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 1wuj_1_S DATA FIRST_RESID 1 DATA SEQUENCE LMGPRRPSVV YLHNAECTGC SESVLRAFEP YIDTLILDTL SLDYHETIMA DATA SEQUENCE AAGDAAEAAL EQAVNSPHGF IAVVEGGIPT AANGIYGKVA NHTMLDICSR DATA SEQUENCE ILPKAQAVIA YGTCATFGGV QAAKPNPTGA KGVNDALKHL GVKAINIAGC DATA SEQUENCE PPNPYNLVGT IVYYLKNKAA PELDSLNRPT MFFGQTVHEQ CPRLPHFDAG DATA SEQUENCE EFAPSFESEE ARKGWCLYEL GCKGPVTMNN CPKIKFNQTN WPVDAGHPCI DATA SEQUENCE GCSEPDFWDA MTPFYQN 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.886 176.870 0.027 0.000 1.165 1 L CA 0.000 54.861 54.840 0.034 0.000 0.813 1 L CB 0.000 42.089 42.059 0.050 0.000 0.961 2 M N -0.266 119.347 119.600 0.022 0.000 2.732 2 M HA 0.921 5.401 4.480 -0.000 0.000 0.272 2 M C -0.481 175.806 176.300 -0.021 0.000 1.203 2 M CA 0.356 55.654 55.300 -0.003 0.000 0.841 2 M CB 1.668 34.280 32.600 0.019 0.000 1.685 2 M HN 0.153 nan 8.290 nan 0.000 0.492 3 G N 0.114 108.817 108.800 -0.162 0.000 3.008 3 G HA2 0.685 4.644 3.960 -0.000 0.000 0.148 3 G HA3 0.685 4.644 3.960 -0.000 0.000 0.148 3 G C -3.099 171.255 174.900 -0.910 0.000 1.184 3 G CA -0.474 44.324 45.100 -0.504 0.000 1.087 3 G HN 0.652 nan 8.290 nan 0.000 0.602 4 P HA 0.132 nan 4.420 nan 0.000 0.309 4 P C 1.084 178.266 177.300 -0.196 0.000 1.423 4 P CA 0.349 63.210 63.100 -0.399 0.000 0.814 4 P CB 0.157 31.777 31.700 -0.133 0.000 1.900 5 R N -1.106 119.339 120.500 -0.091 0.000 3.692 5 R HA -0.219 4.121 4.340 -0.000 0.000 0.302 5 R C 0.143 176.420 176.300 -0.037 0.000 0.595 5 R CA 1.951 58.020 56.100 -0.052 0.000 1.154 5 R CB -2.089 28.180 30.300 -0.051 0.000 0.832 5 R HN 0.427 nan 8.270 nan 0.000 0.575 6 R N 2.207 122.687 120.500 -0.034 0.000 2.428 6 R HA 0.417 4.757 4.340 -0.000 0.000 0.294 6 R C -1.959 174.346 176.300 0.009 0.000 1.000 6 R CA -1.496 54.599 56.100 -0.007 0.000 0.960 6 R CB 0.991 31.292 30.300 0.000 0.000 1.076 6 R HN 0.334 nan 8.270 nan 0.000 0.475 7 P HA -0.051 nan 4.420 nan 0.000 0.267 7 P C -0.549 176.807 177.300 0.094 0.000 1.205 7 P CA 0.074 63.216 63.100 0.070 0.000 0.765 7 P CB 1.072 32.822 31.700 0.084 0.000 0.828 8 S N 2.526 118.301 115.700 0.126 0.000 2.528 8 S HA 0.276 4.746 4.470 -0.000 0.000 0.277 8 S C -0.222 174.504 174.600 0.209 0.000 1.297 8 S CA -0.495 57.798 58.200 0.156 0.000 1.052 8 S CB -0.148 63.163 63.200 0.185 0.000 0.917 8 S HN 0.200 nan 8.310 nan 0.000 0.492 9 V N 6.108 126.136 119.914 0.190 0.000 2.448 9 V HA 0.469 4.589 4.120 -0.000 0.000 0.295 9 V C -0.397 175.838 176.094 0.234 0.000 1.025 9 V CA -0.729 61.704 62.300 0.222 0.000 0.859 9 V CB 1.827 33.766 31.823 0.192 0.000 0.988 9 V HN 0.721 nan 8.190 nan 0.000 0.431 10 V N 5.334 125.404 119.914 0.259 0.000 2.357 10 V HA 0.375 4.495 4.120 -0.000 0.000 0.284 10 V C -0.913 175.330 176.094 0.249 0.000 1.018 10 V CA -0.642 61.779 62.300 0.201 0.000 0.841 10 V CB 1.332 33.127 31.823 -0.047 0.000 0.991 10 V HN 0.799 nan 8.190 nan 0.000 0.437 11 Y N 5.954 126.362 120.300 0.180 0.000 2.342 11 Y HA 0.660 5.210 4.550 -0.000 0.000 0.338 11 Y C -0.426 175.519 175.900 0.075 0.000 0.965 11 Y CA -0.656 57.493 58.100 0.082 0.000 1.159 11 Y CB 1.144 39.656 38.460 0.086 0.000 1.157 11 Y HN 0.496 nan 8.280 nan 0.000 0.486 12 L N 5.947 127.191 121.223 0.036 0.000 2.325 12 L HA 0.456 4.796 4.340 -0.000 0.000 0.278 12 L C -0.659 176.197 176.870 -0.023 0.000 1.023 12 L CA -0.872 54.035 54.840 0.111 0.000 0.811 12 L CB 1.467 43.549 42.059 0.038 0.000 1.249 12 L HN 0.596 nan 8.230 nan 0.000 0.431 13 H N 2.682 121.837 119.070 0.141 0.000 2.638 13 H HA 0.341 4.897 4.556 -0.000 0.000 0.317 13 H C -0.599 174.782 175.328 0.089 0.000 1.006 13 H CA -0.616 55.503 56.048 0.118 0.000 1.222 13 H CB 1.616 31.440 29.762 0.104 0.000 1.419 13 H HN 0.628 nan 8.280 nan 0.000 0.489 14 N N 1.398 120.191 118.700 0.155 0.000 2.178 14 N HA 0.190 4.930 4.740 -0.000 0.000 0.255 14 N C 0.268 175.845 175.510 0.111 0.000 1.245 14 N CA -0.409 52.709 53.050 0.114 0.000 0.893 14 N CB -0.079 38.450 38.487 0.071 0.000 1.211 14 N HN 0.534 nan 8.380 nan 0.000 0.383 15 A N 0.919 123.788 122.820 0.082 0.000 2.391 15 A HA 0.459 4.779 4.320 -0.000 0.000 0.316 15 A C -0.594 177.030 177.584 0.067 0.000 1.381 15 A CA -0.087 51.990 52.037 0.066 0.000 0.998 15 A CB -0.633 18.393 19.000 0.043 0.000 1.147 15 A HN 0.578 nan 8.150 nan 0.000 0.545 16 E N 0.108 120.360 120.200 0.086 0.000 2.445 16 E HA 0.454 4.804 4.350 -0.000 0.000 0.279 16 E C 0.000 176.659 176.600 0.099 0.000 1.018 16 E CA -0.209 56.253 56.400 0.103 0.000 0.816 16 E CB 0.364 30.157 29.700 0.155 0.000 1.356 16 E HN 0.601 nan 8.360 nan 0.000 0.462 17 C N -1.235 118.127 119.300 0.104 0.000 3.183 17 C HA 0.465 4.925 4.460 -0.000 0.000 0.285 17 C C 0.675 175.732 174.990 0.112 0.000 1.313 17 C CA 0.521 59.592 59.018 0.087 0.000 1.711 17 C CB -1.234 26.547 27.740 0.069 0.000 2.135 17 C HN 0.823 nan 8.230 nan 0.000 0.651 18 T N 0.108 114.763 114.554 0.169 0.000 6.974 18 T HA -0.193 4.157 4.350 -0.000 0.000 0.287 18 T C 1.247 176.056 174.700 0.182 0.000 2.146 18 T CA 1.481 63.709 62.100 0.213 0.000 3.451 18 T CB -2.015 66.947 68.868 0.156 0.000 1.630 18 T HN 0.925 nan 8.240 nan 0.000 1.173 19 G N -0.328 108.559 108.800 0.144 0.000 2.422 19 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 19 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 19 G C 1.704 176.698 174.900 0.157 0.000 1.140 19 G CA 1.310 46.485 45.100 0.125 0.000 0.775 19 G HN 0.702 nan 8.290 nan 0.000 0.545 20 C N 0.331 119.742 119.300 0.185 0.000 2.466 20 C HA 0.042 4.502 4.460 -0.000 0.000 0.278 20 C C 3.342 178.593 174.990 0.434 0.000 1.288 20 C CA 1.116 60.285 59.018 0.252 0.000 1.722 20 C CB -0.758 27.081 27.740 0.165 0.000 2.017 20 C HN 0.409 nan 8.230 nan 0.000 0.488 21 S N 0.507 116.437 115.700 0.384 0.000 2.370 21 S HA -0.170 4.300 4.470 -0.000 0.000 0.226 21 S C 1.853 176.575 174.600 0.203 0.000 1.033 21 S CA 1.296 59.683 58.200 0.312 0.000 1.011 21 S CB -0.335 63.080 63.200 0.358 0.000 0.852 21 S HN 0.615 nan 8.310 nan 0.000 0.457 22 E N 1.271 121.581 120.200 0.183 0.000 2.110 22 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 22 E C 2.478 179.166 176.600 0.147 0.000 0.988 22 E CA 1.341 57.819 56.400 0.130 0.000 0.804 22 E CB -0.471 29.293 29.700 0.108 0.000 0.745 22 E HN 0.661 nan 8.360 nan 0.000 0.458 23 S N 0.569 116.389 115.700 0.201 0.000 2.382 23 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 23 S C 2.251 176.981 174.600 0.216 0.000 1.027 23 S CA 1.315 59.652 58.200 0.227 0.000 0.991 23 S CB -0.603 62.771 63.200 0.290 0.000 0.823 23 S HN 0.057 nan 8.310 nan 0.000 0.469 24 V N 2.249 122.290 119.914 0.212 0.000 2.427 24 V HA -0.063 4.056 4.120 -0.000 0.000 0.248 24 V C 2.476 178.612 176.094 0.070 0.000 1.051 24 V CA 1.547 63.912 62.300 0.109 0.000 1.048 24 V CB -0.915 30.945 31.823 0.061 0.000 0.666 24 V HN 0.500 nan 8.190 nan 0.000 0.456 25 L N -0.307 120.956 121.223 0.067 0.000 2.353 25 L HA -0.086 4.254 4.340 -0.000 0.000 0.220 25 L C 2.365 179.293 176.870 0.097 0.000 1.133 25 L CA 0.891 55.764 54.840 0.055 0.000 0.798 25 L CB -0.491 41.591 42.059 0.039 0.000 0.922 25 L HN 0.272 nan 8.230 nan 0.000 0.445 26 R N 0.607 121.176 120.500 0.115 0.000 2.313 26 R HA 0.225 4.565 4.340 -0.000 0.000 0.199 26 R C 0.768 177.144 176.300 0.127 0.000 0.958 26 R CA 0.129 56.308 56.100 0.133 0.000 1.047 26 R CB -0.789 29.592 30.300 0.135 0.000 0.955 26 R HN 0.154 nan 8.270 nan 0.000 0.481 27 A N 1.725 124.603 122.820 0.096 0.000 2.587 27 A HA 0.041 4.361 4.320 -0.000 0.000 0.235 27 A C -0.393 177.163 177.584 -0.047 0.000 1.044 27 A CA 0.390 52.455 52.037 0.045 0.000 0.754 27 A CB -0.260 18.749 19.000 0.016 0.000 0.968 27 A HN 0.322 nan 8.150 nan 0.000 0.509 28 F N 1.888 121.662 119.950 -0.293 0.000 2.507 28 F HA 0.407 4.934 4.527 -0.000 0.000 0.328 28 F C 0.271 175.787 175.800 -0.473 0.000 1.136 28 F CA -0.373 57.263 58.000 -0.607 0.000 0.930 28 F CB 1.135 39.935 39.000 -0.334 0.000 1.166 28 F HN 0.857 nan 8.300 nan 0.000 0.436 29 E N 4.931 124.418 120.200 -1.188 0.000 2.332 29 E HA -0.170 4.180 4.350 -0.000 0.000 0.162 29 E C -2.343 174.099 176.600 -0.263 0.000 1.637 29 E CA 0.059 56.075 56.400 -0.640 0.000 0.654 29 E CB -1.213 28.038 29.700 -0.748 0.000 1.072 29 E HN 0.387 nan 8.360 nan 0.000 0.336 30 P HA 0.188 nan 4.420 nan 0.000 0.282 30 P C -0.395 176.790 177.300 -0.192 0.000 1.249 30 P CA -0.203 62.809 63.100 -0.147 0.000 0.806 30 P CB 0.552 32.220 31.700 -0.054 0.000 0.984 31 Y N 0.578 120.828 120.300 -0.084 0.000 2.281 31 Y HA 0.060 4.610 4.550 -0.000 0.000 0.337 31 Y C 2.014 177.900 175.900 -0.022 0.000 1.304 31 Y CA -0.278 57.801 58.100 -0.035 0.000 1.465 31 Y CB 0.233 38.668 38.460 -0.041 0.000 1.350 31 Y HN 0.211 nan 8.280 nan 0.000 0.575 32 I N 1.419 122.093 120.570 0.173 0.000 2.394 32 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 32 I C 1.905 178.051 176.117 0.048 0.000 1.136 32 I CA 1.471 62.815 61.300 0.073 0.000 1.425 32 I CB -0.655 37.373 38.000 0.047 0.000 1.079 32 I HN 0.805 nan 8.210 nan 0.000 0.425 33 D N -1.110 119.327 120.400 0.060 0.000 2.097 33 D HA -0.195 4.445 4.640 -0.000 0.000 0.195 33 D C 1.881 178.194 176.300 0.022 0.000 0.989 33 D CA 1.988 56.000 54.000 0.020 0.000 0.827 33 D CB -1.287 39.511 40.800 -0.003 0.000 0.966 33 D HN 0.264 nan 8.370 nan 0.000 0.456 34 T N 1.125 115.706 114.554 0.044 0.000 2.720 34 T HA -0.080 4.270 4.350 -0.000 0.000 0.268 34 T C 2.168 176.879 174.700 0.018 0.000 1.037 34 T CA 1.076 63.194 62.100 0.029 0.000 1.144 34 T CB -0.398 68.497 68.868 0.045 0.000 0.864 34 T HN 0.151 nan 8.240 nan 0.000 0.444 35 L N 0.792 122.028 121.223 0.021 0.000 2.046 35 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 35 L C 2.467 179.343 176.870 0.011 0.000 1.077 35 L CA 1.313 56.160 54.840 0.012 0.000 0.747 35 L CB -0.546 41.518 42.059 0.008 0.000 0.896 35 L HN 0.416 nan 8.230 nan 0.000 0.432 36 I N -3.937 116.636 120.570 0.005 0.000 3.427 36 I HA -0.071 4.099 4.170 -0.000 0.000 0.288 36 I C 1.952 178.070 176.117 0.001 0.000 1.249 36 I CA 0.782 62.083 61.300 0.001 0.000 1.421 36 I CB 0.032 38.023 38.000 -0.016 0.000 1.086 36 I HN 0.105 nan 8.210 nan 0.000 0.448 37 L N 0.591 121.814 121.223 0.000 0.000 2.298 37 L HA 0.146 4.486 4.340 -0.000 0.000 0.209 37 L C 1.625 178.495 176.870 -0.001 0.000 1.084 37 L CA 0.635 55.474 54.840 -0.002 0.000 0.816 37 L CB -0.225 41.830 42.059 -0.006 0.000 0.967 37 L HN 0.198 nan 8.230 nan 0.000 0.460 38 D N -1.618 118.782 120.400 0.001 0.000 2.597 38 D HA 0.009 4.649 4.640 -0.000 0.000 0.261 38 D C 2.015 178.316 176.300 0.002 0.000 1.023 38 D CA 0.963 54.963 54.000 -0.000 0.000 0.927 38 D CB 0.263 41.063 40.800 -0.001 0.000 1.168 38 D HN 0.039 nan 8.370 nan 0.000 0.491 39 T N 0.993 115.551 114.554 0.006 0.000 2.894 39 T HA 0.187 4.537 4.350 -0.000 0.000 0.258 39 T C 1.112 175.823 174.700 0.019 0.000 1.043 39 T CA 0.630 62.736 62.100 0.010 0.000 1.141 39 T CB 0.480 69.353 68.868 0.009 0.000 0.873 39 T HN -0.044 nan 8.240 nan 0.000 0.449 40 L N -0.419 120.819 121.223 0.025 0.000 2.303 40 L HA 0.638 4.978 4.340 -0.000 0.000 0.256 40 L C -0.453 176.440 176.870 0.037 0.000 1.034 40 L CA -1.007 53.858 54.840 0.041 0.000 0.832 40 L CB 2.116 44.208 42.059 0.056 0.000 1.403 40 L HN -0.132 nan 8.230 nan 0.000 0.419 41 S N 1.375 117.106 115.700 0.051 0.000 2.594 41 S HA 0.444 4.914 4.470 -0.000 0.000 0.322 41 S C -0.898 173.747 174.600 0.075 0.000 1.085 41 S CA -0.508 57.721 58.200 0.048 0.000 1.116 41 S CB 0.581 63.803 63.200 0.037 0.000 0.979 41 S HN 0.427 nan 8.310 nan 0.000 0.465 42 L N 5.408 126.671 121.223 0.067 0.000 2.385 42 L HA 0.466 4.806 4.340 -0.000 0.000 0.285 42 L C 0.278 177.210 176.870 0.103 0.000 1.125 42 L CA 0.497 55.394 54.840 0.096 0.000 0.890 42 L CB 0.343 42.437 42.059 0.058 0.000 1.251 42 L HN 0.585 nan 8.230 nan 0.000 0.445 43 D N 3.505 123.988 120.400 0.138 0.000 2.367 43 D HA 0.041 4.681 4.640 -0.000 0.000 0.207 43 D C -0.801 175.621 176.300 0.203 0.000 1.034 43 D CA 0.796 54.873 54.000 0.129 0.000 0.861 43 D CB 0.284 41.144 40.800 0.099 0.000 0.943 43 D HN 0.456 nan 8.370 nan 0.000 0.515 44 Y N 0.251 120.607 120.300 0.093 0.000 2.442 44 Y HA 0.354 4.903 4.550 -0.000 0.000 0.330 44 Y C -1.666 174.360 175.900 0.212 0.000 1.100 44 Y CA -0.793 57.371 58.100 0.106 0.000 1.034 44 Y CB 1.340 39.830 38.460 0.050 0.000 1.285 44 Y HN -0.123 nan 8.280 nan 0.000 0.440 45 H N 5.500 124.387 119.070 -0.305 0.000 3.298 45 H HA 0.198 4.754 4.556 -0.000 0.000 0.328 45 H C -0.348 174.810 175.328 -0.284 0.000 1.278 45 H CA -0.214 55.752 56.048 -0.136 0.000 1.609 45 H CB 1.278 30.979 29.762 -0.101 0.000 2.082 45 H HN 0.999 nan 8.280 nan 0.000 0.465 46 E N 1.542 121.568 120.200 -0.290 0.000 2.204 46 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 46 E C 1.173 177.676 176.600 -0.162 0.000 0.990 46 E CA 1.828 58.049 56.400 -0.299 0.000 0.821 46 E CB 0.512 30.035 29.700 -0.295 0.000 0.750 46 E HN 0.559 nan 8.360 nan 0.000 0.477 47 T N 0.880 115.417 114.554 -0.030 0.000 2.904 47 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 47 T C 1.962 176.664 174.700 0.003 0.000 1.059 47 T CA 1.263 63.369 62.100 0.010 0.000 1.137 47 T CB -0.074 68.878 68.868 0.140 0.000 0.879 47 T HN 0.361 nan 8.240 nan 0.000 0.467 48 I N -1.577 119.003 120.570 0.016 0.000 4.327 48 I HA 0.412 4.582 4.170 -0.000 0.000 0.331 48 I C 0.542 176.619 176.117 -0.068 0.000 1.348 48 I CA -0.731 60.525 61.300 -0.074 0.000 1.152 48 I CB -0.073 37.825 38.000 -0.169 0.000 1.151 48 I HN 0.071 nan 8.210 nan 0.000 0.410 49 M N 0.920 120.481 119.600 -0.065 0.000 2.243 49 M HA 0.569 5.049 4.480 -0.000 0.000 0.341 49 M C 1.167 177.432 176.300 -0.058 0.000 1.130 49 M CA 0.542 55.798 55.300 -0.072 0.000 1.162 49 M CB 1.307 33.833 32.600 -0.123 0.000 1.497 49 M HN 0.059 nan 8.290 nan 0.000 0.456 50 A N 3.071 125.868 122.820 -0.038 0.000 1.898 50 A HA 0.285 4.605 4.320 -0.000 0.000 0.216 50 A C 1.327 178.900 177.584 -0.020 0.000 1.181 50 A CA 1.230 53.252 52.037 -0.025 0.000 0.620 50 A CB -0.810 18.181 19.000 -0.016 0.000 0.819 50 A HN 1.017 nan 8.150 nan 0.000 0.442 51 A N -0.723 122.088 122.820 -0.015 0.000 2.407 51 A HA 0.615 4.934 4.320 -0.000 0.000 0.248 51 A C 0.322 177.903 177.584 -0.005 0.000 1.082 51 A CA 0.311 52.348 52.037 0.001 0.000 0.785 51 A CB 0.043 19.057 19.000 0.023 0.000 1.020 51 A HN 1.463 nan 8.150 nan 0.000 0.489 52 A N 0.520 123.346 122.820 0.009 0.000 2.485 52 A HA 0.901 5.221 4.320 -0.000 0.000 0.292 52 A C 0.851 178.456 177.584 0.034 0.000 1.147 52 A CA 0.230 52.275 52.037 0.013 0.000 0.750 52 A CB 0.477 19.478 19.000 0.003 0.000 1.331 52 A HN 2.838 nan 8.150 nan 0.000 0.419 53 G N 0.442 109.266 108.800 0.041 0.000 2.596 53 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.295 53 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.295 53 G C 0.501 175.437 174.900 0.060 0.000 1.240 53 G CA 0.893 46.021 45.100 0.045 0.000 0.985 53 G HN 0.785 nan 8.290 nan 0.000 0.555 54 D N 0.544 120.973 120.400 0.047 0.000 2.158 54 D HA -0.027 4.613 4.640 -0.000 0.000 0.197 54 D C 2.785 179.116 176.300 0.053 0.000 0.995 54 D CA 2.289 56.318 54.000 0.049 0.000 0.846 54 D CB -0.716 40.105 40.800 0.035 0.000 0.941 54 D HN 0.802 nan 8.370 nan 0.000 0.456 55 A N 0.873 123.722 122.820 0.048 0.000 1.930 55 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 55 A C 2.312 179.942 177.584 0.076 0.000 1.175 55 A CA 1.932 53.999 52.037 0.049 0.000 0.627 55 A CB -0.484 18.538 19.000 0.036 0.000 0.815 55 A HN 0.239 nan 8.150 nan 0.000 0.443 56 A N -0.098 122.779 122.820 0.096 0.000 1.898 56 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 56 A C 1.917 179.654 177.584 0.253 0.000 1.181 56 A CA 1.463 53.605 52.037 0.175 0.000 0.620 56 A CB -0.482 18.613 19.000 0.158 0.000 0.819 56 A HN 0.600 nan 8.150 nan 0.000 0.442 57 E N -0.163 120.131 120.200 0.157 0.000 2.110 57 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 57 E C 2.287 178.910 176.600 0.038 0.000 0.988 57 E CA 0.973 57.425 56.400 0.087 0.000 0.804 57 E CB -0.277 29.465 29.700 0.071 0.000 0.745 57 E HN 0.618 nan 8.360 nan 0.000 0.458 58 A N 1.561 124.410 122.820 0.050 0.000 1.930 58 A HA -0.061 4.258 4.320 -0.000 0.000 0.217 58 A C 2.406 180.008 177.584 0.030 0.000 1.175 58 A CA 1.515 53.569 52.037 0.027 0.000 0.627 58 A CB -0.490 18.529 19.000 0.031 0.000 0.815 58 A HN 0.281 nan 8.150 nan 0.000 0.443 59 A N -0.323 122.541 122.820 0.074 0.000 1.883 59 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 59 A C 2.123 179.746 177.584 0.065 0.000 1.186 59 A CA 1.792 53.886 52.037 0.095 0.000 0.624 59 A CB -0.661 18.435 19.000 0.160 0.000 0.822 59 A HN 0.667 nan 8.150 nan 0.000 0.444 60 L N 0.027 121.263 121.223 0.022 0.000 2.012 60 L HA -0.173 4.166 4.340 -0.000 0.000 0.210 60 L C 2.336 179.073 176.870 -0.222 0.000 1.073 60 L CA 2.629 57.314 54.840 -0.258 0.000 0.748 60 L CB -0.676 40.994 42.059 -0.649 0.000 0.891 60 L HN 0.536 nan 8.230 nan 0.000 0.431 61 E N -0.502 119.611 120.200 -0.145 0.000 2.058 61 E HA -0.322 4.028 4.350 -0.000 0.000 0.194 61 E C 2.127 178.671 176.600 -0.093 0.000 0.997 61 E CA 1.800 58.128 56.400 -0.120 0.000 0.801 61 E CB -0.162 29.495 29.700 -0.072 0.000 0.746 61 E HN 0.746 nan 8.360 nan 0.000 0.450 62 Q N -0.109 119.658 119.800 -0.055 0.000 2.096 62 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 62 Q C 2.028 178.006 176.000 -0.037 0.000 0.982 62 Q CA 1.874 57.663 55.803 -0.023 0.000 0.850 62 Q CB -0.165 28.576 28.738 0.005 0.000 0.901 62 Q HN 0.282 nan 8.270 nan 0.000 0.422 63 A N -0.194 122.577 122.820 -0.082 0.000 1.873 63 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 63 A C 2.185 179.610 177.584 -0.265 0.000 1.186 63 A CA 1.448 53.410 52.037 -0.124 0.000 0.616 63 A CB -0.660 18.252 19.000 -0.146 0.000 0.823 63 A HN 0.307 nan 8.150 nan 0.000 0.442 64 V N 0.993 120.656 119.914 -0.417 0.000 2.515 64 V HA -0.163 3.957 4.120 -0.000 0.000 0.250 64 V C 1.485 177.537 176.094 -0.070 0.000 1.058 64 V CA 1.855 63.804 62.300 -0.585 0.000 1.064 64 V CB -0.766 30.786 31.823 -0.452 0.000 0.675 64 V HN 0.538 nan 8.190 nan 0.000 0.461 65 N N -0.396 118.279 118.700 -0.041 0.000 2.270 65 N HA 0.084 4.824 4.740 -0.000 0.000 0.198 65 N C 0.722 176.268 175.510 0.061 0.000 1.117 65 N CA 0.142 53.212 53.050 0.033 0.000 0.845 65 N CB 0.367 38.855 38.487 0.002 0.000 0.980 65 N HN 0.292 nan 8.380 nan 0.000 0.486 66 S N 2.191 117.944 115.700 0.088 0.000 2.549 66 S HA 0.077 4.547 4.470 -0.000 0.000 0.286 66 S C -1.147 173.510 174.600 0.095 0.000 1.314 66 S CA -0.995 57.276 58.200 0.118 0.000 1.062 66 S CB 0.875 64.187 63.200 0.187 0.000 0.865 66 S HN 0.154 nan 8.310 nan 0.000 0.498 67 P HA -0.060 nan 4.420 nan 0.000 0.230 67 P C 0.614 177.848 177.300 -0.110 0.000 1.158 67 P CA 0.960 64.007 63.100 -0.089 0.000 0.769 67 P CB -0.060 31.534 31.700 -0.177 0.000 0.807 68 H N -0.409 118.700 119.070 0.065 0.000 2.529 68 H HA 0.201 4.757 4.556 -0.000 0.000 0.277 68 H C 1.312 176.691 175.328 0.085 0.000 0.999 68 H CA 1.097 57.183 56.048 0.064 0.000 1.256 68 H CB -0.152 29.647 29.762 0.061 0.000 1.402 68 H HN 0.186 nan 8.280 nan 0.000 0.566 69 G N 1.164 110.092 108.800 0.213 0.000 2.733 69 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.686 69 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.686 69 G C -0.683 174.385 174.900 0.280 0.000 1.373 69 G CA -0.226 44.984 45.100 0.185 0.000 0.838 69 G HN 0.411 nan 8.290 nan 0.000 0.588 70 F N -1.161 118.834 119.950 0.075 0.000 2.626 70 F HA 0.867 5.394 4.527 -0.000 0.000 0.311 70 F C -0.350 175.487 175.800 0.061 0.000 1.088 70 F CA -2.151 55.892 58.000 0.072 0.000 0.949 70 F CB 1.189 40.224 39.000 0.058 0.000 1.322 70 F HN 0.552 nan 8.300 nan 0.000 0.461 71 I N 2.424 123.080 120.570 0.144 0.000 2.359 71 I HA 0.637 4.807 4.170 -0.000 0.000 0.294 71 I C -0.091 176.136 176.117 0.184 0.000 0.987 71 I CA -1.025 60.290 61.300 0.024 0.000 1.225 71 I CB 1.640 39.674 38.000 0.056 0.000 1.366 71 I HN 0.908 nan 8.210 nan 0.000 0.466 72 A N 6.556 129.414 122.820 0.063 0.000 2.292 72 A HA 0.720 5.039 4.320 -0.000 0.000 0.319 72 A C -0.581 176.989 177.584 -0.022 0.000 1.206 72 A CA -0.461 51.658 52.037 0.136 0.000 0.835 72 A CB 0.920 20.008 19.000 0.145 0.000 1.164 72 A HN 0.467 nan 8.150 nan 0.000 0.505 73 V N 3.375 123.239 119.914 -0.084 0.000 2.417 73 V HA 0.454 4.574 4.120 -0.000 0.000 0.291 73 V C -0.383 175.420 176.094 -0.486 0.000 1.024 73 V CA -0.466 61.668 62.300 -0.276 0.000 0.861 73 V CB 1.485 33.117 31.823 -0.319 0.000 0.985 73 V HN 0.630 nan 8.190 nan 0.000 0.436 74 V N 4.245 123.946 119.914 -0.356 0.000 2.448 74 V HA 0.470 4.590 4.120 -0.000 0.000 0.295 74 V C -0.144 175.791 176.094 -0.264 0.000 1.025 74 V CA -0.605 61.514 62.300 -0.302 0.000 0.859 74 V CB 1.746 33.486 31.823 -0.139 0.000 0.988 74 V HN 0.965 nan 8.190 nan 0.000 0.431 75 E N 3.384 123.417 120.200 -0.278 0.000 2.166 75 E HA 0.648 4.998 4.350 -0.000 0.000 0.275 75 E C 0.057 176.648 176.600 -0.015 0.000 0.941 75 E CA 0.246 56.592 56.400 -0.091 0.000 0.784 75 E CB 1.705 31.403 29.700 -0.003 0.000 1.115 75 E HN 1.154 nan 8.360 nan 0.000 0.399 76 G N 2.042 110.851 108.800 0.016 0.000 2.675 76 G HA2 0.021 3.981 3.960 -0.000 0.000 0.686 76 G HA3 0.021 3.981 3.960 -0.000 0.000 0.686 76 G C 0.055 174.972 174.900 0.028 0.000 1.215 76 G CA -0.661 44.465 45.100 0.043 0.000 0.777 76 G HN 0.767 nan 8.290 nan 0.000 0.638 77 G N -0.790 108.034 108.800 0.039 0.000 2.539 77 G HA2 0.594 4.554 3.960 -0.000 0.000 0.258 77 G HA3 0.594 4.554 3.960 -0.000 0.000 0.258 77 G C 0.302 175.229 174.900 0.045 0.000 1.202 77 G CA -0.669 44.455 45.100 0.040 0.000 0.851 77 G HN 0.971 nan 8.290 nan 0.000 0.556 78 I N 2.303 122.902 120.570 0.047 0.000 2.312 78 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 78 I C -2.022 174.132 176.117 0.063 0.000 1.008 78 I CA -2.058 59.276 61.300 0.057 0.000 1.226 78 I CB 2.195 40.229 38.000 0.056 0.000 1.371 78 I HN 0.212 nan 8.210 nan 0.000 0.468 79 P HA 0.107 nan 4.420 nan 0.000 0.281 79 P C 0.570 177.936 177.300 0.109 0.000 1.286 79 P CA -0.184 62.971 63.100 0.091 0.000 0.772 79 P CB 0.782 32.562 31.700 0.133 0.000 0.862 80 T N -0.481 114.131 114.554 0.097 0.000 2.985 80 T HA 0.360 4.710 4.350 -0.000 0.000 0.254 80 T C 0.856 175.619 174.700 0.104 0.000 1.021 80 T CA -0.089 62.065 62.100 0.090 0.000 0.957 80 T CB -0.067 68.841 68.868 0.067 0.000 1.047 80 T HN 0.347 nan 8.240 nan 0.000 0.511 81 A N 1.162 124.072 122.820 0.150 0.000 2.448 81 A HA 0.639 4.959 4.320 -0.000 0.000 0.239 81 A C 1.443 179.131 177.584 0.175 0.000 1.080 81 A CA 0.078 52.221 52.037 0.176 0.000 0.779 81 A CB -0.996 18.143 19.000 0.232 0.000 1.026 81 A HN 1.744 nan 8.150 nan 0.000 0.499 82 A N 1.292 124.176 122.820 0.106 0.000 2.640 82 A HA -0.171 4.149 4.320 -0.000 0.000 0.300 82 A C 0.906 178.479 177.584 -0.018 0.000 1.499 82 A CA 1.525 53.570 52.037 0.013 0.000 0.759 82 A CB -2.293 16.660 19.000 -0.079 0.000 1.048 82 A HN 2.464 nan 8.150 nan 0.000 0.450 83 N N -2.708 116.000 118.700 0.013 0.000 2.741 83 N HA -0.124 4.616 4.740 -0.000 0.000 0.250 83 N C 1.499 177.018 175.510 0.016 0.000 1.115 83 N CA 2.852 55.907 53.050 0.010 0.000 0.724 83 N CB -1.368 37.115 38.487 -0.007 0.000 1.090 83 N HN 2.510 nan 8.380 nan 0.000 0.558 84 G N -0.991 107.833 108.800 0.039 0.000 2.176 84 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.253 84 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.253 84 G C 0.895 175.814 174.900 0.031 0.000 0.979 84 G CA 0.652 45.787 45.100 0.058 0.000 0.641 84 G HN 0.919 nan 8.290 nan 0.000 0.530 85 I N -2.639 117.895 120.570 -0.060 0.000 3.001 85 I HA 0.226 4.396 4.170 -0.000 0.000 0.268 85 I C 1.935 177.972 176.117 -0.133 0.000 1.267 85 I CA 0.321 61.547 61.300 -0.124 0.000 1.472 85 I CB -0.705 37.173 38.000 -0.203 0.000 1.089 85 I HN 0.133 nan 8.210 nan 0.000 0.468 86 Y N 2.278 122.585 120.300 0.011 0.000 2.571 86 Y HA 0.347 4.897 4.550 -0.000 0.000 0.294 86 Y C 1.579 177.487 175.900 0.014 0.000 1.141 86 Y CA 0.260 58.365 58.100 0.008 0.000 1.308 86 Y CB -0.318 38.145 38.460 0.005 0.000 1.002 86 Y HN 0.313 nan 8.280 nan 0.000 0.551 87 G N 0.189 109.072 108.800 0.138 0.000 2.739 87 G HA2 0.594 4.554 3.960 -0.000 0.000 0.291 87 G HA3 0.594 4.554 3.960 -0.000 0.000 0.291 87 G C -1.151 173.793 174.900 0.073 0.000 1.478 87 G CA -0.817 44.344 45.100 0.101 0.000 1.062 87 G HN -0.062 nan 8.290 nan 0.000 0.532 88 K N 1.095 121.531 120.400 0.059 0.000 2.464 88 K HA 0.681 5.001 4.320 -0.000 0.000 0.253 88 K C -1.291 175.345 176.600 0.060 0.000 0.933 88 K CA -0.889 55.428 56.287 0.051 0.000 0.801 88 K CB 3.386 35.894 32.500 0.013 0.000 1.271 88 K HN 0.282 nan 8.250 nan 0.000 0.430 89 V N 1.394 121.357 119.914 0.083 0.000 2.577 89 V HA 0.458 4.578 4.120 -0.000 0.000 0.303 89 V C 0.176 176.335 176.094 0.108 0.000 1.042 89 V CA -0.506 61.852 62.300 0.096 0.000 0.872 89 V CB 1.222 33.123 31.823 0.131 0.000 0.998 89 V HN 1.035 nan 8.190 nan 0.000 0.423 90 A N 4.305 127.165 122.820 0.067 0.000 2.872 90 A HA -0.267 4.053 4.320 -0.000 0.000 0.273 90 A C 1.120 178.611 177.584 -0.153 0.000 1.442 90 A CA 1.258 53.321 52.037 0.045 0.000 0.801 90 A CB -2.270 16.834 19.000 0.173 0.000 1.031 90 A HN 1.618 nan 8.150 nan 0.000 0.582 91 N N -1.680 116.932 118.700 -0.146 0.000 2.714 91 N HA -0.234 4.506 4.740 -0.000 0.000 0.250 91 N C -0.248 175.022 175.510 -0.399 0.000 1.117 91 N CA 1.195 54.104 53.050 -0.235 0.000 0.719 91 N CB -0.787 37.562 38.487 -0.229 0.000 1.081 91 N HN 0.882 nan 8.380 nan 0.000 0.557 92 H N 0.216 119.293 119.070 0.012 0.000 2.492 92 H HA 0.211 4.767 4.556 -0.000 0.000 0.345 92 H C 0.449 175.787 175.328 0.017 0.000 1.136 92 H CA 0.126 56.180 56.048 0.010 0.000 1.202 92 H CB 1.562 31.328 29.762 0.007 0.000 1.524 92 H HN 0.179 nan 8.280 nan 0.000 0.506 93 T N -0.561 114.069 114.554 0.127 0.000 2.900 93 T HA 0.071 4.421 4.350 -0.000 0.000 0.307 93 T C 1.687 176.444 174.700 0.096 0.000 1.065 93 T CA -0.593 61.559 62.100 0.087 0.000 1.105 93 T CB 0.787 69.693 68.868 0.063 0.000 0.979 93 T HN 0.530 nan 8.240 nan 0.000 0.544 94 M N 1.120 120.771 119.600 0.085 0.000 2.202 94 M HA -0.024 4.456 4.480 -0.000 0.000 0.262 94 M C 2.051 178.391 176.300 0.066 0.000 1.063 94 M CA 1.130 56.477 55.300 0.079 0.000 1.097 94 M CB -0.637 32.012 32.600 0.082 0.000 1.382 94 M HN 0.632 nan 8.290 nan 0.000 0.413 95 L N 0.953 122.218 121.223 0.070 0.000 2.012 95 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 95 L C 1.878 178.784 176.870 0.060 0.000 1.073 95 L CA 2.349 57.229 54.840 0.068 0.000 0.748 95 L CB -0.791 41.312 42.059 0.074 0.000 0.891 95 L HN 0.299 nan 8.230 nan 0.000 0.431 96 D N -0.934 119.501 120.400 0.058 0.000 2.103 96 D HA -0.178 4.461 4.640 -0.000 0.000 0.199 96 D C 2.136 178.446 176.300 0.016 0.000 0.978 96 D CA 1.705 55.732 54.000 0.045 0.000 0.829 96 D CB -0.153 40.683 40.800 0.060 0.000 0.981 96 D HN 0.470 nan 8.370 nan 0.000 0.464 97 I N -0.004 120.579 120.570 0.021 0.000 2.142 97 I HA -0.312 3.858 4.170 -0.000 0.000 0.240 97 I C 2.470 178.580 176.117 -0.012 0.000 1.078 97 I CA 0.833 62.124 61.300 -0.015 0.000 1.343 97 I CB -0.279 37.726 38.000 0.008 0.000 1.046 97 I HN 0.232 nan 8.210 nan 0.000 0.405 98 C N -0.082 119.225 119.300 0.011 0.000 2.440 98 C HA -0.110 4.349 4.460 -0.000 0.000 0.278 98 C C 3.157 178.148 174.990 0.002 0.000 1.295 98 C CA 1.014 60.037 59.018 0.009 0.000 1.738 98 C CB -0.958 26.791 27.740 0.015 0.000 1.987 98 C HN 0.481 nan 8.230 nan 0.000 0.492 99 S N 0.254 115.958 115.700 0.007 0.000 2.399 99 S HA -0.136 4.334 4.470 -0.000 0.000 0.231 99 S C 1.995 176.590 174.600 -0.008 0.000 1.022 99 S CA 1.223 59.421 58.200 -0.003 0.000 0.983 99 S CB -0.240 62.978 63.200 0.031 0.000 0.803 99 S HN 0.640 nan 8.310 nan 0.000 0.480 100 R N 0.124 120.619 120.500 -0.009 0.000 2.100 100 R HA 0.231 4.571 4.340 -0.000 0.000 0.220 100 R C 2.042 178.345 176.300 0.005 0.000 1.091 100 R CA 0.842 56.933 56.100 -0.014 0.000 0.986 100 R CB -0.202 30.072 30.300 -0.042 0.000 0.888 100 R HN 0.388 nan 8.270 nan 0.000 0.444 101 I N 0.605 121.182 120.570 0.012 0.000 2.429 101 I HA -0.157 4.013 4.170 -0.000 0.000 0.247 101 I C 2.121 178.325 176.117 0.145 0.000 1.099 101 I CA 0.778 62.121 61.300 0.072 0.000 1.422 101 I CB -0.083 37.928 38.000 0.018 0.000 1.112 101 I HN 0.071 nan 8.210 nan 0.000 0.430 102 L N 0.991 122.255 121.223 0.069 0.000 2.083 102 L HA -0.124 4.216 4.340 -0.000 0.000 0.209 102 L C -0.402 176.461 176.870 -0.012 0.000 1.083 102 L CA 1.437 56.300 54.840 0.038 0.000 0.752 102 L CB -1.948 40.108 42.059 -0.004 0.000 0.899 102 L HN 0.188 nan 8.230 nan 0.000 0.433 103 P HA -0.147 nan 4.420 nan 0.000 0.225 103 P C 1.079 178.357 177.300 -0.036 0.000 1.148 103 P CA 1.210 64.287 63.100 -0.039 0.000 0.779 103 P CB 0.006 31.685 31.700 -0.035 0.000 0.780 104 K N -0.979 119.427 120.400 0.010 0.000 2.400 104 K HA 0.208 4.528 4.320 -0.000 0.000 0.194 104 K C 0.952 177.419 176.600 -0.221 0.000 1.033 104 K CA -0.120 56.180 56.287 0.022 0.000 1.021 104 K CB 0.041 32.665 32.500 0.207 0.000 0.808 104 K HN 0.078 nan 8.250 nan 0.000 0.505 105 A N 1.290 123.848 122.820 -0.437 0.000 2.407 105 A HA 0.034 4.354 4.320 -0.000 0.000 0.248 105 A C 0.955 178.244 177.584 -0.491 0.000 1.082 105 A CA -0.340 51.128 52.037 -0.949 0.000 0.785 105 A CB 0.513 19.108 19.000 -0.675 0.000 1.020 105 A HN 0.066 nan 8.150 nan 0.000 0.489 106 Q N -0.024 119.498 119.800 -0.465 0.000 2.167 106 Q HA 0.097 4.437 4.340 -0.000 0.000 0.202 106 Q C 0.597 176.505 176.000 -0.153 0.000 0.970 106 Q CA 1.565 57.259 55.803 -0.182 0.000 0.855 106 Q CB -0.323 28.387 28.738 -0.046 0.000 0.911 106 Q HN 0.910 nan 8.270 nan 0.000 0.438 107 A N -0.496 122.165 122.820 -0.264 0.000 2.594 107 A HA 0.612 4.932 4.320 -0.000 0.000 0.295 107 A C -1.278 176.139 177.584 -0.278 0.000 1.071 107 A CA -0.606 51.235 52.037 -0.327 0.000 0.685 107 A CB 1.778 20.354 19.000 -0.706 0.000 1.285 107 A HN -0.068 nan 8.150 nan 0.000 0.405 108 V N 1.938 121.722 119.914 -0.218 0.000 2.540 108 V HA 0.541 4.661 4.120 -0.000 0.000 0.302 108 V C -0.618 175.391 176.094 -0.141 0.000 1.035 108 V CA -0.243 61.965 62.300 -0.153 0.000 0.873 108 V CB 1.579 33.335 31.823 -0.112 0.000 0.992 108 V HN 0.706 nan 8.190 nan 0.000 0.428 109 I N 3.567 124.066 120.570 -0.119 0.000 2.389 109 I HA 0.640 4.810 4.170 -0.000 0.000 0.288 109 I C 0.380 176.454 176.117 -0.072 0.000 0.999 109 I CA -0.626 60.623 61.300 -0.085 0.000 1.129 109 I CB 1.875 39.834 38.000 -0.069 0.000 1.288 109 I HN 0.690 nan 8.210 nan 0.000 0.444 110 A N 6.506 129.289 122.820 -0.062 0.000 2.310 110 A HA 0.349 4.669 4.320 -0.000 0.000 0.300 110 A C -1.156 176.420 177.584 -0.012 0.000 1.269 110 A CA -0.051 51.943 52.037 -0.072 0.000 0.909 110 A CB -0.056 18.875 19.000 -0.115 0.000 1.144 110 A HN 0.602 nan 8.150 nan 0.000 0.540 111 Y N 2.636 122.850 120.300 -0.144 0.000 2.356 111 Y HA 0.503 5.053 4.550 -0.000 0.000 0.334 111 Y C 0.505 176.376 175.900 -0.049 0.000 0.958 111 Y CA 0.303 58.353 58.100 -0.083 0.000 1.196 111 Y CB 0.820 39.239 38.460 -0.069 0.000 1.137 111 Y HN 1.532 nan 8.280 nan 0.000 0.485 112 G N 3.191 111.728 108.800 -0.438 0.000 2.675 112 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.686 112 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.686 112 G C 0.449 175.227 174.900 -0.204 0.000 1.215 112 G CA -0.387 44.510 45.100 -0.338 0.000 0.777 112 G HN 0.635 nan 8.290 nan 0.000 0.638 113 T N 0.378 114.872 114.554 -0.099 0.000 2.778 113 T HA -0.223 4.127 4.350 -0.000 0.000 0.269 113 T C 2.594 177.323 174.700 0.049 0.000 1.050 113 T CA 2.375 64.464 62.100 -0.018 0.000 1.137 113 T CB -0.346 68.672 68.868 0.251 0.000 0.860 113 T HN 0.740 nan 8.240 nan 0.000 0.468 114 C N 1.463 120.814 119.300 0.086 0.000 2.436 114 C HA 0.054 4.514 4.460 -0.000 0.000 0.277 114 C C 3.221 178.220 174.990 0.015 0.000 1.241 114 C CA 0.457 59.528 59.018 0.088 0.000 1.721 114 C CB -1.400 26.390 27.740 0.082 0.000 2.043 114 C HN 0.661 nan 8.230 nan 0.000 0.472 115 A N 0.894 123.688 122.820 -0.043 0.000 1.969 115 A HA -0.155 4.164 4.320 -0.000 0.000 0.218 115 A C 2.248 179.752 177.584 -0.132 0.000 1.169 115 A CA 2.474 54.469 52.037 -0.069 0.000 0.635 115 A CB -1.014 17.938 19.000 -0.080 0.000 0.810 115 A HN 0.721 nan 8.150 nan 0.000 0.445 116 T N -3.779 110.603 114.554 -0.286 0.000 2.770 116 T HA 0.004 4.354 4.350 -0.000 0.000 0.263 116 T C 1.114 175.598 174.700 -0.359 0.000 1.039 116 T CA 1.443 63.211 62.100 -0.554 0.000 1.142 116 T CB -0.337 67.802 68.868 -1.214 0.000 0.868 116 T HN 0.263 nan 8.240 nan 0.000 0.435 117 F N 0.579 120.556 119.950 0.044 0.000 2.817 117 F HA 0.622 5.149 4.527 -0.000 0.000 0.333 117 F C 1.933 177.779 175.800 0.076 0.000 1.085 117 F CA -0.696 57.340 58.000 0.059 0.000 1.170 117 F CB 0.500 39.548 39.000 0.081 0.000 1.066 117 F HN 0.501 nan 8.300 nan 0.000 0.564 118 G N -0.254 108.669 108.800 0.205 0.000 2.491 118 G HA2 0.111 4.071 3.960 -0.000 0.000 0.203 118 G HA3 0.111 4.071 3.960 -0.000 0.000 0.203 118 G C 1.038 176.029 174.900 0.151 0.000 1.052 118 G CA 0.115 45.303 45.100 0.148 0.000 0.675 118 G HN 1.039 nan 8.290 nan 0.000 0.504 119 G N -1.037 107.918 108.800 0.257 0.000 2.569 119 G HA2 -0.022 3.937 3.960 -0.000 0.000 0.259 119 G HA3 -0.022 3.937 3.960 -0.000 0.000 0.259 119 G C 1.333 176.313 174.900 0.133 0.000 1.263 119 G CA 2.032 47.338 45.100 0.343 0.000 0.928 119 G HN 1.730 nan 8.290 nan 0.000 0.572 120 V N 1.687 121.536 119.914 -0.107 0.000 2.343 120 V HA -0.137 3.983 4.120 -0.000 0.000 0.247 120 V C 2.955 178.745 176.094 -0.506 0.000 1.051 120 V CA 3.214 64.988 62.300 -0.876 0.000 1.036 120 V CB -0.483 30.793 31.823 -0.912 0.000 0.654 120 V HN 0.886 nan 8.190 nan 0.000 0.451 121 Q N 0.261 119.912 119.800 -0.248 0.000 2.436 121 Q HA 0.038 4.378 4.340 -0.000 0.000 0.209 121 Q C 1.829 177.747 176.000 -0.137 0.000 0.965 121 Q CA 1.549 57.242 55.803 -0.184 0.000 0.910 121 Q CB -0.521 28.145 28.738 -0.119 0.000 0.980 121 Q HN 0.637 nan 8.270 nan 0.000 0.491 122 A N 0.900 123.667 122.820 -0.089 0.000 2.218 122 A HA 0.483 4.803 4.320 -0.000 0.000 0.209 122 A C 1.209 178.769 177.584 -0.040 0.000 1.168 122 A CA 0.347 52.364 52.037 -0.034 0.000 0.804 122 A CB -0.218 18.804 19.000 0.038 0.000 0.834 122 A HN 0.445 nan 8.150 nan 0.000 0.482 123 A N 0.600 123.360 122.820 -0.101 0.000 2.425 123 A HA 0.372 4.692 4.320 -0.000 0.000 0.242 123 A C 0.342 177.880 177.584 -0.077 0.000 1.077 123 A CA -0.280 51.712 52.037 -0.076 0.000 0.781 123 A CB 0.010 18.915 19.000 -0.157 0.000 1.020 123 A HN 0.474 nan 8.150 nan 0.000 0.494 124 K N 1.779 122.151 120.400 -0.047 0.000 2.524 124 K HA 0.102 4.422 4.320 -0.000 0.000 0.279 124 K C -1.612 174.950 176.600 -0.064 0.000 0.993 124 K CA -0.356 55.903 56.287 -0.047 0.000 1.030 124 K CB 0.372 32.852 32.500 -0.034 0.000 0.891 124 K HN 0.558 nan 8.250 nan 0.000 0.488 125 P HA 0.003 nan 4.420 nan 0.000 0.254 125 P C -0.880 176.382 177.300 -0.062 0.000 1.494 125 P CA -0.019 63.050 63.100 -0.053 0.000 0.961 125 P CB -0.135 31.537 31.700 -0.046 0.000 1.493 126 N N 1.453 120.105 118.700 -0.080 0.000 2.667 126 N HA -0.114 4.626 4.740 -0.000 0.000 0.263 126 N C -1.387 174.054 175.510 -0.116 0.000 1.038 126 N CA -0.280 52.717 53.050 -0.089 0.000 0.749 126 N CB -0.012 38.443 38.487 -0.053 0.000 0.892 126 N HN 0.168 nan 8.380 nan 0.000 0.546 127 P HA -0.150 nan 4.420 nan 0.000 0.220 127 P C 1.131 178.213 177.300 -0.363 0.000 1.148 127 P CA 1.624 64.593 63.100 -0.217 0.000 0.803 127 P CB -0.102 31.457 31.700 -0.235 0.000 0.782 128 T N -5.308 109.013 114.554 -0.389 0.000 3.122 128 T HA 0.372 4.722 4.350 -0.000 0.000 0.250 128 T C 1.345 175.988 174.700 -0.094 0.000 1.067 128 T CA 0.261 62.087 62.100 -0.456 0.000 0.966 128 T CB -1.089 67.523 68.868 -0.426 0.000 1.002 128 T HN 0.220 nan 8.240 nan 0.000 0.542 129 G N 1.806 110.570 108.800 -0.060 0.000 2.341 129 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.292 129 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.292 129 G C 0.358 175.269 174.900 0.019 0.000 1.021 129 G CA -0.070 45.031 45.100 0.001 0.000 0.905 129 G HN 1.292 nan 8.290 nan 0.000 0.508 130 A N -0.342 122.479 122.820 0.002 0.000 2.566 130 A HA 0.479 4.799 4.320 -0.000 0.000 0.245 130 A C 0.782 178.388 177.584 0.037 0.000 1.056 130 A CA 0.912 52.959 52.037 0.017 0.000 0.757 130 A CB 0.245 19.242 19.000 -0.005 0.000 0.979 130 A HN 0.600 nan 8.150 nan 0.000 0.508 131 K N 1.938 122.369 120.400 0.052 0.000 2.385 131 K HA 0.550 4.870 4.320 -0.000 0.000 0.248 131 K C 0.519 177.161 176.600 0.070 0.000 0.955 131 K CA -0.431 55.896 56.287 0.067 0.000 0.816 131 K CB 2.101 34.641 32.500 0.067 0.000 1.250 131 K HN 0.790 nan 8.250 nan 0.000 0.434 132 G N 0.209 109.063 108.800 0.090 0.000 2.664 132 G HA2 0.090 4.050 3.960 -0.000 0.000 0.242 132 G HA3 0.090 4.050 3.960 -0.000 0.000 0.242 132 G C 1.061 175.988 174.900 0.045 0.000 1.225 132 G CA -0.569 44.573 45.100 0.069 0.000 0.849 132 G HN 0.316 nan 8.290 nan 0.000 0.581 133 V N 1.260 121.180 119.914 0.010 0.000 2.295 133 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 133 V C 2.668 178.768 176.094 0.009 0.000 1.049 133 V CA 2.052 64.353 62.300 0.001 0.000 1.024 133 V CB -0.478 31.327 31.823 -0.029 0.000 0.648 133 V HN 0.659 nan 8.190 nan 0.000 0.447 134 N N 0.019 118.727 118.700 0.013 0.000 2.244 134 N HA -0.149 4.591 4.740 -0.000 0.000 0.183 134 N C 1.645 177.181 175.510 0.043 0.000 1.016 134 N CA 1.509 54.570 53.050 0.018 0.000 0.866 134 N CB -0.454 38.048 38.487 0.025 0.000 0.980 134 N HN 0.568 nan 8.380 nan 0.000 0.430 135 D N 0.835 121.275 120.400 0.066 0.000 2.084 135 D HA -0.015 4.625 4.640 -0.000 0.000 0.194 135 D C 1.742 178.097 176.300 0.091 0.000 0.990 135 D CA 1.380 55.427 54.000 0.078 0.000 0.826 135 D CB -0.212 40.639 40.800 0.085 0.000 0.971 135 D HN 0.165 nan 8.370 nan 0.000 0.453 136 A N -0.088 122.783 122.820 0.085 0.000 1.972 136 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 136 A C 2.121 179.801 177.584 0.160 0.000 1.169 136 A CA 1.121 53.225 52.037 0.112 0.000 0.635 136 A CB -0.420 18.631 19.000 0.085 0.000 0.810 136 A HN 0.406 nan 8.150 nan 0.000 0.446 137 L N -0.724 120.529 121.223 0.050 0.000 3.014 137 L HA 0.101 4.441 4.340 -0.000 0.000 0.263 137 L C 1.733 178.494 176.870 -0.181 0.000 1.207 137 L CA 0.295 55.059 54.840 -0.128 0.000 1.017 137 L CB 0.075 42.063 42.059 -0.117 0.000 1.360 137 L HN 0.508 nan 8.230 nan 0.000 0.560 138 K N 0.173 120.578 120.400 0.008 0.000 2.103 138 K HA -0.229 4.091 4.320 -0.000 0.000 0.207 138 K C 1.788 178.391 176.600 0.005 0.000 1.048 138 K CA 2.192 58.490 56.287 0.019 0.000 0.930 138 K CB -0.601 31.940 32.500 0.070 0.000 0.716 138 K HN 0.531 nan 8.250 nan 0.000 0.444 139 H N 0.181 119.257 119.070 0.010 0.000 2.521 139 H HA 0.080 4.636 4.556 -0.000 0.000 0.286 139 H C 1.503 176.835 175.328 0.006 0.000 1.034 139 H CA 0.864 56.917 56.048 0.008 0.000 1.278 139 H CB -0.147 29.620 29.762 0.010 0.000 1.386 139 H HN 0.133 nan 8.280 nan 0.000 0.567 140 L N 0.165 121.140 121.223 -0.413 0.000 2.607 140 L HA 0.347 4.687 4.340 -0.000 0.000 0.228 140 L C 1.418 178.209 176.870 -0.131 0.000 1.123 140 L CA 0.307 54.996 54.840 -0.252 0.000 0.890 140 L CB 0.377 42.239 42.059 -0.329 0.000 1.103 140 L HN 0.697 nan 8.230 nan 0.000 0.468 141 G N 0.534 109.272 108.800 -0.103 0.000 2.148 141 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.254 141 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.254 141 G C 0.290 175.153 174.900 -0.061 0.000 0.981 141 G CA 0.090 45.156 45.100 -0.057 0.000 0.670 141 G HN 0.119 nan 8.290 nan 0.000 0.528 142 V N 0.553 120.418 119.914 -0.082 0.000 2.529 142 V HA 0.331 4.451 4.120 -0.000 0.000 0.292 142 V C 0.702 176.766 176.094 -0.050 0.000 1.028 142 V CA 0.710 62.967 62.300 -0.071 0.000 1.074 142 V CB 1.067 32.842 31.823 -0.079 0.000 0.958 142 V HN 0.355 nan 8.190 nan 0.000 0.481 143 K N 4.424 124.795 120.400 -0.049 0.000 2.646 143 K HA 0.597 4.917 4.320 -0.000 0.000 0.210 143 K C -0.249 176.320 176.600 -0.051 0.000 1.020 143 K CA -0.274 55.991 56.287 -0.037 0.000 1.040 143 K CB 1.706 34.190 32.500 -0.026 0.000 1.253 143 K HN 0.752 nan 8.250 nan 0.000 0.532 144 A N 3.091 125.879 122.820 -0.054 0.000 2.401 144 A HA 0.309 4.629 4.320 -0.000 0.000 0.259 144 A C 0.268 177.815 177.584 -0.062 0.000 1.103 144 A CA -0.456 51.539 52.037 -0.069 0.000 0.789 144 A CB -0.050 18.907 19.000 -0.071 0.000 1.035 144 A HN 0.718 nan 8.150 nan 0.000 0.491 145 I N 2.678 123.207 120.570 -0.068 0.000 2.598 145 I HA -0.038 4.132 4.170 -0.000 0.000 0.284 145 I C 0.005 176.088 176.117 -0.057 0.000 1.140 145 I CA 0.136 61.407 61.300 -0.049 0.000 1.420 145 I CB 0.180 38.158 38.000 -0.037 0.000 1.387 145 I HN 0.515 nan 8.210 nan 0.000 0.553 146 N N 8.017 126.668 118.700 -0.083 0.000 2.426 146 N HA 0.420 5.160 4.740 -0.000 0.000 0.257 146 N C -0.586 174.810 175.510 -0.191 0.000 1.002 146 N CA -0.236 52.710 53.050 -0.174 0.000 0.942 146 N CB 1.409 39.753 38.487 -0.240 0.000 1.112 146 N HN 0.426 nan 8.380 nan 0.000 0.499 147 I N 1.967 122.478 120.570 -0.099 0.000 2.347 147 I HA 0.342 4.512 4.170 -0.000 0.000 0.283 147 I C 0.496 176.561 176.117 -0.086 0.000 1.058 147 I CA -0.630 60.695 61.300 0.042 0.000 1.202 147 I CB 0.819 39.017 38.000 0.330 0.000 1.386 147 I HN 0.333 nan 8.210 nan 0.000 0.475 148 A N 4.709 127.372 122.820 -0.261 0.000 2.271 148 A HA 0.948 5.268 4.320 -0.000 0.000 0.288 148 A C 0.432 178.061 177.584 0.074 0.000 1.094 148 A CA 0.111 52.029 52.037 -0.199 0.000 0.828 148 A CB 0.890 19.743 19.000 -0.245 0.000 1.091 148 A HN 0.905 nan 8.150 nan 0.000 0.493 149 G N -2.273 106.532 108.800 0.007 0.000 2.334 149 G HA2 0.294 4.254 3.960 -0.000 0.000 0.566 149 G HA3 0.294 4.254 3.960 -0.000 0.000 0.566 149 G C -0.835 174.046 174.900 -0.030 0.000 1.413 149 G CA -0.100 45.008 45.100 0.013 0.000 0.993 149 G HN 1.855 nan 8.290 nan 0.000 0.642 150 C N 3.405 122.686 119.300 -0.032 0.000 3.335 150 C HA 0.689 5.148 4.460 -0.000 0.000 0.217 150 C C -1.416 173.579 174.990 0.008 0.000 1.330 150 C CA -0.927 58.118 59.018 0.046 0.000 1.470 150 C CB -0.988 26.869 27.740 0.196 0.000 1.806 150 C HN 0.791 nan 8.230 nan 0.000 0.468 151 P HA 0.564 nan 4.420 nan 0.000 0.280 151 P C -2.914 174.387 177.300 0.002 0.000 1.272 151 P CA -1.469 61.611 63.100 -0.033 0.000 0.819 151 P CB 0.424 32.130 31.700 0.011 0.000 1.122 152 P HA 0.066 nan 4.420 nan 0.000 0.271 152 P C 0.096 177.554 177.300 0.263 0.000 1.244 152 P CA -0.196 62.947 63.100 0.072 0.000 0.793 152 P CB 0.223 31.882 31.700 -0.068 0.000 0.984 153 N N 2.094 120.942 118.700 0.248 0.000 2.452 153 N HA 0.013 4.753 4.740 -0.000 0.000 0.266 153 N C -1.398 174.215 175.510 0.171 0.000 1.209 153 N CA -1.330 51.798 53.050 0.131 0.000 0.929 153 N CB 0.320 38.678 38.487 -0.215 0.000 1.063 153 N HN 0.236 nan 8.380 nan 0.000 0.472 154 P HA -0.141 nan 4.420 nan 0.000 0.226 154 P C 1.197 178.531 177.300 0.056 0.000 1.153 154 P CA 0.823 64.034 63.100 0.185 0.000 0.777 154 P CB -0.017 31.784 31.700 0.168 0.000 0.794 155 Y N 2.191 122.416 120.300 -0.125 0.000 2.193 155 Y HA -0.243 4.307 4.550 -0.000 0.000 0.285 155 Y C 1.916 177.578 175.900 -0.396 0.000 1.166 155 Y CA 1.847 59.817 58.100 -0.216 0.000 1.181 155 Y CB -0.732 37.579 38.460 -0.248 0.000 0.976 155 Y HN -0.098 nan 8.280 nan 0.000 0.520 156 N N 0.165 118.656 118.700 -0.348 0.000 2.270 156 N HA -0.131 4.609 4.740 -0.000 0.000 0.181 156 N C 1.737 177.060 175.510 -0.311 0.000 1.016 156 N CA 1.206 53.762 53.050 -0.824 0.000 0.870 156 N CB -0.594 37.580 38.487 -0.522 0.000 0.979 156 N HN 0.406 nan 8.380 nan 0.000 0.431 157 L N 0.808 121.983 121.223 -0.081 0.000 2.005 157 L HA -0.031 4.309 4.340 -0.000 0.000 0.207 157 L C 1.955 178.771 176.870 -0.091 0.000 1.072 157 L CA 1.331 56.118 54.840 -0.089 0.000 0.744 157 L CB -0.696 41.154 42.059 -0.349 0.000 0.895 157 L HN -0.115 nan 8.230 nan 0.000 0.433 158 V N 0.281 120.117 119.914 -0.131 0.000 2.343 158 V HA -0.218 3.902 4.120 -0.000 0.000 0.247 158 V C 2.636 178.685 176.094 -0.074 0.000 1.051 158 V CA 1.784 64.023 62.300 -0.102 0.000 1.036 158 V CB -1.667 30.081 31.823 -0.126 0.000 0.654 158 V HN 0.649 nan 8.190 nan 0.000 0.451 159 G N -0.612 108.092 108.800 -0.160 0.000 2.442 159 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.219 159 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.219 159 G C 1.690 176.734 174.900 0.239 0.000 1.141 159 G CA 1.637 46.752 45.100 0.025 0.000 0.763 159 G HN 0.479 nan 8.290 nan 0.000 0.554 160 T N 1.053 115.756 114.554 0.248 0.000 2.770 160 T HA 0.019 4.369 4.350 -0.000 0.000 0.263 160 T C 2.402 177.243 174.700 0.235 0.000 1.039 160 T CA 0.790 63.052 62.100 0.269 0.000 1.142 160 T CB -0.119 68.888 68.868 0.232 0.000 0.868 160 T HN 0.235 nan 8.240 nan 0.000 0.435 161 I N 0.849 121.509 120.570 0.150 0.000 2.179 161 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 161 I C 2.458 178.689 176.117 0.192 0.000 1.088 161 I CA 0.962 62.361 61.300 0.165 0.000 1.357 161 I CB -0.394 37.659 38.000 0.087 0.000 1.051 161 I HN 0.082 nan 8.210 nan 0.000 0.409 162 V N 0.172 120.164 119.914 0.131 0.000 2.343 162 V HA -0.335 3.785 4.120 -0.000 0.000 0.247 162 V C 2.275 178.439 176.094 0.117 0.000 1.051 162 V CA 2.021 64.376 62.300 0.092 0.000 1.036 162 V CB -0.818 31.034 31.823 0.048 0.000 0.654 162 V HN 0.416 nan 8.190 nan 0.000 0.451 163 Y N -0.046 120.297 120.300 0.070 0.000 2.128 163 Y HA -0.347 4.203 4.550 -0.000 0.000 0.284 163 Y C 2.481 178.425 175.900 0.073 0.000 1.154 163 Y CA 2.216 60.353 58.100 0.062 0.000 1.149 163 Y CB -0.566 37.938 38.460 0.074 0.000 0.976 163 Y HN 0.364 nan 8.280 nan 0.000 0.505 164 Y N 0.273 120.705 120.300 0.220 0.000 2.181 164 Y HA -0.251 4.299 4.550 -0.000 0.000 0.288 164 Y C 2.042 177.951 175.900 0.016 0.000 1.146 164 Y CA 1.934 60.111 58.100 0.128 0.000 1.164 164 Y CB -0.644 37.886 38.460 0.117 0.000 0.982 164 Y HN 0.173 nan 8.280 nan 0.000 0.515 165 L N 0.332 121.491 121.223 -0.105 0.000 2.083 165 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 165 L C 2.620 179.356 176.870 -0.222 0.000 1.083 165 L CA 1.941 56.659 54.840 -0.203 0.000 0.752 165 L CB -0.582 41.451 42.059 -0.043 0.000 0.899 165 L HN 0.180 nan 8.230 nan 0.000 0.433 166 K N 0.110 120.396 120.400 -0.191 0.000 2.031 166 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 166 K C 1.579 178.020 176.600 -0.265 0.000 1.049 166 K CA 1.355 57.517 56.287 -0.209 0.000 0.939 166 K CB 0.123 32.495 32.500 -0.213 0.000 0.717 166 K HN 0.290 nan 8.250 nan 0.000 0.438 167 N N 0.463 118.948 118.700 -0.358 0.000 2.254 167 N HA 0.008 4.748 4.740 -0.000 0.000 0.190 167 N C -0.483 174.884 175.510 -0.238 0.000 1.107 167 N CA 0.283 53.130 53.050 -0.338 0.000 0.869 167 N CB 0.705 38.844 38.487 -0.580 0.000 0.983 167 N HN 0.060 nan 8.380 nan 0.000 0.487 168 K N -0.389 119.810 120.400 -0.335 0.000 3.129 168 K HA -0.170 4.149 4.320 -0.000 0.000 0.273 168 K C -0.601 175.914 176.600 -0.142 0.000 1.123 168 K CA 0.776 56.832 56.287 -0.384 0.000 0.800 168 K CB -1.617 30.745 32.500 -0.230 0.000 1.238 168 K HN 0.390 nan 8.250 nan 0.000 0.492 169 A N -1.152 121.689 122.820 0.035 0.000 2.610 169 A HA 0.843 5.163 4.320 -0.000 0.000 0.291 169 A C -0.867 177.000 177.584 0.471 0.000 1.086 169 A CA -0.460 51.736 52.037 0.266 0.000 0.677 169 A CB 1.130 20.231 19.000 0.167 0.000 1.278 169 A HN 0.471 nan 8.150 nan 0.000 0.414 170 A N 1.490 124.510 122.820 0.334 0.000 2.386 170 A HA 0.710 5.030 4.320 -0.000 0.000 0.248 170 A C -1.986 175.698 177.584 0.168 0.000 1.082 170 A CA -1.022 51.158 52.037 0.238 0.000 0.789 170 A CB -0.504 18.547 19.000 0.084 0.000 1.025 170 A HN 0.635 nan 8.150 nan 0.000 0.490 171 P HA 0.132 nan 4.420 nan 0.000 0.277 171 P C -0.316 176.850 177.300 -0.223 0.000 1.271 171 P CA -0.587 62.146 63.100 -0.612 0.000 0.795 171 P CB 0.352 31.418 31.700 -1.057 0.000 1.101 172 E N 0.132 120.212 120.200 -0.200 0.000 2.465 172 E HA 0.088 4.438 4.350 -0.000 0.000 0.260 172 E C -0.757 175.793 176.600 -0.084 0.000 0.980 172 E CA 0.032 56.374 56.400 -0.097 0.000 0.927 172 E CB -0.075 29.578 29.700 -0.078 0.000 0.934 172 E HN 0.268 nan 8.360 nan 0.000 0.459 173 L N 4.015 125.215 121.223 -0.038 0.000 2.334 173 L HA 0.321 4.661 4.340 -0.000 0.000 0.273 173 L C 0.216 177.086 176.870 -0.000 0.000 1.013 173 L CA -1.272 53.559 54.840 -0.015 0.000 0.816 173 L CB 1.450 43.504 42.059 -0.009 0.000 1.278 173 L HN 0.679 nan 8.230 nan 0.000 0.431 174 D N -0.110 120.298 120.400 0.014 0.000 2.447 174 D HA 0.018 4.658 4.640 -0.000 0.000 0.265 174 D C 1.050 177.359 176.300 0.015 0.000 1.250 174 D CA -0.201 53.810 54.000 0.019 0.000 1.046 174 D CB 0.559 41.382 40.800 0.039 0.000 1.095 174 D HN 0.499 nan 8.370 nan 0.000 0.555 175 S N -1.342 114.366 115.700 0.013 0.000 2.515 175 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 175 S C 1.546 176.155 174.600 0.015 0.000 0.987 175 S CA 0.127 58.333 58.200 0.009 0.000 0.936 175 S CB -0.615 62.586 63.200 0.002 0.000 0.766 175 S HN 0.490 nan 8.310 nan 0.000 0.528 176 L N 0.896 122.135 121.223 0.026 0.000 2.741 176 L HA 0.360 4.700 4.340 -0.000 0.000 0.237 176 L C 0.472 177.402 176.870 0.099 0.000 1.178 176 L CA -0.235 54.652 54.840 0.079 0.000 0.973 176 L CB -0.704 41.403 42.059 0.080 0.000 1.255 176 L HN 0.216 nan 8.230 nan 0.000 0.498 177 N N 1.131 119.854 118.700 0.037 0.000 2.741 177 N HA -0.189 4.551 4.740 -0.000 0.000 0.250 177 N C -0.139 175.356 175.510 -0.025 0.000 1.115 177 N CA 0.704 53.760 53.050 0.010 0.000 0.724 177 N CB -0.564 37.931 38.487 0.013 0.000 1.090 177 N HN 0.342 nan 8.380 nan 0.000 0.558 178 R N 0.137 120.608 120.500 -0.049 0.000 2.428 178 R HA 0.429 4.769 4.340 -0.000 0.000 0.294 178 R C -2.415 173.921 176.300 0.059 0.000 1.000 178 R CA -1.731 54.294 56.100 -0.126 0.000 0.960 178 R CB 0.777 30.807 30.300 -0.450 0.000 1.076 178 R HN 0.020 nan 8.270 nan 0.000 0.475 179 P HA -0.052 nan 4.420 nan 0.000 0.262 179 P C 0.710 178.095 177.300 0.142 0.000 1.199 179 P CA 0.283 63.456 63.100 0.122 0.000 0.763 179 P CB 0.729 32.500 31.700 0.119 0.000 0.790 180 T N 0.477 115.028 114.554 -0.005 0.000 2.962 180 T HA -0.202 4.148 4.350 -0.000 0.000 0.270 180 T C 1.451 176.088 174.700 -0.107 0.000 1.088 180 T CA 1.068 63.166 62.100 -0.003 0.000 1.127 180 T CB -0.899 67.950 68.868 -0.031 0.000 0.883 180 T HN 0.441 nan 8.240 nan 0.000 0.493 181 M N -1.124 118.286 119.600 -0.318 0.000 2.460 181 M HA 0.196 4.676 4.480 -0.000 0.000 0.263 181 M C 1.028 177.023 176.300 -0.507 0.000 1.071 181 M CA 1.441 56.443 55.300 -0.496 0.000 1.096 181 M CB -0.647 31.512 32.600 -0.735 0.000 1.408 181 M HN 0.186 nan 8.290 nan 0.000 0.463 182 F N -1.083 118.832 119.950 -0.059 0.000 2.637 182 F HA 0.337 4.863 4.527 -0.000 0.000 0.284 182 F C 0.886 176.393 175.800 -0.489 0.000 1.105 182 F CA -0.270 57.553 58.000 -0.295 0.000 1.356 182 F CB -0.038 38.699 39.000 -0.438 0.000 1.096 182 F HN -0.040 nan 8.300 nan 0.000 0.616 183 F N -0.330 119.700 119.950 0.133 0.000 2.668 183 F HA 0.401 4.928 4.527 -0.000 0.000 0.301 183 F C 1.972 177.791 175.800 0.032 0.000 1.106 183 F CA -0.224 57.827 58.000 0.085 0.000 1.289 183 F CB -0.132 38.930 39.000 0.103 0.000 1.006 183 F HN -0.036 nan 8.300 nan 0.000 0.535 184 G N -0.561 108.299 108.800 0.099 0.000 2.712 184 G HA2 0.034 3.994 3.960 -0.000 0.000 0.212 184 G HA3 0.034 3.994 3.960 -0.000 0.000 0.212 184 G C 0.542 175.461 174.900 0.032 0.000 1.142 184 G CA 0.172 45.304 45.100 0.055 0.000 0.789 184 G HN 0.265 nan 8.290 nan 0.000 0.535 185 Q N 0.354 120.164 119.800 0.016 0.000 2.377 185 Q HA 0.420 4.760 4.340 -0.000 0.000 0.271 185 Q C -0.301 175.706 176.000 0.012 0.000 1.077 185 Q CA -0.684 55.117 55.803 -0.003 0.000 0.820 185 Q CB 1.930 30.642 28.738 -0.043 0.000 1.347 185 Q HN 0.200 nan 8.270 nan 0.000 0.444 186 T N -2.136 112.429 114.554 0.020 0.000 2.900 186 T HA 0.087 4.437 4.350 -0.000 0.000 0.307 186 T C 1.348 176.055 174.700 0.011 0.000 1.065 186 T CA -0.665 61.458 62.100 0.039 0.000 1.105 186 T CB 0.652 69.561 68.868 0.070 0.000 0.979 186 T HN 0.342 nan 8.240 nan 0.000 0.544 187 V N 1.683 121.614 119.914 0.028 0.000 2.324 187 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 187 V C 2.498 178.620 176.094 0.046 0.000 1.060 187 V CA 2.591 64.891 62.300 0.001 0.000 1.042 187 V CB -1.341 30.535 31.823 0.087 0.000 0.650 187 V HN 1.124 nan 8.190 nan 0.000 0.450 188 H N 1.190 120.255 119.070 -0.009 0.000 2.387 188 H HA -0.189 4.367 4.556 -0.000 0.000 0.299 188 H C 2.291 177.577 175.328 -0.070 0.000 1.090 188 H CA 2.040 58.066 56.048 -0.036 0.000 1.332 188 H CB -0.109 29.586 29.762 -0.111 0.000 1.386 188 H HN 0.713 nan 8.280 nan 0.000 0.516 189 E N -0.128 119.996 120.200 -0.127 0.000 2.347 189 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 189 E C 1.404 177.906 176.600 -0.164 0.000 1.008 189 E CA 0.974 57.259 56.400 -0.191 0.000 0.852 189 E CB -0.055 29.596 29.700 -0.083 0.000 0.783 189 E HN 0.657 nan 8.360 nan 0.000 0.505 190 Q N 0.149 119.864 119.800 -0.143 0.000 2.282 190 Q HA 0.163 4.503 4.340 -0.000 0.000 0.206 190 Q C 0.094 176.023 176.000 -0.118 0.000 0.878 190 Q CA -0.271 55.443 55.803 -0.149 0.000 0.944 190 Q CB 0.849 29.463 28.738 -0.207 0.000 1.100 190 Q HN 0.223 nan 8.270 nan 0.000 0.509 191 C N 1.922 121.187 119.300 -0.058 0.000 2.527 191 C HA 0.240 4.700 4.460 -0.000 0.000 0.396 191 C C -1.152 173.904 174.990 0.110 0.000 1.289 191 C CA -1.852 57.244 59.018 0.131 0.000 2.047 191 C CB 0.604 28.476 27.740 0.219 0.000 2.568 191 C HN 0.320 nan 8.230 nan 0.000 0.573 192 P HA -0.051 nan 4.420 nan 0.000 0.222 192 P C 0.959 178.331 177.300 0.121 0.000 1.147 192 P CA 1.261 64.442 63.100 0.134 0.000 0.790 192 P CB -0.097 31.710 31.700 0.177 0.000 0.780 193 R N -1.071 119.537 120.500 0.180 0.000 2.310 193 R HA 0.116 4.456 4.340 -0.000 0.000 0.202 193 R C 1.816 178.209 176.300 0.154 0.000 0.933 193 R CA -0.186 56.048 56.100 0.225 0.000 1.054 193 R CB -0.704 29.773 30.300 0.295 0.000 0.985 193 R HN 0.148 nan 8.270 nan 0.000 0.489 194 L N 2.344 123.593 121.223 0.044 0.000 2.043 194 L HA -0.122 4.217 4.340 -0.000 0.000 0.212 194 L C -1.002 175.877 176.870 0.015 0.000 1.075 194 L CA 2.050 56.872 54.840 -0.030 0.000 0.752 194 L CB -0.778 41.168 42.059 -0.189 0.000 0.891 194 L HN 0.023 nan 8.230 nan 0.000 0.432 195 P HA -0.148 nan 4.420 nan 0.000 0.218 195 P C 1.255 178.417 177.300 -0.229 0.000 1.148 195 P CA 1.503 64.502 63.100 -0.168 0.000 0.822 195 P CB -0.241 31.302 31.700 -0.262 0.000 0.784 196 H N -2.072 116.923 119.070 -0.124 0.000 2.363 196 H HA -0.054 4.502 4.556 -0.000 0.000 0.301 196 H C 1.934 177.082 175.328 -0.300 0.000 1.074 196 H CA 1.004 56.868 56.048 -0.307 0.000 1.354 196 H CB -1.085 28.481 29.762 -0.327 0.000 1.397 196 H HN 0.131 nan 8.280 nan 0.000 0.516 197 F N 2.464 122.378 119.950 -0.061 0.000 2.065 197 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 197 F C 1.893 177.629 175.800 -0.106 0.000 1.112 197 F CA 1.723 59.716 58.000 -0.010 0.000 1.212 197 F CB -0.124 39.017 39.000 0.235 0.000 0.975 197 F HN -0.015 nan 8.300 nan 0.000 0.476 198 D N 0.340 120.806 120.400 0.109 0.000 2.149 198 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 198 D C 2.076 178.271 176.300 -0.176 0.000 0.990 198 D CA 1.487 55.483 54.000 -0.008 0.000 0.839 198 D CB -0.531 40.282 40.800 0.021 0.000 0.948 198 D HN 0.395 nan 8.370 nan 0.000 0.460 199 A N -0.505 122.167 122.820 -0.246 0.000 2.251 199 A HA 0.425 4.745 4.320 -0.000 0.000 0.209 199 A C 1.662 179.008 177.584 -0.396 0.000 1.187 199 A CA 0.868 52.735 52.037 -0.284 0.000 0.823 199 A CB -0.235 18.590 19.000 -0.292 0.000 0.846 199 A HN 0.220 nan 8.150 nan 0.000 0.486 200 G N -0.151 108.298 108.800 -0.584 0.000 2.221 200 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.265 200 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.265 200 G C -0.238 174.067 174.900 -0.992 0.000 1.041 200 G CA 0.381 44.998 45.100 -0.804 0.000 0.807 200 G HN 0.645 nan 8.290 nan 0.000 0.502 201 E N -0.168 119.399 120.200 -1.054 0.000 2.042 201 E HA 0.502 4.852 4.350 -0.000 0.000 0.260 201 E C -0.550 175.708 176.600 -0.570 0.000 0.975 201 E CA -0.448 55.364 56.400 -0.980 0.000 0.799 201 E CB 0.391 29.153 29.700 -1.563 0.000 1.131 201 E HN 0.258 nan 8.360 nan 0.000 0.423 202 F N 1.002 121.112 119.950 0.266 0.000 2.495 202 F HA 0.431 4.958 4.527 -0.000 0.000 0.327 202 F C 0.567 176.564 175.800 0.329 0.000 1.103 202 F CA -1.353 56.811 58.000 0.273 0.000 0.949 202 F CB 1.317 40.419 39.000 0.171 0.000 1.142 202 F HN 0.282 nan 8.300 nan 0.000 0.457 203 A N 4.749 127.799 122.820 0.384 0.000 2.492 203 A HA 0.333 4.653 4.320 -0.000 0.000 0.254 203 A C -1.637 175.968 177.584 0.035 0.000 1.091 203 A CA -0.877 51.228 52.037 0.113 0.000 0.768 203 A CB -0.231 18.768 19.000 -0.001 0.000 1.028 203 A HN 0.583 nan 8.150 nan 0.000 0.498 204 P HA 0.033 nan 4.420 nan 0.000 0.240 204 P C 0.070 177.293 177.300 -0.128 0.000 1.190 204 P CA 0.997 64.073 63.100 -0.040 0.000 0.781 204 P CB 0.154 31.844 31.700 -0.016 0.000 0.931 205 S N -2.365 113.218 115.700 -0.194 0.000 2.587 205 S HA 0.358 4.828 4.470 -0.000 0.000 0.269 205 S C 0.068 174.501 174.600 -0.279 0.000 1.154 205 S CA -0.641 57.415 58.200 -0.240 0.000 0.824 205 S CB -0.162 62.978 63.200 -0.100 0.000 1.118 205 S HN -0.230 nan 8.310 nan 0.000 0.462 206 F N 1.859 121.784 119.950 -0.043 0.000 2.407 206 F HA 0.104 4.631 4.527 -0.000 0.000 0.299 206 F C 2.589 178.363 175.800 -0.043 0.000 1.097 206 F CA 1.146 59.123 58.000 -0.040 0.000 1.422 206 F CB -0.013 38.959 39.000 -0.047 0.000 1.067 206 F HN 0.821 nan 8.300 nan 0.000 0.539 207 E N 0.812 121.068 120.200 0.093 0.000 2.481 207 E HA -0.025 4.325 4.350 -0.000 0.000 0.195 207 E C 0.691 177.280 176.600 -0.018 0.000 1.047 207 E CA 0.478 56.899 56.400 0.035 0.000 0.867 207 E CB -0.695 29.017 29.700 0.020 0.000 0.858 207 E HN 0.332 nan 8.360 nan 0.000 0.513 208 S N 0.507 116.175 115.700 -0.053 0.000 2.593 208 S HA 0.088 4.558 4.470 -0.000 0.000 0.269 208 S C 0.904 175.421 174.600 -0.137 0.000 1.334 208 S CA -0.443 57.694 58.200 -0.104 0.000 1.015 208 S CB 1.647 64.764 63.200 -0.138 0.000 0.912 208 S HN 0.144 nan 8.310 nan 0.000 0.541 209 E N 0.959 121.053 120.200 -0.176 0.000 2.153 209 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 209 E C 1.722 178.104 176.600 -0.362 0.000 0.988 209 E CA 1.464 57.734 56.400 -0.216 0.000 0.811 209 E CB -0.094 29.482 29.700 -0.206 0.000 0.746 209 E HN 0.797 nan 8.360 nan 0.000 0.466 210 E N 0.477 120.369 120.200 -0.514 0.000 2.077 210 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 210 E C 1.866 178.205 176.600 -0.435 0.000 0.989 210 E CA 1.234 57.118 56.400 -0.860 0.000 0.800 210 E CB -0.191 29.014 29.700 -0.826 0.000 0.746 210 E HN 0.270 nan 8.360 nan 0.000 0.452 211 A N 1.010 123.704 122.820 -0.210 0.000 1.902 211 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 211 A C 2.143 179.698 177.584 -0.047 0.000 1.181 211 A CA 1.716 53.712 52.037 -0.067 0.000 0.623 211 A CB -0.500 18.489 19.000 -0.018 0.000 0.818 211 A HN 0.140 nan 8.150 nan 0.000 0.443 212 R N 0.120 120.571 120.500 -0.082 0.000 2.105 212 R HA -0.147 4.193 4.340 -0.000 0.000 0.239 212 R C 1.535 177.811 176.300 -0.039 0.000 1.135 212 R CA 1.898 57.968 56.100 -0.049 0.000 0.967 212 R CB -0.217 30.045 30.300 -0.063 0.000 0.861 212 R HN 0.488 nan 8.270 nan 0.000 0.442 213 K N -0.999 119.343 120.400 -0.098 0.000 2.487 213 K HA 0.079 4.399 4.320 -0.000 0.000 0.192 213 K C 0.641 177.306 176.600 0.108 0.000 1.027 213 K CA 0.560 56.833 56.287 -0.024 0.000 1.054 213 K CB 0.511 32.938 32.500 -0.121 0.000 0.824 213 K HN 0.504 nan 8.250 nan 0.000 0.510 214 G N 1.069 109.919 108.800 0.083 0.000 2.137 214 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.237 214 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.237 214 G C -0.372 174.633 174.900 0.174 0.000 1.002 214 G CA -0.473 44.717 45.100 0.149 0.000 0.702 214 G HN 0.117 nan 8.290 nan 0.000 0.515 215 W N -0.576 120.559 121.300 -0.276 0.000 2.034 215 W HA 0.566 5.226 4.660 -0.000 0.000 0.357 215 W C 1.550 178.033 176.519 -0.061 0.000 1.326 215 W CA -0.973 56.105 57.345 -0.445 0.000 1.318 215 W CB -0.179 29.071 29.460 -0.350 0.000 1.193 215 W HN 0.469 nan 8.180 nan 0.000 0.620 216 C N 3.007 122.463 119.300 0.259 0.000 2.657 216 C HA 0.146 4.606 4.460 -0.000 0.000 0.420 216 C C 1.435 176.686 174.990 0.434 0.000 1.323 216 C CA -0.314 58.948 59.018 0.406 0.000 1.894 216 C CB -0.979 27.085 27.740 0.540 0.000 2.681 216 C HN 0.554 nan 8.230 nan 0.000 0.613 217 L N 5.014 126.448 121.223 0.352 0.000 2.653 217 L HA 0.099 4.438 4.340 -0.000 0.000 0.231 217 L C 1.450 178.439 176.870 0.198 0.000 1.153 217 L CA 0.102 55.071 54.840 0.216 0.000 0.933 217 L CB -0.763 41.386 42.059 0.149 0.000 1.175 217 L HN 0.902 nan 8.230 nan 0.000 0.473 218 Y N 1.531 121.955 120.300 0.206 0.000 2.165 218 Y HA -0.319 4.230 4.550 -0.000 0.000 0.286 218 Y C 2.534 178.359 175.900 -0.126 0.000 1.155 218 Y CA 2.093 60.226 58.100 0.055 0.000 1.164 218 Y CB 0.233 38.754 38.460 0.102 0.000 0.978 218 Y HN 0.274 nan 8.280 nan 0.000 0.513 219 E N 0.015 120.121 120.200 -0.156 0.000 2.268 219 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 219 E C 1.283 177.784 176.600 -0.164 0.000 0.995 219 E CA 0.860 57.130 56.400 -0.218 0.000 0.836 219 E CB -0.210 29.406 29.700 -0.140 0.000 0.763 219 E HN 0.575 nan 8.360 nan 0.000 0.491 220 L N -0.643 120.501 121.223 -0.132 0.000 2.653 220 L HA 0.303 4.643 4.340 -0.000 0.000 0.232 220 L C 1.149 178.025 176.870 0.011 0.000 1.169 220 L CA 0.374 55.157 54.840 -0.095 0.000 0.951 220 L CB 0.480 42.344 42.059 -0.326 0.000 1.181 220 L HN 0.365 nan 8.230 nan 0.000 0.460 221 G N -0.986 107.735 108.800 -0.131 0.000 2.184 221 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.206 221 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.206 221 G C 0.342 175.153 174.900 -0.148 0.000 0.995 221 G CA -0.164 44.849 45.100 -0.145 0.000 0.651 221 G HN 0.295 nan 8.290 nan 0.000 0.511 222 C N 2.113 121.350 119.300 -0.106 0.000 2.590 222 C HA 0.461 4.921 4.460 -0.000 0.000 0.411 222 C C 1.578 176.572 174.990 0.008 0.000 1.420 222 C CA 0.410 59.434 59.018 0.012 0.000 1.643 222 C CB 0.059 27.882 27.740 0.138 0.000 2.528 222 C HN 0.348 nan 8.230 nan 0.000 0.606 223 K N 4.290 124.714 120.400 0.040 0.000 2.410 223 K HA 0.135 4.455 4.320 -0.000 0.000 0.200 223 K C 1.882 178.524 176.600 0.071 0.000 1.023 223 K CA 0.673 56.988 56.287 0.047 0.000 1.149 223 K CB -0.345 32.183 32.500 0.047 0.000 0.859 223 K HN 0.992 nan 8.250 nan 0.000 0.514 224 G N 2.983 111.854 108.800 0.119 0.000 2.547 224 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.221 224 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.221 224 G C -1.052 173.902 174.900 0.090 0.000 1.140 224 G CA 0.638 45.829 45.100 0.152 0.000 0.760 224 G HN 0.281 nan 8.290 nan 0.000 0.583 225 P HA -0.010 nan 4.420 nan 0.000 0.221 225 P C 1.390 178.671 177.300 -0.031 0.000 1.145 225 P CA 1.511 64.493 63.100 -0.197 0.000 0.795 225 P CB -0.018 31.462 31.700 -0.366 0.000 0.775 226 V N -6.626 113.297 119.914 0.016 0.000 3.070 226 V HA 0.351 4.471 4.120 -0.000 0.000 0.345 226 V C -0.015 176.097 176.094 0.030 0.000 1.403 226 V CA -0.147 62.167 62.300 0.025 0.000 1.155 226 V CB -0.330 31.510 31.823 0.029 0.000 1.140 226 V HN -0.189 nan 8.190 nan 0.000 0.505 227 T N 3.964 118.543 114.554 0.042 0.000 2.841 227 T HA 0.653 5.003 4.350 -0.000 0.000 0.285 227 T C -0.421 174.324 174.700 0.074 0.000 0.991 227 T CA -0.256 61.872 62.100 0.046 0.000 0.966 227 T CB 1.653 70.540 68.868 0.032 0.000 0.962 227 T HN 0.146 nan 8.240 nan 0.000 0.438 228 M N 3.875 123.542 119.600 0.111 0.000 2.080 228 M HA 0.494 4.974 4.480 -0.000 0.000 0.350 228 M C 0.100 176.556 176.300 0.260 0.000 1.173 228 M CA -0.285 55.115 55.300 0.168 0.000 1.052 228 M CB -0.162 32.564 32.600 0.210 0.000 1.577 228 M HN 0.708 nan 8.290 nan 0.000 0.455 229 N N 1.465 120.225 118.700 0.101 0.000 3.322 229 N HA 0.182 4.922 4.740 -0.000 0.000 0.233 229 N C -0.597 174.811 175.510 -0.171 0.000 1.399 229 N CA -0.482 52.545 53.050 -0.038 0.000 0.894 229 N CB 1.665 40.182 38.487 0.050 0.000 1.440 229 N HN 0.784 nan 8.380 nan 0.000 0.503 230 N N -0.067 118.461 118.700 -0.286 0.000 2.251 230 N HA 0.131 4.870 4.740 -0.000 0.000 0.217 230 N C 0.472 175.725 175.510 -0.429 0.000 1.124 230 N CA -0.383 52.471 53.050 -0.326 0.000 0.843 230 N CB 0.040 38.348 38.487 -0.298 0.000 1.024 230 N HN 0.333 nan 8.380 nan 0.000 0.501 231 C N 1.073 120.135 119.300 -0.396 0.000 2.398 231 C HA -0.043 4.416 4.460 -0.000 0.000 0.276 231 C C -0.227 174.234 174.990 -0.882 0.000 1.222 231 C CA 0.670 59.406 59.018 -0.469 0.000 1.746 231 C CB -1.406 26.308 27.740 -0.044 0.000 2.039 231 C HN 0.469 nan 8.230 nan 0.000 0.470 232 P HA -0.063 nan 4.420 nan 0.000 0.223 232 P C 1.434 178.321 177.300 -0.688 0.000 1.151 232 P CA 1.349 63.599 63.100 -1.415 0.000 0.787 232 P CB -0.065 30.994 31.700 -1.069 0.000 0.788 233 K N -0.357 119.726 120.400 -0.528 0.000 2.078 233 K HA 0.009 4.329 4.320 -0.000 0.000 0.203 233 K C 1.715 178.083 176.600 -0.386 0.000 1.043 233 K CA 0.991 57.055 56.287 -0.370 0.000 0.960 233 K CB -0.184 32.128 32.500 -0.314 0.000 0.761 233 K HN -0.139 nan 8.250 nan 0.000 0.448 234 I N 1.590 121.864 120.570 -0.494 0.000 2.584 234 I HA -0.013 4.157 4.170 -0.000 0.000 0.255 234 I C 0.364 176.192 176.117 -0.482 0.000 1.145 234 I CA 0.768 61.731 61.300 -0.562 0.000 1.462 234 I CB -0.955 36.581 38.000 -0.773 0.000 1.102 234 I HN 0.285 nan 8.210 nan 0.000 0.433 235 K N -0.337 119.762 120.400 -0.502 0.000 1.226 235 K HA -0.236 4.084 4.320 -0.000 0.000 0.750 235 K C -0.834 175.453 176.600 -0.522 0.000 1.872 235 K CA 0.829 56.912 56.287 -0.341 0.000 1.268 235 K CB -0.890 31.559 32.500 -0.085 0.000 2.312 235 K HN -0.032 nan 8.250 nan 0.000 0.456 236 F N 0.568 120.510 119.950 -0.014 0.000 2.508 236 F HA 0.270 4.797 4.527 -0.000 0.000 0.325 236 F C 0.713 176.489 175.800 -0.039 0.000 1.090 236 F CA -0.329 57.661 58.000 -0.018 0.000 0.945 236 F CB 1.606 40.622 39.000 0.025 0.000 1.156 236 F HN 0.670 nan 8.300 nan 0.000 0.463 237 N N 0.973 119.732 118.700 0.099 0.000 2.714 237 N HA -0.287 4.453 4.740 -0.000 0.000 0.250 237 N C -0.202 175.242 175.510 -0.110 0.000 1.117 237 N CA 0.850 53.907 53.050 0.012 0.000 0.719 237 N CB -1.253 37.273 38.487 0.066 0.000 1.081 237 N HN 0.637 nan 8.380 nan 0.000 0.557 238 Q N -3.924 115.756 119.800 -0.199 0.000 2.481 238 Q HA -0.224 4.116 4.340 -0.000 0.000 0.258 238 Q C 0.836 176.747 176.000 -0.148 0.000 0.961 238 Q CA 1.906 57.532 55.803 -0.296 0.000 1.121 238 Q CB -2.246 26.146 28.738 -0.576 0.000 1.503 238 Q HN 0.684 nan 8.270 nan 0.000 0.544 239 T N -3.308 111.216 114.554 -0.050 0.000 3.172 239 T HA 0.246 4.596 4.350 -0.000 0.000 0.261 239 T C -0.433 174.313 174.700 0.077 0.000 0.854 239 T CA 0.595 62.698 62.100 0.005 0.000 0.848 239 T CB 0.267 69.135 68.868 0.000 0.000 1.267 239 T HN 0.241 nan 8.240 nan 0.000 0.581 240 N N 0.125 118.913 118.700 0.147 0.000 3.020 240 N HA 0.569 5.309 4.740 -0.000 0.000 0.248 240 N C -2.166 173.596 175.510 0.420 0.000 1.480 240 N CA -0.404 52.777 53.050 0.219 0.000 0.874 240 N CB 1.683 40.240 38.487 0.117 0.000 1.433 240 N HN 0.323 nan 8.380 nan 0.000 0.530 241 W N -0.448 120.928 121.300 0.127 0.000 3.066 241 W HA 0.445 5.105 4.660 -0.000 0.000 0.330 241 W C -2.585 173.993 176.519 0.099 0.000 1.253 241 W CA -1.015 56.448 57.345 0.196 0.000 1.187 241 W CB -0.465 29.136 29.460 0.234 0.000 1.434 241 W HN 0.329 nan 8.180 nan 0.000 0.572 242 P HA -0.226 nan 4.420 nan 0.000 0.215 242 P C 1.805 178.810 177.300 -0.491 0.000 1.163 242 P CA 2.517 65.484 63.100 -0.222 0.000 0.894 242 P CB 0.259 31.923 31.700 -0.060 0.000 0.791 243 V N -0.100 119.160 119.914 -1.090 0.000 2.515 243 V HA -0.195 3.925 4.120 -0.000 0.000 0.250 243 V C 1.718 177.419 176.094 -0.655 0.000 1.058 243 V CA 1.979 63.789 62.300 -0.816 0.000 1.064 243 V CB -1.183 30.110 31.823 -0.884 0.000 0.675 243 V HN 0.084 nan 8.190 nan 0.000 0.461 244 D N 0.520 120.339 120.400 -0.968 0.000 2.310 244 D HA -0.024 4.616 4.640 -0.000 0.000 0.212 244 D C 1.903 178.081 176.300 -0.204 0.000 0.965 244 D CA 1.228 54.992 54.000 -0.394 0.000 0.879 244 D CB -0.072 40.575 40.800 -0.254 0.000 0.921 244 D HN 0.462 nan 8.370 nan 0.000 0.510 245 A N -0.543 122.147 122.820 -0.218 0.000 2.278 245 A HA 0.446 4.766 4.320 -0.000 0.000 0.212 245 A C 1.734 179.295 177.584 -0.038 0.000 1.213 245 A CA 0.861 52.841 52.037 -0.096 0.000 0.840 245 A CB -0.205 18.743 19.000 -0.086 0.000 0.866 245 A HN 0.210 nan 8.150 nan 0.000 0.489 246 G N -1.486 107.288 108.800 -0.042 0.000 2.157 246 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.248 246 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.248 246 G C 0.061 175.054 174.900 0.155 0.000 0.979 246 G CA 0.355 45.490 45.100 0.059 0.000 0.650 246 G HN 0.819 nan 8.290 nan 0.000 0.529 247 H N 1.371 120.439 119.070 -0.004 0.000 2.524 247 H HA 0.506 5.061 4.556 -0.000 0.000 0.353 247 H C -2.405 172.942 175.328 0.033 0.000 1.136 247 H CA -1.452 54.627 56.048 0.053 0.000 1.193 247 H CB 2.695 32.418 29.762 -0.066 0.000 1.558 247 H HN 0.115 nan 8.280 nan 0.000 0.515 248 P HA -0.070 nan 4.420 nan 0.000 0.268 248 P C 0.191 177.582 177.300 0.151 0.000 1.208 248 P CA -0.154 62.984 63.100 0.064 0.000 0.777 248 P CB 0.685 32.371 31.700 -0.023 0.000 0.875 249 C N 4.230 123.588 119.300 0.098 0.000 2.642 249 C HA 0.140 4.600 4.460 -0.000 0.000 0.420 249 C C 2.027 177.009 174.990 -0.013 0.000 1.349 249 C CA -0.213 58.847 59.018 0.070 0.000 1.821 249 C CB -2.024 25.803 27.740 0.144 0.000 2.637 249 C HN 0.614 nan 8.230 nan 0.000 0.605 250 I N 3.489 123.979 120.570 -0.133 0.000 3.928 250 I HA 0.381 4.551 4.170 -0.000 0.000 0.335 250 I C 1.262 177.293 176.117 -0.144 0.000 1.325 250 I CA 0.516 61.687 61.300 -0.214 0.000 1.107 250 I CB -0.554 37.025 38.000 -0.702 0.000 1.014 250 I HN 0.933 nan 8.210 nan 0.000 0.400 251 G N 2.319 110.990 108.800 -0.214 0.000 2.182 251 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.248 251 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.248 251 G C 0.747 175.201 174.900 -0.743 0.000 1.042 251 G CA 0.234 45.177 45.100 -0.262 0.000 0.775 251 G HN 0.827 nan 8.290 nan 0.000 0.501 252 C N -0.253 118.461 119.300 -0.977 0.000 2.539 252 C HA 0.484 4.944 4.460 -0.000 0.000 0.271 252 C C 2.492 177.002 174.990 -0.800 0.000 1.412 252 C CA 1.097 59.083 59.018 -1.721 0.000 1.729 252 C CB -1.003 26.139 27.740 -0.997 0.000 1.739 252 C HN 1.191 nan 8.230 nan 0.000 0.570 253 S N -0.962 114.540 115.700 -0.330 0.000 2.557 253 S HA 0.245 4.715 4.470 -0.000 0.000 0.223 253 S C 0.034 174.717 174.600 0.138 0.000 0.969 253 S CA -0.080 58.121 58.200 0.003 0.000 0.927 253 S CB -0.211 63.101 63.200 0.187 0.000 0.806 253 S HN 0.655 nan 8.310 nan 0.000 0.489 254 E N 2.925 123.145 120.200 0.032 0.000 2.222 254 E HA 0.460 4.810 4.350 -0.000 0.000 0.272 254 E C -2.846 173.808 176.600 0.090 0.000 0.982 254 E CA -2.746 53.687 56.400 0.054 0.000 0.842 254 E CB 0.895 30.595 29.700 0.001 0.000 1.144 254 E HN 0.144 nan 8.360 nan 0.000 0.397 255 P HA 0.017 nan 4.420 nan 0.000 0.269 255 P C -0.405 176.883 177.300 -0.021 0.000 1.209 255 P CA 0.134 62.985 63.100 -0.415 0.000 0.776 255 P CB 0.377 31.574 31.700 -0.837 0.000 0.876 256 D N 0.418 120.883 120.400 0.109 0.000 2.911 256 D HA -0.233 4.407 4.640 -0.000 0.000 0.227 256 D C 0.770 177.124 176.300 0.091 0.000 1.164 256 D CA 0.828 54.886 54.000 0.097 0.000 0.782 256 D CB -1.818 38.999 40.800 0.029 0.000 1.094 256 D HN 0.555 nan 8.370 nan 0.000 0.425 257 F N -1.801 118.140 119.950 -0.013 0.000 2.234 257 F HA -0.018 4.509 4.527 -0.000 0.000 0.299 257 F C 2.127 177.874 175.800 -0.089 0.000 1.087 257 F CA 0.445 58.383 58.000 -0.103 0.000 1.340 257 F CB -0.882 38.004 39.000 -0.189 0.000 1.031 257 F HN 0.024 nan 8.300 nan 0.000 0.500 258 W N 1.550 122.485 121.300 -0.609 0.000 2.350 258 W HA -0.159 4.501 4.660 -0.000 0.000 0.289 258 W C 1.850 178.200 176.519 -0.282 0.000 1.215 258 W CA 1.348 58.410 57.345 -0.472 0.000 1.236 258 W CB -0.304 28.896 29.460 -0.433 0.000 1.130 258 W HN 0.109 nan 8.180 nan 0.000 0.541 259 D N -1.318 119.086 120.400 0.008 0.000 2.379 259 D HA 0.086 4.726 4.640 -0.000 0.000 0.218 259 D C 2.110 178.380 176.300 -0.049 0.000 1.006 259 D CA 0.995 54.977 54.000 -0.030 0.000 0.893 259 D CB -0.257 40.541 40.800 -0.003 0.000 1.019 259 D HN 0.110 nan 8.370 nan 0.000 0.503 260 A N 0.755 123.565 122.820 -0.018 0.000 1.970 260 A HA -0.012 4.308 4.320 -0.000 0.000 0.216 260 A C 1.903 179.479 177.584 -0.013 0.000 1.170 260 A CA 0.833 52.866 52.037 -0.007 0.000 0.645 260 A CB -0.072 18.940 19.000 0.020 0.000 0.816 260 A HN 0.039 nan 8.150 nan 0.000 0.447 261 M N 0.779 120.378 119.600 -0.002 0.000 2.428 261 M HA 0.086 4.565 4.480 -0.000 0.000 0.239 261 M C 0.511 176.715 176.300 -0.161 0.000 1.121 261 M CA 0.554 55.872 55.300 0.030 0.000 1.019 261 M CB -0.973 31.788 32.600 0.270 0.000 1.485 261 M HN 0.446 nan 8.290 nan 0.000 0.484 262 T N -0.147 114.202 114.554 -0.343 0.000 2.909 262 T HA 0.580 4.930 4.350 -0.000 0.000 0.286 262 T C -2.524 172.042 174.700 -0.224 0.000 1.002 262 T CA -1.611 60.187 62.100 -0.504 0.000 1.074 262 T CB 0.820 69.332 68.868 -0.594 0.000 0.984 262 T HN -0.014 nan 8.240 nan 0.000 0.495 263 P HA 0.210 nan 4.420 nan 0.000 0.268 263 P C 0.092 177.326 177.300 -0.110 0.000 1.204 263 P CA -0.469 62.543 63.100 -0.147 0.000 0.768 263 P CB 0.168 31.863 31.700 -0.008 0.000 0.842 264 F N 0.366 120.302 119.950 -0.024 0.000 2.269 264 F HA -0.086 4.441 4.527 -0.000 0.000 0.301 264 F C 1.426 177.034 175.800 -0.320 0.000 1.082 264 F CA 1.276 59.159 58.000 -0.195 0.000 1.360 264 F CB -0.842 37.979 39.000 -0.299 0.000 1.041 264 F HN 0.397 nan 8.300 nan 0.000 0.512 265 Y N -0.450 119.966 120.300 0.194 0.000 2.493 265 Y HA 0.247 4.797 4.550 -0.000 0.000 0.275 265 Y C 0.382 176.284 175.900 0.004 0.000 1.183 265 Y CA -0.307 57.858 58.100 0.108 0.000 1.258 265 Y CB -0.489 38.057 38.460 0.144 0.000 1.108 265 Y HN 0.007 nan 8.280 nan 0.000 0.521 266 Q N 0.070 119.903 119.800 0.055 0.000 2.345 266 Q HA 0.424 4.764 4.340 -0.000 0.000 0.268 266 Q C -0.902 175.016 176.000 -0.136 0.000 1.054 266 Q CA -0.687 55.095 55.803 -0.035 0.000 0.835 266 Q CB 2.275 31.001 28.738 -0.021 0.000 1.339 266 Q HN 0.299 nan 8.270 nan 0.000 0.447 267 N N 0.000 118.565 118.700 -0.225 0.000 1.763 267 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 267 N CA 0.000 52.877 53.050 -0.289 0.000 0.885 267 N CB 0.000 38.008 38.487 -0.798 0.000 1.341 267 N HN 0.000 nan 8.380 nan 0.000 0.667