 32.119 31.700 -0.106 0.000 1.114 89 Q N -1.197 118.569 119.800 -0.056 0.000 2.394 89 Q HA 0.388 4.728 4.340 -0.000 0.000 0.248 89 Q C 1.016 176.993 176.000 -0.039 0.000 0.992 89 Q CA 0.464 56.242 55.803 -0.042 0.000 0.888 89 Q CB 0.055 28.766 28.738 -0.044 0.000 1.257 89 Q HN 0.858 nan 8.270 nan 0.000 0.462 90 G N 0.899 109.682 108.800 -0.029 0.000 2.143 90 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.248 90 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.248 90 G C 0.009 174.897 174.900 -0.020 0.000 0.991 90 G CA 0.393 45.478 45.100 -0.025 0.000 0.689 90 G HN 0.720 nan 8.290 nan 0.000 0.522 91 S N -0.968 114.723 115.700 -0.015 0.000 2.600 91 S HA 0.911 5.381 4.470 -0.000 0.000 0.300 91 S C -0.301 174.300 174.600 0.003 0.000 1.087 91 S CA -0.146 58.051 58.200 -0.005 0.000 0.965 91 S CB 2.165 65.363 63.200 -0.002 0.000 1.089 91 S HN 1.205 nan 8.310 nan 0.000 0.496 92 R N 0.488 120.994 120.500 0.011 0.000 2.621 92 R HA 0.667 5.007 4.340 -0.000 0.000 0.284 92 R C -1.058 175.257 176.300 0.025 0.000 0.998 92 R CA -0.658 55.450 56.100 0.013 0.000 0.895 92 R CB 1.404 31.708 30.300 0.007 0.000 1.195 92 R HN 0.491 nan 8.270 nan 0.000 0.450 93 S N 2.110 117.827 115.700 0.029 0.000 2.576 93 S HA 0.200 4.670 4.470 -0.000 0.000 0.276 93 S C -0.194 174.419 174.600 0.021 0.000 1.339 93 S CA -0.603 57.623 58.200 0.044 0.000 1.039 93 S CB 0.625 63.859 63.200 0.056 0.000 0.902 93 S HN 0.429 nan 8.310 nan 0.000 0.516 94 L N 2.808 124.050 121.223 0.032 0.000 2.379 94 L HA 0.460 4.800 4.340 -0.000 0.000 0.269 94 L C 0.151 176.990 176.870 -0.052 0.000 1.084 94 L CA 0.191 55.025 54.840 -0.009 0.000 0.802 94 L CB 1.221 43.295 42.059 0.025 0.000 1.175 94 L HN 0.586 nan 8.230 nan 0.000 0.448 95 T N 4.563 119.013 114.554 -0.173 0.000 2.845 95 T HA 0.434 4.784 4.350 -0.000 0.000 0.288 95 T C -2.474 172.133 174.700 -0.154 0.000 0.980 95 T CA -0.994 60.951 62.100 -0.257 0.000 1.071 95 T CB 1.097 69.578 68.868 -0.645 0.000 0.941 95 T HN 0.443 nan 8.240 nan 0.000 0.487 96 P HA 0.169 nan 4.420 nan 0.000 0.271 96 P C -0.160 177.206 177.300 0.110 0.000 1.218 96 P CA -0.626 62.484 63.100 0.016 0.000 0.780 96 P CB 0.404 32.109 31.700 0.007 0.000 0.901 97 C N 2.820 122.192 119.300 0.120 0.000 2.601 97 C HA 0.356 4.816 4.460 -0.000 0.000 0.409 97 C C 1.261 176.308 174.990 0.093 0.000 1.293 97 C CA 0.730 59.836 59.018 0.147 0.000 2.101 97 C CB -0.969 26.818 27.740 0.079 0.000 2.639 97 C HN 0.771 nan 8.230 nan 0.000 0.592 98 T N 0.276 114.878 114.554 0.079 0.000 3.399 98 T HA 0.129 4.479 4.350 -0.000 0.000 0.305 98 T C 0.420 175.129 174.700 0.016 0.000 0.983 98 T CA 0.227 62.355 62.100 0.047 0.000 0.967 98 T CB -1.036 67.869 68.868 0.061 0.000 1.186 98 T HN 0.951 nan 8.240 nan 0.000 0.504 99 C N -0.934 118.365 119.300 -0.001 0.000 3.183 99 C HA 0.785 5.245 4.460 -0.000 0.000 0.285 99 C C 2.393 177.381 174.990 -0.003 0.000 1.313 99 C CA -0.027 58.982 59.018 -0.014 0.000 1.711 99 C CB -0.859 26.856 27.740 -0.042 0.000 2.135 99 C HN 0.826 nan 8.230 nan 0.000 0.651 100 G N 1.582 110.386 108.800 0.006 0.000 2.228 100 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.270 100 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.270 100 G C 0.431 175.337 174.900 0.010 0.000 0.976 100 G CA 0.860 45.967 45.100 0.012 0.000 0.636 100 G HN 1.051 nan 8.290 nan 0.000 0.542 101 S N -0.285 115.417 115.700 0.002 0.000 2.553 101 S HA 0.308 4.778 4.470 -0.000 0.000 0.293 101 S C 1.459 176.056 174.600 -0.005 0.000 1.296 101 S CA 1.039 59.239 58.200 -0.000 0.000 1.046 101 S CB 0.511 63.712 63.200 0.003 0.000 0.810 101 S HN 0.686 nan 8.310 nan 0.000 0.505 102 S N 1.860 117.552 115.700 -0.014 0.000 2.578 102 S HA 0.176 4.646 4.470 -0.000 0.000 0.231 102 S C -0.603 173.955 174.600 -0.070 0.000 0.994 102 S CA -0.463 57.724 58.200 -0.021 0.000 0.956 102 S CB 0.139 63.336 63.200 -0.005 0.000 0.870 102 S HN 0.714 nan 8.310 nan 0.000 0.494 103 D N 2.603 122.948 120.400 -0.091 0.000 2.479 103 D HA 0.268 4.908 4.640 -0.000 0.000 0.218 103 D C -0.703 175.386 176.300 -0.351 0.000 1.131 103 D CA -0.221 53.659 54.000 -0.201 0.000 0.916 103 D CB 0.812 41.552 40.800 -0.099 0.000 1.022 103 D HN 0.091 nan 8.370 nan 0.000 0.515 104 L N 1.633 122.607 121.223 -0.415 0.000 2.399 104 L HA 0.386 4.726 4.340 -0.000 0.000 0.265 104 L C -0.407 176.045 176.870 -0.697 0.000 1.089 104 L CA -0.808 53.793 54.840 -0.398 0.000 0.802 104 L CB 0.217 42.110 42.059 -0.275 0.000 1.180 104 L HN 0.221 nan 8.230 nan 0.000 0.454 105 Y N 1.584 121.834 120.300 -0.083 0.000 2.331 105 Y HA 0.512 5.062 4.550 -0.000 0.000 0.326 105 Y C -0.446 175.402 175.900 -0.087 0.000 1.020 105 Y CA -0.847 57.214 58.100 -0.065 0.000 1.136 105 Y CB 1.776 40.212 38.460 -0.040 0.000 1.157 105 Y HN 0.329 nan 8.280 nan 0.000 0.444 106 L N 4.539 125.764 121.223 0.004 0.000 2.289 106 L HA 0.735 5.075 4.340 -0.000 0.000 0.285 106 L C -1.079 175.775 176.870 -0.027 0.000 1.049 106 L CA -0.534 54.264 54.840 -0.071 0.000 0.804 106 L CB 1.050 42.982 42.059 -0.211 0.000 1.195 106 L HN 0.413 nan 8.230 nan 0.000 0.428 107 V N 4.404 124.305 119.914 -0.022 0.000 2.370 107 V HA 0.454 4.574 4.120 -0.000 0.000 0.279 107 V C 0.621 176.695 176.094 -0.033 0.000 1.029 107 V CA -0.232 62.062 62.300 -0.010 0.000 0.870 107 V CB 1.051 32.880 31.823 0.011 0.000 0.984 107 V HN 0.963 nan 8.190 nan 0.000 0.451 108 T N 2.341 116.857 114.554 -0.063 0.000 2.847 108 T HA 0.333 4.683 4.350 -0.000 0.000 0.279 108 T C 1.050 175.688 174.700 -0.103 0.000 0.984 108 T CA -0.612 61.432 62.100 -0.093 0.000 0.988 108 T CB 0.825 69.583 68.868 -0.183 0.000 1.040 108 T HN 0.693 nan 8.240 nan 0.000 0.528 109 R N -0.549 119.842 120.500 -0.183 0.000 2.339 109 R HA 0.073 4.413 4.340 -0.000 0.000 0.199 109 R C 1.155 177.227 176.300 -0.380 0.000 1.018 109 R CA 0.987 56.928 56.100 -0.264 0.000 1.036 109 R CB -0.718 29.410 30.300 -0.287 0.000 0.899 109 R HN 0.676 nan 8.270 nan 0.000 0.473 110 H N 0.094 119.118 119.070 -0.076 0.000 2.549 110 H HA 0.429 4.985 4.556 -0.000 0.000 0.279 110 H C 0.769 176.064 175.328 -0.055 0.000 1.018 110 H CA 0.197 56.202 56.048 -0.071 0.000 1.175 110 H CB 0.975 30.670 29.762 -0.112 0.000 1.485 110 H HN 0.347 nan 8.280 nan 0.000 0.543 111 A N 0.629 123.453 122.820 0.007 0.000 3.201 111 A HA -0.191 4.129 4.320 -0.000 0.000 0.260 111 A C 0.024 177.617 177.584 0.016 0.000 1.222 111 A CA 0.826 52.867 52.037 0.008 0.000 1.124 111 A CB -1.687 17.324 19.000 0.019 0.000 1.155 111 A HN 0.340 nan 8.150 nan 0.000 0.924 112 D N -0.265 120.138 120.400 0.005 0.000 2.372 112 D HA 0.452 5.092 4.640 -0.000 0.000 0.243 112 D C 0.192 176.512 176.300 0.032 0.000 1.121 112 D CA 0.425 54.441 54.000 0.026 0.000 0.898 112 D CB 1.368 42.153 40.800 -0.025 0.000 1.202 112 D HN 0.315 nan 8.370 nan 0.000 0.428 113 V N 2.936 122.896 119.914 0.076 0.000 2.459 113 V HA 0.415 4.535 4.120 -0.000 0.000 0.295 113 V C 0.311 176.486 176.094 0.135 0.000 1.029 113 V CA -0.700 61.654 62.300 0.089 0.000 0.874 113 V CB 1.632 33.502 31.823 0.077 0.000 0.985 113 V HN 0.344 nan 8.190 nan 0.000 0.438 114 I N 6.121 126.762 120.570 0.119 0.000 2.411 114 I HA 0.367 4.537 4.170 -0.000 0.000 0.284 114 I C -2.618 173.532 176.117 0.055 0.000 1.012 114 I CA -2.025 59.336 61.300 0.101 0.000 1.119 114 I CB 2.599 40.639 38.000 0.068 0.000 1.261 114 I HN 0.408 nan 8.210 nan 0.000 0.448 115 P HA 0.098 nan 4.420 nan 0.000 0.271 115 P C -0.866 176.339 177.300 -0.158 0.000 1.233 115 P CA 0.034 63.064 63.100 -0.116 0.000 0.764 115 P CB 0.636 32.322 31.700 -0.024 0.000 0.825 116 V N 5.186 124.948 119.914 -0.252 0.000 2.407 116 V HA 0.366 4.486 4.120 -0.000 0.000 0.291 116 V C 0.396 176.387 176.094 -0.171 0.000 1.018 116 V CA -0.758 61.446 62.300 -0.160 0.000 0.842 116 V CB 1.571 33.317 31.823 -0.129 0.000 0.996 116 V HN 0.409 nan 8.190 nan 0.000 0.426 117 R N 4.404 124.842 120.500 -0.103 0.000 2.340 117 R HA 0.417 4.757 4.340 -0.000 0.000 0.300 117 R C 0.188 176.479 176.300 -0.014 0.000 1.069 117 R CA -0.463 55.591 56.100 -0.077 0.000 0.984 117 R CB 0.701 30.968 30.300 -0.054 0.000 1.003 117 R HN 0.697 nan 8.270 nan 0.000 0.459 118 R N 3.142 123.643 120.500 0.003 0.000 2.370 118 R HA 0.071 4.411 4.340 -0.000 0.000 0.309 118 R C -0.012 176.322 176.300 0.057 0.000 1.059 118 R CA -0.142 56.004 56.100 0.076 0.000 0.981 118 R CB 0.581 30.937 30.300 0.094 0.000 0.972 118 R HN 0.637 nan 8.270 nan 0.000 0.437 119 R N 2.265 122.805 120.500 0.067 0.000 2.472 119 R HA 0.271 4.611 4.340 -0.000 0.000 0.279 119 R C 0.109 176.417 176.300 0.013 0.000 0.953 119 R CA 0.103 56.221 56.100 0.030 0.000 1.088 119 R CB 1.395 31.709 30.300 0.023 0.000 1.197 119 R HN 0.849 nan 8.270 nan 0.000 0.536 120 G N 0.702 109.513 108.800 0.019 0.000 2.328 120 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.299 120 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.299 120 G C -0.459 174.407 174.900 -0.056 0.000 1.435 120 G CA -0.291 44.794 45.100 -0.025 0.000 0.865 120 G HN 0.044 nan 8.290 nan 0.000 0.601 121 D N -1.425 118.927 120.400 -0.080 0.000 2.357 121 D HA -0.055 4.585 4.640 -0.000 0.000 0.216 121 D C 1.558 177.639 176.300 -0.364 0.000 0.973 121 D CA 2.084 56.021 54.000 -0.105 0.000 0.912 121 D CB 0.219 40.977 40.800 -0.071 0.000 0.900 121 D HN 0.944 nan 8.370 nan 0.000 0.501 122 S N -2.305 113.053 115.700 -0.570 0.000 3.053 122 S HA 0.236 4.706 4.470 -0.000 0.000 0.255 122 S C 0.154 174.174 174.600 -0.968 0.000 0.976 122 S CA -0.953 56.625 58.200 -1.037 0.000 1.159 122 S CB 0.103 63.000 63.200 -0.505 0.000 1.110 122 S HN 0.276 nan 8.310 nan 0.000 0.633 123 R N -0.286 119.872 120.500 -0.569 0.000 2.707 123 R HA 0.702 5.042 4.340 -0.000 0.000 0.272 123 R C -0.979 175.407 176.300 0.144 0.000 1.011 123 R CA -0.151 55.877 56.100 -0.120 0.000 0.893 123 R CB 1.534 31.789 30.300 -0.075 0.000 1.233 123 R HN 0.308 nan 8.270 nan 0.000 0.464 124 G N 0.619 109.547 108.800 0.213 0.000 2.718 124 G HA2 0.389 4.349 3.960 -0.000 0.000 0.295 124 G HA3 0.389 4.349 3.960 -0.000 0.000 0.295 124 G C -1.548 173.408 174.900 0.093 0.000 1.421 124 G CA -0.705 44.497 45.100 0.171 0.000 0.902 124 G HN 0.590 nan 8.290 nan 0.000 0.501 125 S N 1.278 117.006 115.700 0.045 0.000 2.442 125 S HA 0.625 5.095 4.470 -0.000 0.000 0.297 125 S C 0.276 174.876 174.600 -0.001 0.000 1.131 125 S CA -0.804 57.410 58.200 0.024 0.000 1.092 125 S CB 1.162 64.370 63.200 0.014 0.000 0.998 125 S HN 0.604 nan 8.310 nan 0.000 0.478 126 L N 3.515 124.739 121.223 0.001 0.000 2.485 126 L HA 0.094 4.434 4.340 -0.000 0.000 0.275 126 L C 1.464 178.323 176.870 -0.018 0.000 1.207 126 L CA -0.456 54.375 54.840 -0.015 0.000 0.855 126 L CB 0.021 42.080 42.059 -0.001 0.000 1.114 126 L HN 0.741 nan 8.230 nan 0.000 0.485 127 L N 1.366 122.572 121.223 -0.028 0.000 2.291 127 L HA -0.027 4.313 4.340 -0.000 0.000 0.214 127 L C 0.370 177.231 176.870 -0.015 0.000 1.120 127 L CA 0.983 55.809 54.840 -0.023 0.000 0.799 127 L CB -0.178 41.865 42.059 -0.027 0.000 0.925 127 L HN 0.632 nan 8.230 nan 0.000 0.446 128 S N -0.702 114.990 115.700 -0.014 0.000 2.737 128 S HA 0.366 4.836 4.470 -0.000 0.000 0.269 128 S C -2.425 172.161 174.600 -0.023 0.000 1.150 128 S CA -0.865 57.323 58.200 -0.020 0.000 1.077 128 S CB 2.060 65.244 63.200 -0.026 0.000 1.075 128 S HN -0.143 nan 8.310 nan 0.000 0.476 129 P HA 0.216 nan 4.420 nan 0.000 0.266 129 P C -0.502 176.779 177.300 -0.033 0.000 1.195 129 P CA -0.192 62.903 63.100 -0.009 0.000 0.768 129 P CB 0.519 32.218 31.700 -0.001 0.000 0.838 130 R N 3.056 123.546 120.500 -0.017 0.000 2.795 130 R HA 0.489 4.829 4.340 -0.000 0.000 0.275 130 R C -2.699 173.610 176.300 0.014 0.000 0.981 130 R CA -2.507 53.554 56.100 -0.064 0.000 0.917 130 R CB 0.603 30.833 30.300 -0.118 0.000 1.202 130 R HN 0.299 nan 8.270 nan 0.000 0.469 131 P HA 0.004 nan 4.420 nan 0.000 0.266 131 P C 1.025 178.393 177.300 0.114 0.000 1.195 131 P CA 0.023 63.154 63.100 0.052 0.000 0.768 131 P CB 0.808 32.532 31.700 0.040 0.000 0.838 132 I N 2.577 123.211 120.570 0.107 0.000 2.381 132 I HA -0.350 3.820 4.170 -0.000 0.000 0.255 132 I C 1.993 178.208 176.117 0.163 0.000 1.140 132 I CA 2.264 63.645 61.300 0.134 0.000 1.404 132 I CB -0.108 37.956 38.000 0.107 0.000 1.075 132 I HN 0.391 nan 8.210 nan 0.000 0.433 133 S N 0.157 115.949 115.700 0.153 0.000 2.370 133 S HA -0.322 4.148 4.470 -0.000 0.000 0.226 133 S C 2.054 176.786 174.600 0.219 0.000 1.033 133 S CA 1.356 59.654 58.200 0.163 0.000 1.011 133 S CB -1.184 62.096 63.200 0.134 0.000 0.852 133 S HN 0.644 nan 8.310 nan 0.000 0.457 134 Y N 1.813 122.167 120.300 0.090 0.000 2.241 134 Y HA -0.001 4.549 4.550 -0.000 0.000 0.286 134 Y C 1.621 177.605 175.900 0.139 0.000 1.166 134 Y CA 1.105 59.265 58.100 0.100 0.000 1.203 134 Y CB -0.266 38.230 38.460 0.059 0.000 0.977 134 Y HN 0.231 nan 8.280 nan 0.000 0.529 135 L N -0.214 121.136 121.223 0.212 0.000 2.640 135 L HA 0.128 4.468 4.340 -0.000 0.000 0.230 135 L C 0.676 177.689 176.870 0.240 0.000 1.123 135 L CA 0.301 55.247 54.840 0.176 0.000 0.900 135 L CB -0.295 41.889 42.059 0.207 0.000 1.146 135 L HN -0.170 nan 8.230 nan 0.000 0.484 136 K N 0.471 120.990 120.400 0.199 0.000 2.416 136 K HA 0.313 4.633 4.320 -0.000 0.000 0.283 136 K C 1.163 177.860 176.600 0.161 0.000 1.037 136 K CA 0.898 57.295 56.287 0.182 0.000 0.995 136 K CB 0.151 32.745 32.500 0.155 0.000 0.938 136 K HN 0.239 nan 8.250 nan 0.000 0.475 137 G N 2.338 111.241 108.800 0.171 0.000 2.176 137 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.253 137 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.253 137 G C 0.529 175.527 174.900 0.163 0.000 0.979 137 G CA 0.450 45.641 45.100 0.152 0.000 0.641 137 G HN 0.601 nan 8.290 nan 0.000 0.530 138 S N 0.296 116.137 115.700 0.234 0.000 2.556 138 S HA 0.381 4.851 4.470 -0.000 0.000 0.216 138 S C 1.152 176.027 174.600 0.457 0.000 0.970 138 S CA 0.480 58.853 58.200 0.289 0.000 0.912 138 S CB 0.493 63.838 63.200 0.241 0.000 0.790 138 S HN 0.539 nan 8.310 nan 0.000 0.504 139 S N 1.162 117.037 115.700 0.292 0.000 2.549 139 S HA 0.434 4.903 4.470 -0.000 0.000 0.286 139 S C 1.401 176.115 174.600 0.190 0.000 1.314 139 S CA 0.647 58.871 58.200 0.040 0.000 1.062 139 S CB 0.797 63.921 63.200 -0.126 0.000 0.865 139 S HN 0.684 nan 8.310 nan 0.000 0.498 140 G N 2.357 111.258 108.800 0.168 0.000 2.259 140 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 140 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 140 G C 0.490 175.529 174.900 0.231 0.000 1.001 140 G CA -0.168 45.063 45.100 0.220 0.000 0.627 140 G HN 1.110 nan 8.290 nan 0.000 0.501 141 G N 1.236 110.195 108.800 0.266 0.000 2.750 141 G HA2 0.477 4.437 3.960 -0.000 0.000 0.250 141 G HA3 0.477 4.437 3.960 -0.000 0.000 0.250 141 G C -1.962 173.049 174.900 0.184 0.000 1.230 141 G CA 0.313 45.541 45.100 0.214 0.000 0.883 141 G HN 0.500 nan 8.290 nan 0.000 0.573 142 P HA 0.455 nan 4.420 nan 0.000 0.292 142 P C -1.275 176.028 177.300 0.006 0.000 1.300 142 P CA -0.827 62.312 63.100 0.064 0.000 0.900 142 P CB 2.302 34.035 31.700 0.055 0.000 1.139 143 L N 2.512 123.696 121.223 -0.065 0.000 2.295 143 L HA 0.317 4.657 4.340 -0.000 0.000 0.281 143 L C -0.177 176.631 176.870 -0.103 0.000 1.018 143 L CA -0.536 54.210 54.840 -0.157 0.000 0.841 143 L CB 0.731 42.540 42.059 -0.417 0.000 1.218 143 L HN 0.204 nan 8.230 nan 0.000 0.424 144 L N 2.818 124.041 121.223 -0.000 0.000 2.399 144 L HA 0.535 4.875 4.340 -0.000 0.000 0.265 144 L C 0.485 177.430 176.870 0.125 0.000 1.089 144 L CA -0.504 54.379 54.840 0.072 0.000 0.802 144 L CB 1.134 43.257 42.059 0.106 0.000 1.180 144 L HN 0.737 nan 8.230 nan 0.000 0.454 145 C N -0.044 119.330 119.300 0.123 0.000 2.484 145 C HA 0.579 5.039 4.460 -0.000 0.000 0.409 145 C C -1.332 173.777 174.990 0.198 0.000 1.434 145 C CA -1.510 57.585 59.018 0.128 0.000 1.913 145 C CB 0.843 28.607 27.740 0.039 0.000 2.028 145 C HN 0.727 nan 8.230 nan 0.000 0.516 146 P HA 0.037 nan 4.420 nan 0.000 0.229 146 P C 0.803 178.087 177.300 -0.026 0.000 1.150 146 P CA 2.080 65.255 63.100 0.125 0.000 0.765 146 P CB -0.084 31.677 31.700 0.102 0.000 0.783 147 A N -1.553 121.230 122.820 -0.062 0.000 2.470 147 A HA 0.549 4.869 4.320 -0.000 0.000 0.251 147 A C 1.497 179.078 177.584 -0.005 0.000 1.245 147 A CA 0.388 52.346 52.037 -0.132 0.000 0.932 147 A CB -0.716 18.063 19.000 -0.369 0.000 1.037 147 A HN 0.181 nan 8.150 nan 0.000 0.522 148 G N -0.347 108.483 108.800 0.050 0.000 2.153 148 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.252 148 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.252 148 G C 0.001 175.047 174.900 0.242 0.000 0.994 148 G CA 0.560 45.730 45.100 0.117 0.000 0.698 148 G HN 0.783 nan 8.290 nan 0.000 0.521 149 H N 0.094 119.171 119.070 0.012 0.000 2.472 149 H HA 0.568 5.124 4.556 -0.000 0.000 0.335 149 H C 0.789 176.119 175.328 0.003 0.000 1.136 149 H CA -0.568 55.486 56.048 0.010 0.000 1.264 149 H CB 1.526 31.294 29.762 0.010 0.000 1.486 149 H HN 0.448 nan 8.280 nan 0.000 0.517 150 A N 2.534 125.412 122.820 0.095 0.000 2.524 150 A HA 0.117 4.437 4.320 -0.000 0.000 0.250 150 A C 0.894 178.486 177.584 0.013 0.000 1.078 150 A CA -0.240 51.816 52.037 0.033 0.000 0.761 150 A CB 0.146 19.152 19.000 0.009 0.000 1.012 150 A HN 0.577 nan 8.150 nan 0.000 0.500 151 V N 2.496 122.383 119.914 -0.045 0.000 3.212 151 V HA 0.421 4.541 4.120 -0.000 0.000 0.244 151 V C 1.281 177.317 176.094 -0.097 0.000 1.151 151 V CA 1.453 63.705 62.300 -0.080 0.000 1.119 151 V CB -0.025 31.700 31.823 -0.163 0.000 0.838 151 V HN 1.275 nan 8.190 nan 0.000 0.470 152 G N -0.770 107.938 108.800 -0.152 0.000 2.430 152 G HA2 0.516 4.476 3.960 -0.000 0.000 0.300 152 G HA3 0.516 4.476 3.960 -0.000 0.000 0.300 152 G C -2.419 172.474 174.900 -0.011 0.000 1.330 152 G CA -0.568 44.514 45.100 -0.030 0.000 0.813 152 G HN -0.045 nan 8.290 nan 0.000 0.487 153 L N 0.602 121.892 121.223 0.112 0.000 2.325 153 L HA 0.622 4.962 4.340 -0.000 0.000 0.281 153 L C -0.412 176.620 176.870 0.269 0.000 1.004 153 L CA -0.822 54.105 54.840 0.144 0.000 0.823 153 L CB 1.419 43.535 42.059 0.095 0.000 1.236 153 L HN 0.532 nan 8.230 nan 0.000 0.415 154 F N 4.564 124.578 119.950 0.106 0.000 2.519 154 F HA 0.053 4.580 4.527 -0.000 0.000 0.381 154 F C 1.289 177.187 175.800 0.163 0.000 1.076 154 F CA 0.644 58.731 58.000 0.144 0.000 1.095 154 F CB 0.168 39.231 39.000 0.105 0.000 1.046 154 F HN 0.638 nan 8.300 nan 0.000 0.559 155 R N 3.940 124.433 120.500 -0.012 0.000 2.064 155 R HA 0.443 4.783 4.340 -0.000 0.000 0.221 155 R C -0.374 175.745 176.300 -0.300 0.000 1.136 155 R CA 0.990 57.026 56.100 -0.106 0.000 0.980 155 R CB 0.078 30.400 30.300 0.037 0.000 0.876 155 R HN 0.684 nan 8.270 nan 0.000 0.437 156 A N -0.375 122.228 122.820 -0.361 0.000 2.594 156 A HA 0.628 4.948 4.320 -0.000 0.000 0.296 156 A C -1.619 176.013 177.584 0.080 0.000 1.061 156 A CA -0.420 51.450 52.037 -0.278 0.000 0.689 156 A CB 1.268 20.184 19.000 -0.140 0.000 1.280 156 A HN 0.301 nan 8.150 nan 0.000 0.406 157 A N 0.771 123.712 122.820 0.202 0.000 2.366 157 A HA 0.588 4.908 4.320 -0.000 0.000 0.272 157 A C -0.233 177.455 177.584 0.175 0.000 1.135 157 A CA -0.260 51.992 52.037 0.359 0.000 0.804 157 A CB 0.199 19.428 19.000 0.382 0.000 1.064 157 A HN 1.456 nan 8.150 nan 0.000 0.499 158 V N 3.363 123.370 119.914 0.156 0.000 2.320 158 V HA 0.275 4.395 4.120 -0.000 0.000 0.265 158 V C 0.091 176.232 176.094 0.078 0.000 1.048 158 V CA -0.494 61.860 62.300 0.090 0.000 0.865 158 V CB -0.322 31.546 31.823 0.075 0.000 1.043 158 V HN 1.029 nan 8.190 nan 0.000 0.474 159 C N 2.112 121.451 119.300 0.064 0.000 2.456 159 C HA 0.843 5.303 4.460 -0.000 0.000 0.325 159 C C 0.362 175.374 174.990 0.037 0.000 1.217 159 C CA -0.647 58.404 59.018 0.055 0.000 1.687 159 C CB 0.876 28.655 27.740 0.065 0.000 2.270 159 C HN 0.672 nan 8.230 nan 0.000 0.499 160 T N 2.918 117.490 114.554 0.031 0.000 2.821 160 T HA 0.516 4.866 4.350 -0.000 0.000 0.307 160 T C 0.169 174.881 174.700 0.021 0.000 1.034 160 T CA -0.419 61.694 62.100 0.022 0.000 0.953 160 T CB 0.186 69.064 68.868 0.018 0.000 0.968 160 T HN 0.846 nan 8.240 nan 0.000 0.462 161 R N 1.999 122.510 120.500 0.019 0.000 3.423 161 R HA -0.206 4.134 4.340 -0.000 0.000 0.271 161 R C 1.134 177.448 176.300 0.023 0.000 1.093 161 R CA 0.564 56.675 56.100 0.018 0.000 0.730 161 R CB -2.151 28.157 30.300 0.014 0.000 1.190 161 R HN 1.245 nan 8.270 nan 0.000 0.437 162 G N -1.451 107.367 108.800 0.030 0.000 2.162 162 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 162 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 162 G C 0.068 174.993 174.900 0.042 0.000 0.976 162 G CA 0.126 45.248 45.100 0.038 0.000 0.655 162 G HN 0.305 nan 8.290 nan 0.000 0.533 163 V N 0.964 120.901 119.914 0.038 0.000 2.350 163 V HA 0.747 4.867 4.120 -0.000 0.000 0.285 163 V C 0.698 176.820 176.094 0.047 0.000 1.014 163 V CA -0.508 61.813 62.300 0.036 0.000 0.831 163 V CB 1.371 33.207 31.823 0.021 0.000 1.000 163 V HN 1.097 nan 8.190 nan 0.000 0.433 164 A N 4.682 127.540 122.820 0.064 0.000 2.438 164 A HA 0.391 4.711 4.320 -0.000 0.000 0.280 164 A C 0.950 178.567 177.584 0.055 0.000 1.160 164 A CA -0.023 52.061 52.037 0.078 0.000 0.821 164 A CB 0.032 19.099 19.000 0.111 0.000 1.101 164 A HN 0.923 nan 8.150 nan 0.000 0.515 165 K N 1.418 121.848 120.400 0.049 0.000 2.370 165 K HA 0.398 4.718 4.320 -0.000 0.000 0.194 165 K C 0.524 177.148 176.600 0.040 0.000 1.070 165 K CA 0.901 57.208 56.287 0.034 0.000 0.998 165 K CB 0.693 33.209 32.500 0.026 0.000 0.911 165 K HN 0.764 nan 8.250 nan 0.000 0.533 166 A N 0.820 123.677 122.820 0.060 0.000 2.564 166 A HA 0.705 5.025 4.320 -0.000 0.000 0.288 166 A C -1.293 176.366 177.584 0.125 0.000 1.164 166 A CA -0.691 51.391 52.037 0.075 0.000 0.712 166 A CB 1.503 20.542 19.000 0.065 0.000 1.303 166 A HN -0.058 nan 8.150 nan 0.000 0.418 167 V N -1.919 118.094 119.914 0.165 0.000 3.049 167 V HA 0.786 4.906 4.120 -0.000 0.000 0.309 167 V C -1.528 174.746 176.094 0.300 0.000 1.148 167 V CA -0.788 61.688 62.300 0.294 0.000 0.990 167 V CB 1.951 33.940 31.823 0.277 0.000 1.039 167 V HN 0.767 nan 8.190 nan 0.000 0.430 168 D N 1.982 122.577 120.400 0.325 0.000 2.185 168 D HA 0.809 5.449 4.640 -0.000 0.000 0.247 168 D C -0.981 175.509 176.300 0.315 0.000 1.027 168 D CA 0.028 54.130 54.000 0.171 0.000 0.861 168 D CB 1.850 42.688 40.800 0.063 0.000 1.202 168 D HN 0.741 nan 8.370 nan 0.000 0.453 169 F N 0.315 120.328 119.950 0.106 0.000 2.641 169 F HA 0.551 5.078 4.527 -0.000 0.000 0.308 169 F C -1.330 174.492 175.800 0.036 0.000 1.105 169 F CA -1.222 56.841 58.000 0.105 0.000 0.964 169 F CB 0.602 39.685 39.000 0.140 0.000 1.294 169 F HN 0.100 nan 8.300 nan 0.000 0.442 170 I N 4.802 125.539 120.570 0.278 0.000 2.291 170 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 170 I C -2.132 174.110 176.117 0.209 0.000 1.064 170 I CA -1.912 59.459 61.300 0.119 0.000 1.269 170 I CB 0.660 38.682 38.000 0.038 0.000 1.418 170 I HN 0.336 nan 8.210 nan 0.000 0.485 171 P HA -0.031 nan 4.420 nan 0.000 0.269 171 P C 1.247 178.554 177.300 0.012 0.000 1.209 171 P CA -0.145 63.082 63.100 0.212 0.000 0.776 171 P CB 1.178 32.975 31.700 0.160 0.000 0.876 172 V N 0.656 120.561 119.914 -0.015 0.000 2.439 172 V HA -0.296 3.824 4.120 -0.000 0.000 0.253 172 V C 2.003 178.014 176.094 -0.139 0.000 1.074 172 V CA 2.041 64.272 62.300 -0.116 0.000 1.076 172 V CB -1.838 29.942 31.823 -0.072 0.000 0.664 172 V HN 0.337 nan 8.190 nan 0.000 0.461 173 E N 1.429 121.583 120.200 -0.077 0.000 2.070 173 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 173 E C 2.123 178.649 176.600 -0.124 0.000 1.004 173 E CA 1.962 58.315 56.400 -0.079 0.000 0.805 173 E CB -0.742 28.932 29.700 -0.044 0.000 0.744 173 E HN 0.809 nan 8.360 nan 0.000 0.451 174 N N -0.178 118.439 118.700 -0.138 0.000 2.104 174 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 174 N C 1.430 176.771 175.510 -0.282 0.000 1.024 174 N CA 0.802 53.751 53.050 -0.168 0.000 0.853 174 N CB -0.101 38.298 38.487 -0.145 0.000 1.008 174 N HN 0.037 nan 8.380 nan 0.000 0.424 175 L N 1.829 122.790 121.223 -0.437 0.000 2.017 175 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 175 L C 2.158 178.739 176.870 -0.482 0.000 1.073 175 L CA 1.573 55.922 54.840 -0.818 0.000 0.745 175 L CB -0.854 40.541 42.059 -1.108 0.000 0.894 175 L HN 0.146 nan 8.230 nan 0.000 0.432 176 E N -0.958 119.073 120.200 -0.281 0.000 2.118 176 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 176 E C 2.018 178.554 176.600 -0.107 0.000 0.992 176 E CA 1.769 58.085 56.400 -0.140 0.000 0.804 176 E CB -0.200 29.447 29.700 -0.089 0.000 0.741 176 E HN 0.679 nan 8.360 nan 0.000 0.458 177 T N -1.971 112.512 114.554 -0.119 0.000 2.978 177 T HA -0.038 4.312 4.350 -0.000 0.000 0.262 177 T C 2.065 176.715 174.700 -0.083 0.000 1.063 177 T CA 1.130 63.183 62.100 -0.079 0.000 1.140 177 T CB -0.369 68.460 68.868 -0.066 0.000 0.886 177 T HN -0.074 nan 8.240 nan 0.000 0.470 178 T N 2.023 116.494 114.554 -0.138 0.000 2.881 178 T HA 0.168 4.518 4.350 -0.000 0.000 0.270 178 T C 0.997 175.560 174.700 -0.229 0.000 1.068 178 T CA 0.841 62.860 62.100 -0.135 0.000 1.131 178 T CB -0.446 68.337 68.868 -0.141 0.000 0.871 178 T HN 0.428 nan 8.240 nan 0.000 0.479 179 M N 0.000 119.441 119.600 -0.265 0.000 2.572 179 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 179 M CA 0.000 55.181 55.300 -0.198 0.000 0.988 179 M CB 0.000 32.563 32.600 -0.061 0.000 1.302 179 M HN 0.000 nan 8.290 nan 0.000 0.411