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 1u24_1_A DATA FIRST_RESID 23 DATA SEQUENCE TVTEPVGSYA RAERPQDFEG FVWRLDNDGK EALPRNFRTS ADALRAPEKK DATA SEQUENCE FHLDAAYVPS REGXDALHIS GSSAFTPAQL KNVAAKLREK TAGPIYDVDL DATA SEQUENCE RQESHGYLDG IPVSWYGERD WANLGKSQHE ALADERHRLH AALHKTVYIA DATA SEQUENCE PLGKHKLPEG GEVRRVQKVQ TEQEVAEAAG XRYFRIAATD HVWPTPENID DATA SEQUENCE RFLAFYRTLP QDAWLHFHCE AGVGRTTAFX VXTDXLKNPS VSLKDILYRQ DATA SEQUENCE HEIGGFYYGE FPIKTKDKDS WKTKYYREKI VXIEQFYRYV QENRADGYQT DATA SEQUENCE PWSVWLKSHP AKAL 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 23 T HA 0.000 nan 4.350 nan 0.000 0.228 23 T C 0.000 174.703 174.700 0.005 0.000 1.109 23 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 23 T CB 0.000 68.869 68.868 0.002 0.000 0.612 24 V N 3.526 123.444 119.914 0.007 0.000 2.427 24 V HA 0.354 4.612 4.120 0.230 0.000 0.286 24 V C 1.452 177.560 176.094 0.023 0.000 1.034 24 V CA -0.277 62.033 62.300 0.017 0.000 0.893 24 V CB 1.729 33.564 31.823 0.020 0.000 0.982 24 V HN 1.028 nan 8.190 nan 0.000 0.452 25 T N 2.409 116.981 114.554 0.030 0.000 2.770 25 T HA 0.031 4.519 4.350 0.230 0.000 0.263 25 T C 0.416 175.146 174.700 0.050 0.000 1.039 25 T CA 1.035 63.156 62.100 0.035 0.000 1.142 25 T CB 0.033 68.920 68.868 0.033 0.000 0.868 25 T HN 0.619 nan 8.240 nan 0.000 0.435 26 E N 1.585 121.829 120.200 0.075 0.000 2.283 26 E HA 0.317 4.805 4.350 0.230 0.000 0.258 26 E C -2.608 174.072 176.600 0.134 0.000 0.893 26 E CA -1.990 54.475 56.400 0.107 0.000 0.798 26 E CB 1.901 31.691 29.700 0.149 0.000 1.242 26 E HN 0.251 nan 8.360 nan 0.000 0.414 27 P HA 0.149 nan 4.420 nan 0.000 0.274 27 P C 0.241 177.549 177.300 0.013 0.000 1.246 27 P CA -0.492 62.638 63.100 0.051 0.000 0.795 27 P CB 0.795 32.495 31.700 0.000 0.000 1.006 28 V N 0.645 120.529 119.914 -0.049 0.000 2.814 28 V HA 0.239 4.497 4.120 0.230 0.000 0.307 28 V C 1.849 177.784 176.094 -0.266 0.000 1.089 28 V CA 1.826 63.948 62.300 -0.296 0.000 1.212 28 V CB -0.393 31.323 31.823 -0.179 0.000 0.912 28 V HN 1.131 nan 8.190 nan 0.000 0.497 29 G N 3.719 112.281 108.800 -0.395 0.000 2.258 29 G HA2 -0.239 3.859 3.960 0.230 0.000 0.233 29 G HA3 -0.239 3.859 3.960 0.230 0.000 0.233 29 G C 0.627 175.555 174.900 0.047 0.000 1.006 29 G CA 0.270 45.316 45.100 -0.089 0.000 0.620 29 G HN 0.805 nan 8.290 nan 0.000 0.511 30 S N 0.565 116.257 115.700 -0.014 0.000 2.711 30 S HA 0.431 5.039 4.470 0.230 0.000 0.247 30 S C 1.181 175.905 174.600 0.207 0.000 1.079 30 S CA -0.312 57.946 58.200 0.097 0.000 1.050 30 S CB 0.033 63.282 63.200 0.082 0.000 0.885 30 S HN 0.371 nan 8.310 nan 0.000 0.498 31 Y N 1.981 122.383 120.300 0.170 0.000 2.165 31 Y HA -0.150 4.538 4.550 0.229 0.000 0.286 31 Y C 2.562 178.607 175.900 0.242 0.000 1.155 31 Y CA 0.420 58.628 58.100 0.180 0.000 1.164 31 Y CB -1.120 37.430 38.460 0.150 0.000 0.978 31 Y HN 0.469 nan 8.280 nan 0.000 0.513 32 A N 0.060 123.149 122.820 0.448 0.000 2.178 32 A HA -0.182 4.276 4.320 0.230 0.000 0.218 32 A C 2.273 179.863 177.584 0.009 0.000 1.157 32 A CA 1.032 53.166 52.037 0.162 0.000 0.689 32 A CB -0.639 18.263 19.000 -0.163 0.000 0.787 32 A HN 0.421 nan 8.150 nan 0.000 0.465 33 R N -0.690 119.852 120.500 0.070 0.000 2.237 33 R HA -0.018 4.460 4.340 0.230 0.000 0.219 33 R C 1.998 178.330 176.300 0.054 0.000 1.080 33 R CA 0.855 56.974 56.100 0.033 0.000 0.995 33 R CB -0.254 30.077 30.300 0.052 0.000 0.875 33 R HN 0.498 nan 8.270 nan 0.000 0.462 34 A N 0.837 123.716 122.820 0.098 0.000 2.208 34 A HA -0.002 4.456 4.320 0.230 0.000 0.209 34 A C 0.309 177.960 177.584 0.111 0.000 1.161 34 A CA 0.344 52.439 52.037 0.097 0.000 0.782 34 A CB 0.130 19.190 19.000 0.099 0.000 0.816 34 A HN 0.086 nan 8.150 nan 0.000 0.477 35 E N 0.517 120.786 120.200 0.115 0.000 2.349 35 E HA 0.258 4.746 4.350 0.230 0.000 0.265 35 E C -0.519 176.186 176.600 0.174 0.000 1.064 35 E CA -0.342 56.173 56.400 0.191 0.000 0.886 35 E CB 0.669 30.484 29.700 0.191 0.000 1.036 35 E HN 0.300 nan 8.360 nan 0.000 0.413 36 R N 2.456 123.114 120.500 0.263 0.000 2.198 36 R HA 0.182 4.660 4.340 0.230 0.000 0.339 36 R C -1.772 174.693 176.300 0.276 0.000 1.020 36 R CA -1.673 54.538 56.100 0.186 0.000 0.864 36 R CB 0.626 30.989 30.300 0.105 0.000 1.105 36 R HN 0.221 nan 8.270 nan 0.000 0.463 37 P HA -0.264 nan 4.420 nan 0.000 0.216 37 P C 1.192 178.618 177.300 0.211 0.000 1.150 37 P CA 1.189 64.421 63.100 0.219 0.000 0.843 37 P CB 0.214 31.971 31.700 0.096 0.000 0.787 38 Q N -0.782 119.082 119.800 0.107 0.000 2.443 38 Q HA -0.175 4.303 4.340 0.230 0.000 0.213 38 Q C 0.390 176.375 176.000 -0.024 0.000 0.982 38 Q CA 1.455 57.286 55.803 0.047 0.000 0.894 38 Q CB -0.923 27.828 28.738 0.022 0.000 0.947 38 Q HN 0.288 nan 8.270 nan 0.000 0.480 39 D N -0.400 119.938 120.400 -0.104 0.000 2.339 39 D HA 0.123 4.901 4.640 0.230 0.000 0.217 39 D C -0.366 175.526 176.300 -0.680 0.000 1.050 39 D CA 0.186 53.917 54.000 -0.448 0.000 0.856 39 D CB 0.098 40.473 40.800 -0.709 0.000 0.922 39 D HN 0.283 nan 8.370 nan 0.000 0.518 40 F N 0.850 120.812 119.950 0.020 0.000 2.777 40 F HA 0.185 4.851 4.527 0.231 0.000 0.361 40 F C 0.521 176.321 175.800 -0.001 0.000 1.254 40 F CA -0.734 57.270 58.000 0.007 0.000 1.181 40 F CB 0.367 39.411 39.000 0.073 0.000 1.082 40 F HN -0.345 nan 8.300 nan 0.000 0.510 41 E N 1.114 121.393 120.200 0.131 0.000 2.398 41 E HA 0.229 4.717 4.350 0.230 0.000 0.263 41 E C 0.750 177.373 176.600 0.038 0.000 1.046 41 E CA -0.119 56.344 56.400 0.106 0.000 0.908 41 E CB 1.072 30.839 29.700 0.112 0.000 0.963 41 E HN 0.355 nan 8.360 nan 0.000 0.431 42 G N 0.987 109.739 108.800 -0.080 0.000 2.491 42 G HA2 0.198 4.296 3.960 0.230 0.000 0.238 42 G HA3 0.198 4.296 3.960 0.230 0.000 0.238 42 G C -0.021 174.494 174.900 -0.642 0.000 1.277 42 G CA -0.271 44.429 45.100 -0.666 0.000 0.851 42 G HN 0.595 nan 8.290 nan 0.000 0.573 43 F N -0.305 119.029 119.950 -1.027 0.000 2.975 43 F HA 0.577 5.242 4.527 0.230 0.000 0.366 43 F C -0.361 174.992 175.800 -0.745 0.000 1.071 43 F CA -0.717 56.897 58.000 -0.643 0.000 1.102 43 F CB 0.156 39.011 39.000 -0.242 0.000 1.176 43 F HN 0.568 nan 8.300 nan 0.000 0.545 44 V N 0.023 119.016 119.914 -1.535 0.000 3.147 44 V HA 0.371 4.629 4.120 0.230 0.000 0.299 44 V C -1.936 173.806 176.094 -0.587 0.000 1.302 44 V CA -1.149 60.722 62.300 -0.716 0.000 1.015 44 V CB 1.940 33.575 31.823 -0.313 0.000 1.086 44 V HN 0.273 nan 8.190 nan 0.000 0.437 45 W N 5.382 126.700 121.300 0.029 0.000 2.481 45 W HA 0.507 5.305 4.660 0.229 0.000 0.320 45 W C 0.773 177.229 176.519 -0.105 0.000 1.209 45 W CA -0.245 57.164 57.345 0.107 0.000 1.400 45 W CB 0.576 30.118 29.460 0.137 0.000 1.361 45 W HN 0.398 nan 8.180 nan 0.000 0.456 46 R N 3.559 124.120 120.500 0.102 0.000 2.390 46 R HA 0.205 4.684 4.340 0.230 0.000 0.291 46 R C -0.505 175.787 176.300 -0.014 0.000 1.070 46 R CA -0.852 55.213 56.100 -0.059 0.000 1.014 46 R CB 0.871 31.079 30.300 -0.152 0.000 1.007 46 R HN 0.451 nan 8.270 nan 0.000 0.466 47 L N 4.740 125.920 121.223 -0.071 0.000 2.369 47 L HA 0.098 4.576 4.340 0.230 0.000 0.279 47 L C 0.390 177.225 176.870 -0.059 0.000 1.108 47 L CA 0.551 55.357 54.840 -0.057 0.000 0.852 47 L CB 0.801 42.822 42.059 -0.062 0.000 1.169 47 L HN 0.614 nan 8.230 nan 0.000 0.452 48 D N 3.001 123.366 120.400 -0.058 0.000 2.289 48 D HA 0.040 4.818 4.640 0.230 0.000 0.207 48 D C 0.129 176.403 176.300 -0.044 0.000 0.966 48 D CA 0.819 54.779 54.000 -0.066 0.000 0.868 48 D CB 0.164 40.901 40.800 -0.105 0.000 0.943 48 D HN 0.538 nan 8.370 nan 0.000 0.514 49 N N 0.431 119.117 118.700 -0.024 0.000 2.521 49 N HA -0.038 4.840 4.740 0.230 0.000 0.269 49 N C -0.951 174.568 175.510 0.015 0.000 1.079 49 N CA -0.198 52.857 53.050 0.009 0.000 0.980 49 N CB 1.943 40.454 38.487 0.040 0.000 1.667 49 N HN -0.258 nan 8.380 nan 0.000 0.498 50 D N 1.645 122.054 120.400 0.016 0.000 2.349 50 D HA 0.147 4.925 4.640 0.230 0.000 0.224 50 D C 1.139 177.454 176.300 0.025 0.000 1.029 50 D CA 0.915 54.924 54.000 0.015 0.000 0.879 50 D CB -0.318 40.488 40.800 0.010 0.000 0.906 50 D HN 0.874 nan 8.370 nan 0.000 0.528 51 G N 0.781 109.602 108.800 0.036 0.000 2.160 51 G HA2 -0.333 3.765 3.960 0.230 0.000 0.251 51 G HA3 -0.333 3.765 3.960 0.230 0.000 0.251 51 G C 1.116 176.032 174.900 0.026 0.000 1.008 51 G CA 0.509 45.632 45.100 0.038 0.000 0.724 51 G HN 0.308 nan 8.290 nan 0.000 0.514 52 K N -0.190 120.225 120.400 0.024 0.000 2.137 52 K HA 0.123 4.581 4.320 0.230 0.000 0.202 52 K C 1.132 177.742 176.600 0.016 0.000 1.052 52 K CA 0.721 57.018 56.287 0.018 0.000 0.961 52 K CB 0.141 32.652 32.500 0.018 0.000 0.741 52 K HN 0.543 nan 8.250 nan 0.000 0.452 53 E N -0.345 119.868 120.200 0.022 0.000 2.283 53 E HA 0.300 4.788 4.350 0.230 0.000 0.267 53 E C 0.577 177.181 176.600 0.007 0.000 1.045 53 E CA 0.048 56.459 56.400 0.019 0.000 0.884 53 E CB 1.347 31.066 29.700 0.031 0.000 1.106 53 E HN 0.079 nan 8.360 nan 0.000 0.408 54 A N 2.832 125.647 122.820 -0.009 0.000 2.014 54 A HA 0.044 4.502 4.320 0.230 0.000 0.218 54 A C 0.211 177.760 177.584 -0.059 0.000 1.163 54 A CA 0.918 52.934 52.037 -0.036 0.000 0.652 54 A CB -0.009 18.962 19.000 -0.048 0.000 0.808 54 A HN 0.305 nan 8.150 nan 0.000 0.449 55 L N -1.124 120.074 121.223 -0.040 0.000 2.309 55 L HA 0.470 4.948 4.340 0.230 0.000 0.261 55 L C -2.563 174.334 176.870 0.045 0.000 1.021 55 L CA -2.207 52.596 54.840 -0.062 0.000 0.823 55 L CB 1.127 43.110 42.059 -0.126 0.000 1.366 55 L HN -0.058 nan 8.230 nan 0.000 0.423 56 P HA 0.203 nan 4.420 nan 0.000 0.273 56 P C -0.415 177.013 177.300 0.213 0.000 1.250 56 P CA -0.609 62.618 63.100 0.211 0.000 0.793 56 P CB 0.724 32.641 31.700 0.362 0.000 1.011 57 R N 1.143 121.757 120.500 0.190 0.000 2.637 57 R HA 0.133 4.611 4.340 0.230 0.000 0.269 57 R C 0.947 177.381 176.300 0.222 0.000 1.089 57 R CA -0.233 55.971 56.100 0.175 0.000 1.177 57 R CB -0.758 29.619 30.300 0.127 0.000 1.091 57 R HN 0.587 nan 8.270 nan 0.000 0.540 58 N N 0.058 118.876 118.700 0.196 0.000 2.708 58 N HA -0.261 4.617 4.740 0.230 0.000 0.251 58 N C -0.440 175.211 175.510 0.235 0.000 1.123 58 N CA 0.671 53.834 53.050 0.189 0.000 0.739 58 N CB -1.296 37.289 38.487 0.163 0.000 1.113 58 N HN 0.446 nan 8.380 nan 0.000 0.561 59 F N 2.646 122.698 119.950 0.170 0.000 2.541 59 F HA 0.131 4.798 4.527 0.233 0.000 0.378 59 F C 1.083 176.995 175.800 0.187 0.000 1.068 59 F CA -0.066 58.059 58.000 0.209 0.000 1.199 59 F CB 0.434 39.537 39.000 0.172 0.000 1.091 59 F HN 0.103 nan 8.300 nan 0.000 0.555 60 R N 3.342 123.488 120.500 -0.589 0.000 2.643 60 R HA 0.665 5.143 4.340 0.230 0.000 0.269 60 R C -1.667 174.438 176.300 -0.326 0.000 1.037 60 R CA -0.961 54.918 56.100 -0.367 0.000 0.894 60 R CB 1.604 31.845 30.300 -0.098 0.000 1.238 60 R HN 0.509 nan 8.270 nan 0.000 0.459 61 T N 0.511 114.986 114.554 -0.131 0.000 2.907 61 T HA 0.190 4.678 4.350 0.230 0.000 0.292 61 T C 0.903 175.668 174.700 0.108 0.000 1.043 61 T CA -0.519 61.635 62.100 0.090 0.000 1.003 61 T CB 1.760 70.759 68.868 0.217 0.000 1.084 61 T HN 0.698 nan 8.240 nan 0.000 0.483 62 S N 0.306 116.078 115.700 0.120 0.000 2.607 62 S HA 0.122 4.730 4.470 0.230 0.000 0.224 62 S C 1.519 176.179 174.600 0.100 0.000 0.969 62 S CA 0.218 58.453 58.200 0.059 0.000 0.927 62 S CB -0.210 62.974 63.200 -0.028 0.000 0.772 62 S HN 0.731 nan 8.310 nan 0.000 0.533 63 A N 0.558 123.485 122.820 0.178 0.000 2.348 63 A HA 0.333 4.791 4.320 0.230 0.000 0.224 63 A C 0.057 177.714 177.584 0.122 0.000 1.227 63 A CA -0.371 51.771 52.037 0.175 0.000 0.885 63 A CB 0.041 19.197 19.000 0.259 0.000 0.933 63 A HN 0.404 nan 8.150 nan 0.000 0.506 64 D N 0.714 121.174 120.400 0.099 0.000 2.344 64 D HA 0.480 5.258 4.640 0.230 0.000 0.244 64 D C 0.453 176.784 176.300 0.050 0.000 1.134 64 D CA 0.434 54.476 54.000 0.070 0.000 0.930 64 D CB 1.026 41.856 40.800 0.050 0.000 1.175 64 D HN 0.288 nan 8.370 nan 0.000 0.437 65 A N 1.241 124.087 122.820 0.042 0.000 2.371 65 A HA 0.418 4.876 4.320 0.230 0.000 0.257 65 A C 0.095 177.691 177.584 0.020 0.000 1.089 65 A CA -0.505 51.550 52.037 0.030 0.000 0.794 65 A CB 0.124 19.141 19.000 0.029 0.000 1.029 65 A HN 0.521 nan 8.150 nan 0.000 0.488 66 L N 1.983 123.216 121.223 0.016 0.000 2.371 66 L HA 0.485 4.963 4.340 0.230 0.000 0.272 66 L C 0.927 177.799 176.870 0.004 0.000 1.124 66 L CA -0.373 54.472 54.840 0.010 0.000 0.816 66 L CB 0.635 42.707 42.059 0.022 0.000 1.129 66 L HN 1.010 nan 8.230 nan 0.000 0.448 67 R N 2.102 122.594 120.500 -0.013 0.000 2.943 67 R HA 0.838 5.316 4.340 0.230 0.000 0.246 67 R C -0.645 175.649 176.300 -0.010 0.000 1.201 67 R CA -0.915 55.177 56.100 -0.013 0.000 1.056 67 R CB 0.965 31.250 30.300 -0.026 0.000 1.243 67 R HN 0.524 nan 8.270 nan 0.000 0.498 68 A N 1.878 124.697 122.820 -0.001 0.000 2.477 68 A HA 0.318 4.776 4.320 0.230 0.000 0.246 68 A C -1.851 175.741 177.584 0.013 0.000 1.078 68 A CA -1.235 50.812 52.037 0.017 0.000 0.770 68 A CB -0.498 18.512 19.000 0.017 0.000 1.011 68 A HN 0.637 nan 8.150 nan 0.000 0.494 69 P HA 0.137 nan 4.420 nan 0.000 0.272 69 P C -0.484 176.915 177.300 0.165 0.000 1.230 69 P CA -0.161 63.027 63.100 0.147 0.000 0.788 69 P CB 0.528 32.261 31.700 0.054 0.000 0.949 70 E N 0.887 121.297 120.200 0.350 0.000 2.354 70 E HA 0.039 4.527 4.350 0.230 0.000 0.269 70 E C 1.169 177.796 176.600 0.046 0.000 1.036 70 E CA -0.339 56.169 56.400 0.180 0.000 0.876 70 E CB 0.683 30.536 29.700 0.254 0.000 1.009 70 E HN 0.340 nan 8.360 nan 0.000 0.416 71 K N 2.407 122.785 120.400 -0.036 0.000 2.063 71 K HA -0.228 4.230 4.320 0.230 0.000 0.208 71 K C 1.881 178.413 176.600 -0.113 0.000 1.048 71 K CA 1.770 57.999 56.287 -0.096 0.000 0.928 71 K CB -0.130 32.310 32.500 -0.101 0.000 0.713 71 K HN 0.428 nan 8.250 nan 0.000 0.442 72 K N 0.200 120.484 120.400 -0.192 0.000 2.286 72 K HA -0.156 4.302 4.320 0.230 0.000 0.203 72 K C 1.353 177.774 176.600 -0.299 0.000 1.045 72 K CA 1.577 57.710 56.287 -0.256 0.000 0.935 72 K CB -0.331 31.873 32.500 -0.493 0.000 0.737 72 K HN 0.093 nan 8.250 nan 0.000 0.460 73 F N 0.965 120.775 119.950 -0.233 0.000 2.797 73 F HA 0.143 4.796 4.527 0.210 0.000 0.302 73 F C -0.059 175.658 175.800 -0.139 0.000 1.130 73 F CA -0.158 57.598 58.000 -0.407 0.000 1.387 73 F CB -0.338 38.136 39.000 -0.877 0.000 1.107 73 F HN 0.120 nan 8.300 nan 0.000 0.577 74 H N 0.830 119.839 119.070 -0.101 0.000 2.592 74 H HA -0.154 4.537 4.556 0.226 0.000 0.323 74 H C 0.025 175.285 175.328 -0.114 0.000 1.117 74 H CA -0.139 55.863 56.048 -0.076 0.000 1.120 74 H CB -1.652 28.096 29.762 -0.024 0.000 1.561 74 H HN 0.260 nan 8.280 nan 0.000 0.409 75 L N 0.205 121.366 121.223 -0.102 0.000 2.376 75 L HA 0.287 4.765 4.340 0.230 0.000 0.267 75 L C 0.941 177.822 176.870 0.018 0.000 1.035 75 L CA -0.779 53.977 54.840 -0.141 0.000 0.800 75 L CB 0.853 42.620 42.059 -0.487 0.000 1.290 75 L HN 0.100 nan 8.230 nan 0.000 0.462 76 D N 0.321 120.816 120.400 0.158 0.000 2.393 76 D HA 0.258 5.036 4.640 0.230 0.000 0.232 76 D C 0.622 177.053 176.300 0.218 0.000 1.192 76 D CA -0.152 53.942 54.000 0.157 0.000 0.882 76 D CB 1.677 42.554 40.800 0.129 0.000 1.038 76 D HN 0.562 nan 8.370 nan 0.000 0.499 77 A N 3.623 126.518 122.820 0.125 0.000 2.121 77 A HA 0.054 4.512 4.320 0.230 0.000 0.218 77 A C 1.938 179.593 177.584 0.119 0.000 1.154 77 A CA 1.361 53.468 52.037 0.118 0.000 0.679 77 A CB -0.176 18.858 19.000 0.057 0.000 0.795 77 A HN 0.594 nan 8.150 nan 0.000 0.458 78 A N -1.807 121.082 122.820 0.115 0.000 2.123 78 A HA 0.225 4.683 4.320 0.230 0.000 0.214 78 A C 0.823 178.474 177.584 0.111 0.000 1.152 78 A CA -0.070 52.020 52.037 0.088 0.000 0.728 78 A CB -0.417 18.622 19.000 0.065 0.000 0.814 78 A HN 0.510 nan 8.150 nan 0.000 0.464 79 Y N 0.625 120.930 120.300 0.008 0.000 2.526 79 Y HA 0.316 4.971 4.550 0.175 0.000 0.330 79 Y C -0.224 175.651 175.900 -0.040 0.000 1.156 79 Y CA -0.110 57.955 58.100 -0.058 0.000 1.419 79 Y CB 0.598 38.952 38.460 -0.177 0.000 1.250 79 Y HN -0.073 nan 8.280 nan 0.000 0.540 80 V N 9.632 129.148 119.914 -0.663 0.000 2.311 80 V HA 0.288 4.546 4.120 0.230 0.000 0.275 80 V C -2.053 173.551 176.094 -0.817 0.000 1.022 80 V CA -1.858 60.137 62.300 -0.508 0.000 0.830 80 V CB 0.731 32.389 31.823 -0.274 0.000 1.012 80 V HN 0.735 nan 8.190 nan 0.000 0.452 81 P HA 0.137 nan 4.420 nan 0.000 0.272 81 P C 0.023 177.208 177.300 -0.192 0.000 1.223 81 P CA 0.076 62.967 63.100 -0.350 0.000 0.784 81 P CB 0.568 32.260 31.700 -0.013 0.000 0.923 82 S N 1.545 117.184 115.700 -0.102 0.000 2.564 82 S HA 0.116 4.724 4.470 0.230 0.000 0.278 82 S C 0.828 175.418 174.600 -0.017 0.000 1.333 82 S CA -0.256 57.913 58.200 -0.052 0.000 1.048 82 S CB -0.025 63.168 63.200 -0.011 0.000 0.900 82 S HN 0.298 nan 8.310 nan 0.000 0.505 83 R N 1.655 122.145 120.500 -0.016 0.000 2.432 83 R HA 0.163 4.641 4.340 0.230 0.000 0.260 83 R C 0.167 176.470 176.300 0.005 0.000 0.935 83 R CA -0.143 55.958 56.100 0.000 0.000 1.080 83 R CB 0.183 30.482 30.300 -0.002 0.000 1.155 83 R HN 0.736 nan 8.270 nan 0.000 0.531 84 E N 1.290 121.493 120.200 0.005 0.000 2.498 84 E HA 0.080 4.568 4.350 0.230 0.000 0.252 84 E C 0.101 176.706 176.600 0.008 0.000 1.025 84 E CA 0.737 57.141 56.400 0.007 0.000 0.938 84 E CB 0.322 30.028 29.700 0.011 0.000 0.947 84 E HN 0.418 nan 8.360 nan 0.000 0.478 88 A N 0.957 123.650 122.820 -0.213 0.000 2.308 88 A HA 0.281 4.739 4.320 0.230 0.000 0.217 88 A C 1.992 179.173 177.584 -0.672 0.000 1.216 88 A CA 0.016 51.786 52.037 -0.444 0.000 0.864 88 A CB -0.128 18.761 19.000 -0.185 0.000 0.902 88 A HN 0.165 nan 8.150 nan 0.000 0.499 89 L N -1.096 119.867 121.223 -0.433 0.000 2.027 89 L HA -0.117 4.361 4.340 0.230 0.000 0.206 89 L C 0.152 176.802 176.870 -0.368 0.000 1.074 89 L CA 1.060 55.720 54.840 -0.299 0.000 0.745 89 L CB -0.377 41.589 42.059 -0.154 0.000 0.898 89 L HN 0.660 nan 8.230 nan 0.000 0.433 90 H N 0.292 119.143 119.070 -0.364 0.000 2.765 90 H HA -0.123 4.572 4.556 0.231 0.000 0.332 90 H C -0.333 174.129 175.328 -1.444 0.000 1.180 90 H CA 1.124 56.602 56.048 -0.950 0.000 1.142 90 H CB -2.352 27.184 29.762 -0.377 0.000 1.576 90 H HN 0.481 nan 8.280 nan 0.000 0.420 91 I N -2.110 117.816 120.570 -1.073 0.000 2.894 91 I HA 0.799 5.107 4.170 0.230 0.000 0.302 91 I C -0.193 175.866 176.117 -0.096 0.000 1.188 91 I CA -0.754 60.208 61.300 -0.564 0.000 1.014 91 I CB 2.986 40.973 38.000 -0.020 0.000 1.242 91 I HN 0.225 nan 8.210 nan 0.000 0.430 92 S N 2.175 118.040 115.700 0.275 0.000 2.671 92 S HA 1.000 5.608 4.470 0.230 0.000 0.277 92 S C -0.529 174.191 174.600 0.199 0.000 1.165 92 S CA -0.430 57.994 58.200 0.374 0.000 0.822 92 S CB 1.623 65.269 63.200 0.743 0.000 1.150 92 S HN 1.355 nan 8.310 nan 0.000 0.479 93 G N -0.358 108.486 108.800 0.073 0.000 2.692 93 G HA2 0.788 4.886 3.960 0.230 0.000 0.291 93 G HA3 0.788 4.886 3.960 0.230 0.000 0.291 93 G C -0.918 174.103 174.900 0.201 0.000 1.423 93 G CA -0.157 44.947 45.100 0.006 0.000 0.843 93 G HN 1.817 nan 8.290 nan 0.000 0.486 94 S N -1.024 114.849 115.700 0.288 0.000 2.655 94 S HA 0.791 5.399 4.470 0.230 0.000 0.266 94 S C -0.357 174.462 174.600 0.365 0.000 1.149 94 S CA -0.307 58.154 58.200 0.435 0.000 0.818 94 S CB 1.111 64.751 63.200 0.733 0.000 1.130 94 S HN 0.975 nan 8.310 nan 0.000 0.476 95 S N 0.296 116.181 115.700 0.309 0.000 2.647 95 S HA 0.858 5.466 4.470 0.230 0.000 0.284 95 S C 0.682 175.372 174.600 0.151 0.000 1.134 95 S CA -0.215 58.104 58.200 0.197 0.000 1.027 95 S CB 0.410 63.688 63.200 0.131 0.000 1.180 95 S HN 1.305 nan 8.310 nan 0.000 0.521 96 A N 0.454 123.255 122.820 -0.031 0.000 2.466 96 A HA 0.535 4.993 4.320 0.230 0.000 0.238 96 A C -0.446 177.006 177.584 -0.219 0.000 1.074 96 A CA 0.163 52.000 52.037 -0.333 0.000 0.774 96 A CB -0.651 18.199 19.000 -0.251 0.000 1.015 96 A HN 0.606 nan 8.150 nan 0.000 0.498 97 F N -1.254 118.733 119.950 0.062 0.000 2.643 97 F HA 0.726 5.390 4.527 0.229 0.000 0.314 97 F C 0.324 176.213 175.800 0.149 0.000 1.096 97 F CA -0.636 57.407 58.000 0.072 0.000 0.953 97 F CB 0.673 39.690 39.000 0.028 0.000 1.345 97 F HN 0.654 nan 8.300 nan 0.000 0.468 98 T N -2.588 112.197 114.554 0.385 0.000 2.847 98 T HA 0.433 4.921 4.350 0.230 0.000 0.279 98 T C -2.256 172.610 174.700 0.277 0.000 0.984 98 T CA -1.805 60.498 62.100 0.338 0.000 0.988 98 T CB 1.457 70.427 68.868 0.170 0.000 1.040 98 T HN 0.405 nan 8.240 nan 0.000 0.528 99 P HA 0.030 nan 4.420 nan 0.000 0.217 99 P C 1.531 178.782 177.300 -0.082 0.000 1.150 99 P CA 1.273 64.320 63.100 -0.087 0.000 0.832 99 P CB -0.261 31.330 31.700 -0.181 0.000 0.787 100 A N -0.570 122.225 122.820 -0.042 0.000 1.968 100 A HA -0.200 4.258 4.320 0.230 0.000 0.217 100 A C 2.195 179.725 177.584 -0.089 0.000 1.169 100 A CA 1.259 53.256 52.037 -0.067 0.000 0.638 100 A CB -1.096 17.878 19.000 -0.043 0.000 0.812 100 A HN 0.172 nan 8.150 nan 0.000 0.446 101 Q N -0.579 119.191 119.800 -0.049 0.000 2.119 101 Q HA -0.047 4.431 4.340 0.230 0.000 0.201 101 Q C 2.062 177.921 176.000 -0.235 0.000 0.972 101 Q CA 1.093 56.848 55.803 -0.080 0.000 0.847 101 Q CB -0.245 28.524 28.738 0.052 0.000 0.903 101 Q HN 0.648 nan 8.270 nan 0.000 0.433 102 L N 0.775 121.797 121.223 -0.335 0.000 2.017 102 L HA -0.225 4.253 4.340 0.230 0.000 0.208 102 L C 2.248 178.870 176.870 -0.413 0.000 1.073 102 L CA 1.365 55.828 54.840 -0.627 0.000 0.745 102 L CB -0.222 41.438 42.059 -0.664 0.000 0.894 102 L HN 0.227 nan 8.230 nan 0.000 0.432 103 K N -0.012 120.220 120.400 -0.281 0.000 2.063 103 K HA -0.178 4.280 4.320 0.230 0.000 0.208 103 K C 1.743 178.205 176.600 -0.229 0.000 1.048 103 K CA 1.298 57.451 56.287 -0.223 0.000 0.928 103 K CB -0.417 31.984 32.500 -0.165 0.000 0.713 103 K HN 0.439 nan 8.250 nan 0.000 0.442 104 N N 0.679 119.240 118.700 -0.232 0.000 2.188 104 N HA -0.115 4.763 4.740 0.230 0.000 0.184 104 N C 1.939 177.252 175.510 -0.329 0.000 1.018 104 N CA 0.771 53.678 53.050 -0.238 0.000 0.858 104 N CB -0.368 37.994 38.487 -0.209 0.000 0.989 104 N HN -0.050 nan 8.380 nan 0.000 0.426 105 V N 1.558 121.220 119.914 -0.419 0.000 2.307 105 V HA -0.154 4.104 4.120 0.230 0.000 0.245 105 V C 2.460 178.324 176.094 -0.385 0.000 1.045 105 V CA 1.724 63.703 62.300 -0.534 0.000 1.024 105 V CB -0.996 30.458 31.823 -0.615 0.000 0.651 105 V HN 0.272 nan 8.190 nan 0.000 0.449 106 A N 0.070 122.689 122.820 -0.335 0.000 1.940 106 A HA -0.134 4.324 4.320 0.230 0.000 0.219 106 A C 2.394 179.844 177.584 -0.224 0.000 1.176 106 A CA 2.176 54.058 52.037 -0.259 0.000 0.631 106 A CB -0.732 18.134 19.000 -0.223 0.000 0.814 106 A HN 0.575 nan 8.150 nan 0.000 0.446 107 A N -0.657 122.038 122.820 -0.209 0.000 1.930 107 A HA -0.093 4.365 4.320 0.230 0.000 0.217 107 A C 2.107 179.587 177.584 -0.173 0.000 1.175 107 A CA 1.845 53.779 52.037 -0.171 0.000 0.627 107 A CB -0.369 18.542 19.000 -0.148 0.000 0.815 107 A HN 0.521 nan 8.150 nan 0.000 0.443 108 K N -0.304 119.975 120.400 -0.201 0.000 2.026 108 K HA -0.002 4.456 4.320 0.230 0.000 0.208 108 K C 1.796 178.288 176.600 -0.181 0.000 1.048 108 K CA 1.296 57.482 56.287 -0.168 0.000 0.929 108 K CB -0.284 32.091 32.500 -0.210 0.000 0.713 108 K HN 0.483 nan 8.250 nan 0.000 0.439 109 L N 0.365 121.436 121.223 -0.254 0.000 2.141 109 L HA -0.121 4.357 4.340 0.230 0.000 0.209 109 L C 2.538 179.162 176.870 -0.409 0.000 1.094 109 L CA 0.687 55.260 54.840 -0.446 0.000 0.763 109 L CB -0.374 41.353 42.059 -0.555 0.000 0.908 109 L HN 0.150 nan 8.230 nan 0.000 0.437 110 R N 0.733 121.074 120.500 -0.265 0.000 2.120 110 R HA -0.150 4.328 4.340 0.230 0.000 0.234 110 R C 1.925 178.130 176.300 -0.159 0.000 1.123 110 R CA 1.201 57.184 56.100 -0.194 0.000 0.975 110 R CB -0.263 29.949 30.300 -0.147 0.000 0.866 110 R HN 0.528 nan 8.270 nan 0.000 0.446 111 E N 0.069 120.181 120.200 -0.146 0.000 2.338 111 E HA -0.156 4.332 4.350 0.230 0.000 0.197 111 E C 1.389 177.932 176.600 -0.094 0.000 1.007 111 E CA 0.897 57.237 56.400 -0.100 0.000 0.849 111 E CB 0.099 29.753 29.700 -0.077 0.000 0.774 111 E HN 0.331 nan 8.360 nan 0.000 0.506 112 K N -0.241 120.064 120.400 -0.158 0.000 2.354 112 K HA 0.093 4.551 4.320 0.230 0.000 0.194 112 K C 0.632 177.171 176.600 -0.101 0.000 1.038 112 K CA 0.294 56.508 56.287 -0.121 0.000 1.052 112 K CB 1.067 33.451 32.500 -0.193 0.000 0.861 112 K HN -0.123 nan 8.250 nan 0.000 0.535 113 T N -1.731 112.734 114.554 -0.147 0.000 2.802 113 T HA 0.506 4.994 4.350 0.230 0.000 0.311 113 T C -1.316 173.339 174.700 -0.075 0.000 1.405 113 T CA -0.502 61.542 62.100 -0.093 0.000 1.016 113 T CB 1.858 70.694 68.868 -0.054 0.000 1.352 113 T HN -0.054 nan 8.240 nan 0.000 0.498 114 A N 1.242 124.035 122.820 -0.044 0.000 2.508 114 A HA 0.691 5.149 4.320 0.230 0.000 0.257 114 A C 0.953 178.529 177.584 -0.014 0.000 1.226 114 A CA 0.431 52.449 52.037 -0.032 0.000 0.947 114 A CB -0.200 18.787 19.000 -0.022 0.000 1.079 114 A HN 0.994 nan 8.150 nan 0.000 0.531 115 G N 0.572 109.374 108.800 0.005 0.000 2.531 115 G HA2 0.548 4.646 3.960 0.230 0.000 0.313 115 G HA3 0.548 4.646 3.960 0.230 0.000 0.313 115 G C -2.672 172.256 174.900 0.046 0.000 1.238 115 G CA -1.659 43.463 45.100 0.036 0.000 0.994 115 G HN 0.114 nan 8.290 nan 0.000 0.493 116 P HA 0.250 nan 4.420 nan 0.000 0.276 116 P C -0.613 176.744 177.300 0.094 0.000 1.230 116 P CA 0.089 63.193 63.100 0.007 0.000 0.776 116 P CB 1.298 32.970 31.700 -0.047 0.000 0.888 117 I N 3.826 124.404 120.570 0.013 0.000 2.321 117 I HA 0.237 4.545 4.170 0.230 0.000 0.291 117 I C -0.032 176.132 176.117 0.079 0.000 0.998 117 I CA -0.840 60.546 61.300 0.144 0.000 1.227 117 I CB 0.450 38.467 38.000 0.029 0.000 1.368 117 I HN 0.268 nan 8.210 nan 0.000 0.466 118 Y N 3.412 123.846 120.300 0.222 0.000 2.342 118 Y HA 0.257 4.945 4.550 0.230 0.000 0.334 118 Y C 0.212 176.252 175.900 0.233 0.000 1.067 118 Y CA -0.981 57.249 58.100 0.216 0.000 1.128 118 Y CB 0.936 39.540 38.460 0.239 0.000 1.200 118 Y HN 0.456 nan 8.280 nan 0.000 0.464 119 D N 2.582 123.207 120.400 0.374 0.000 2.428 119 D HA 0.263 5.041 4.640 0.230 0.000 0.221 119 D C -1.216 175.261 176.300 0.294 0.000 1.123 119 D CA -0.248 53.994 54.000 0.404 0.000 0.869 119 D CB 0.601 41.657 40.800 0.426 0.000 1.032 119 D HN 0.238 nan 8.370 nan 0.000 0.506 120 V N 4.639 124.663 119.914 0.182 0.000 2.304 120 V HA 0.143 4.401 4.120 0.230 0.000 0.262 120 V C 0.365 176.405 176.094 -0.091 0.000 1.061 120 V CA -0.839 61.433 62.300 -0.048 0.000 0.872 120 V CB 0.810 32.469 31.823 -0.273 0.000 1.077 120 V HN 0.515 nan 8.190 nan 0.000 0.480 121 D N 4.871 125.147 120.400 -0.207 0.000 2.352 121 D HA 0.179 4.957 4.640 0.230 0.000 0.245 121 D C 0.660 176.724 176.300 -0.392 0.000 1.224 121 D CA -0.059 53.745 54.000 -0.326 0.000 0.879 121 D CB 1.190 41.991 40.800 0.002 0.000 1.057 121 D HN 0.485 nan 8.370 nan 0.000 0.491 122 L N 3.623 124.565 121.223 -0.469 0.000 2.653 122 L HA 0.200 4.678 4.340 0.230 0.000 0.232 122 L C 0.869 177.570 176.870 -0.282 0.000 1.169 122 L CA -0.069 54.531 54.840 -0.399 0.000 0.951 122 L CB -0.081 41.731 42.059 -0.412 0.000 1.181 122 L HN 0.029 nan 8.230 nan 0.000 0.460 123 R N 0.406 120.767 120.500 -0.232 0.000 2.221 123 R HA 0.110 4.588 4.340 0.230 0.000 0.327 123 R C 0.793 177.078 176.300 -0.024 0.000 1.033 123 R CA -0.166 55.851 56.100 -0.139 0.000 0.887 123 R CB 1.279 31.435 30.300 -0.240 0.000 1.057 123 R HN 0.131 nan 8.270 nan 0.000 0.455 124 Q N 2.339 122.112 119.800 -0.045 0.000 2.187 124 Q HA -0.082 4.396 4.340 0.230 0.000 0.199 124 Q C 0.212 176.236 176.000 0.038 0.000 0.957 124 Q CA 0.783 56.572 55.803 -0.023 0.000 0.857 124 Q CB 0.420 29.120 28.738 -0.062 0.000 0.929 124 Q HN 0.577 nan 8.270 nan 0.000 0.453 125 E N 1.082 121.318 120.200 0.059 0.000 2.413 125 E HA 0.029 4.517 4.350 0.230 0.000 0.263 125 E C -0.829 175.906 176.600 0.226 0.000 1.015 125 E CA 0.117 56.583 56.400 0.110 0.000 0.916 125 E CB 0.760 30.510 29.700 0.082 0.000 0.947 125 E HN -0.039 nan 8.360 nan 0.000 0.440 126 S N 3.354 119.173 115.700 0.199 0.000 2.510 126 S HA 0.161 4.769 4.470 0.230 0.000 0.279 126 S C 0.111 174.900 174.600 0.315 0.000 1.284 126 S CA -0.394 57.922 58.200 0.194 0.000 1.059 126 S CB -0.091 63.199 63.200 0.149 0.000 0.901 126 S HN 0.651 nan 8.310 nan 0.000 0.491 127 H N 0.061 119.220 119.070 0.149 0.000 2.990 127 H HA 0.858 5.553 4.556 0.231 0.000 0.343 127 H C -0.024 175.332 175.328 0.047 0.000 1.270 127 H CA -0.905 55.219 56.048 0.127 0.000 1.118 127 H CB 1.267 31.054 29.762 0.041 0.000 1.861 127 H HN 0.750 nan 8.280 nan 0.000 0.544 128 G N -0.312 108.458 108.800 -0.049 0.000 2.393 128 G HA2 0.362 4.460 3.960 0.230 0.000 0.264 128 G HA3 0.362 4.460 3.960 0.230 0.000 0.264 128 G C -2.357 172.247 174.900 -0.493 0.000 1.221 128 G CA -0.891 44.114 45.100 -0.159 0.000 0.912 128 G HN 0.490 nan 8.290 nan 0.000 0.483 129 Y N -0.714 119.539 120.300 -0.078 0.000 2.373 129 Y HA 0.687 5.375 4.550 0.230 0.000 0.336 129 Y C -0.662 175.141 175.900 -0.162 0.000 0.979 129 Y CA -0.828 57.216 58.100 -0.093 0.000 1.080 129 Y CB 2.356 40.789 38.460 -0.044 0.000 1.190 129 Y HN 0.330 nan 8.280 nan 0.000 0.446 130 L N 4.371 125.525 121.223 -0.114 0.000 2.319 130 L HA 0.404 4.882 4.340 0.230 0.000 0.281 130 L C -0.220 176.598 176.870 -0.085 0.000 1.005 130 L CA -0.640 54.093 54.840 -0.178 0.000 0.828 130 L CB 0.876 42.721 42.059 -0.357 0.000 1.227 130 L HN 0.683 nan 8.230 nan 0.000 0.415 131 D N 3.801 124.166 120.400 -0.058 0.000 2.751 131 D HA -0.209 4.569 4.640 0.230 0.000 0.233 131 D C 1.289 177.591 176.300 0.003 0.000 1.149 131 D CA 1.464 55.446 54.000 -0.030 0.000 0.682 131 D CB -0.847 39.933 40.800 -0.034 0.000 1.068 131 D HN 1.068 nan 8.370 nan 0.000 0.429 132 G N -1.001 107.824 108.800 0.042 0.000 2.184 132 G HA2 -0.348 3.750 3.960 0.230 0.000 0.264 132 G HA3 -0.348 3.750 3.960 0.230 0.000 0.264 132 G C 0.429 175.431 174.900 0.170 0.000 0.975 132 G CA 0.304 45.459 45.100 0.092 0.000 0.642 132 G HN 0.545 nan 8.290 nan 0.000 0.536 133 I N 3.369 123.993 120.570 0.091 0.000 2.325 133 I HA 0.295 4.603 4.170 0.230 0.000 0.291 133 I C -1.704 174.388 176.117 -0.040 0.000 1.019 133 I CA -2.306 59.018 61.300 0.040 0.000 1.302 133 I CB 1.418 39.399 38.000 -0.031 0.000 1.401 133 I HN -0.085 nan 8.210 nan 0.000 0.485 134 P HA 0.133 nan 4.420 nan 0.000 0.276 134 P C -0.724 176.431 177.300 -0.241 0.000 1.264 134 P CA 0.008 62.866 63.100 -0.404 0.000 0.769 134 P CB 1.065 32.606 31.700 -0.265 0.000 0.840 135 V N 1.000 120.771 119.914 -0.238 0.000 3.102 135 V HA 0.916 5.174 4.120 0.230 0.000 0.312 135 V C -0.444 175.760 176.094 0.183 0.000 1.135 135 V CA -1.139 61.156 62.300 -0.009 0.000 1.022 135 V CB 1.960 33.778 31.823 -0.007 0.000 1.056 135 V HN 0.643 nan 8.190 nan 0.000 0.436 136 S N 0.724 116.638 115.700 0.356 0.000 2.546 136 S HA 0.505 5.113 4.470 0.230 0.000 0.274 136 S C -1.069 173.780 174.600 0.416 0.000 1.121 136 S CA -0.532 57.913 58.200 0.408 0.000 0.887 136 S CB 1.862 65.190 63.200 0.213 0.000 1.094 136 S HN 1.289 nan 8.310 nan 0.000 0.474 137 W N 4.284 125.582 121.300 -0.004 0.000 2.481 137 W HA 0.336 5.134 4.660 0.230 0.000 0.320 137 W C -1.563 174.839 176.519 -0.195 0.000 1.209 137 W CA -0.535 56.573 57.345 -0.394 0.000 1.400 137 W CB 0.320 29.444 29.460 -0.560 0.000 1.361 137 W HN 0.834 nan 8.180 nan 0.000 0.456 138 Y N 5.905 125.770 120.300 -0.725 0.000 2.328 138 Y HA 0.542 5.230 4.550 0.229 0.000 0.337 138 Y C 0.166 175.510 175.900 -0.926 0.000 1.008 138 Y CA -0.074 57.633 58.100 -0.655 0.000 1.129 138 Y CB 0.978 39.128 38.460 -0.516 0.000 1.185 138 Y HN 0.380 nan 8.280 nan 0.000 0.476 139 G N 4.496 112.671 108.800 -1.042 0.000 2.511 139 G HA2 0.317 4.415 3.960 0.230 0.000 0.318 139 G HA3 0.317 4.415 3.960 0.230 0.000 0.318 139 G C -1.260 173.214 174.900 -0.711 0.000 1.210 139 G CA -0.978 43.762 45.100 -0.600 0.000 0.969 139 G HN 0.688 nan 8.290 nan 0.000 0.484 140 E N 0.178 120.314 120.200 -0.107 0.000 2.568 140 E HA 0.007 4.495 4.350 0.230 0.000 0.262 140 E C 0.331 176.764 176.600 -0.279 0.000 0.961 140 E CA 0.520 56.878 56.400 -0.071 0.000 0.945 140 E CB 0.468 30.228 29.700 0.100 0.000 0.924 140 E HN 0.571 nan 8.360 nan 0.000 0.467 141 R N 1.941 122.230 120.500 -0.351 0.000 4.000 141 R HA -0.259 4.219 4.340 0.230 0.000 0.362 141 R C -0.119 175.929 176.300 -0.420 0.000 1.183 141 R CA 0.871 56.604 56.100 -0.610 0.000 1.011 141 R CB -1.456 27.867 30.300 -1.629 0.000 1.501 141 R HN 0.864 nan 8.270 nan 0.000 0.553 142 D N -2.015 118.119 120.400 -0.442 0.000 2.800 142 D HA -0.179 4.599 4.640 0.230 0.000 0.232 142 D C -0.561 175.739 176.300 -0.001 0.000 1.137 142 D CA 1.419 55.242 54.000 -0.294 0.000 0.718 142 D CB -0.750 40.091 40.800 0.069 0.000 1.084 142 D HN 0.506 nan 8.370 nan 0.000 0.432 143 W N -0.064 121.057 121.300 -0.300 0.000 2.764 143 W HA 0.704 5.501 4.660 0.229 0.000 0.427 143 W C 1.683 178.109 176.519 -0.155 0.000 0.896 143 W CA -0.154 57.032 57.345 -0.266 0.000 2.307 143 W CB -0.773 28.378 29.460 -0.515 0.000 1.192 143 W HN 0.275 nan 8.180 nan 0.000 0.731 144 A N 0.585 123.422 122.820 0.027 0.000 2.070 144 A HA -0.166 4.293 4.320 0.230 0.000 0.220 144 A C 1.603 179.229 177.584 0.069 0.000 1.159 144 A CA 1.498 53.553 52.037 0.029 0.000 0.656 144 A CB -0.092 18.872 19.000 -0.060 0.000 0.800 144 A HN 0.128 nan 8.150 nan 0.000 0.453 145 N N -0.622 118.102 118.700 0.040 0.000 2.234 145 N HA 0.174 5.052 4.740 0.230 0.000 0.227 145 N C -0.325 175.164 175.510 -0.036 0.000 1.151 145 N CA -0.334 52.727 53.050 0.019 0.000 0.865 145 N CB 0.191 38.689 38.487 0.018 0.000 1.066 145 N HN 0.384 nan 8.380 nan 0.000 0.515 146 L N 0.674 121.854 121.223 -0.072 0.000 2.578 146 L HA 0.182 4.660 4.340 0.230 0.000 0.279 146 L C 1.361 178.160 176.870 -0.118 0.000 1.227 146 L CA 1.195 55.917 54.840 -0.196 0.000 0.900 146 L CB 0.041 41.915 42.059 -0.309 0.000 1.144 146 L HN 0.483 nan 8.230 nan 0.000 0.496 147 G N 2.550 111.267 108.800 -0.139 0.000 2.184 147 G HA2 -0.286 3.812 3.960 0.230 0.000 0.264 147 G HA3 -0.286 3.812 3.960 0.230 0.000 0.264 147 G C 0.471 175.350 174.900 -0.036 0.000 0.975 147 G CA 0.483 45.537 45.100 -0.076 0.000 0.642 147 G HN 0.617 nan 8.290 nan 0.000 0.536 148 K N 1.092 121.472 120.400 -0.034 0.000 2.118 148 K HA 0.542 5.000 4.320 0.230 0.000 0.267 148 K C 1.072 177.669 176.600 -0.005 0.000 0.991 148 K CA 0.164 56.447 56.287 -0.007 0.000 0.916 148 K CB 1.241 33.740 32.500 -0.001 0.000 1.041 148 K HN 0.414 nan 8.250 nan 0.000 0.455 149 S N 0.482 116.194 115.700 0.021 0.000 2.608 149 S HA -0.052 4.556 4.470 0.230 0.000 0.261 149 S C 1.233 175.850 174.600 0.030 0.000 1.314 149 S CA -0.354 57.865 58.200 0.032 0.000 0.992 149 S CB 1.303 64.541 63.200 0.065 0.000 0.935 149 S HN 0.769 nan 8.310 nan 0.000 0.564 150 Q N -0.069 119.746 119.800 0.026 0.000 2.124 150 Q HA -0.240 4.238 4.340 0.230 0.000 0.202 150 Q C 1.978 177.996 176.000 0.029 0.000 0.977 150 Q CA 2.063 57.868 55.803 0.003 0.000 0.850 150 Q CB -0.432 28.293 28.738 -0.021 0.000 0.901 150 Q HN 0.989 nan 8.270 nan 0.000 0.429 151 H N 0.219 119.275 119.070 -0.023 0.000 2.319 151 H HA -0.130 4.564 4.556 0.230 0.000 0.299 151 H C 1.543 176.861 175.328 -0.016 0.000 1.092 151 H CA 2.344 58.381 56.048 -0.017 0.000 1.302 151 H CB 0.134 29.894 29.762 -0.004 0.000 1.373 151 H HN 0.399 nan 8.280 nan 0.000 0.497 152 E N -0.277 119.922 120.200 -0.001 0.000 2.107 152 E HA -0.080 4.408 4.350 0.230 0.000 0.191 152 E C 2.397 178.957 176.600 -0.066 0.000 0.982 152 E CA 0.637 57.007 56.400 -0.051 0.000 0.809 152 E CB -0.094 29.624 29.700 0.031 0.000 0.756 152 E HN 0.606 nan 8.360 nan 0.000 0.459 153 A N 1.485 124.279 122.820 -0.043 0.000 1.877 153 A HA -0.143 4.316 4.320 0.230 0.000 0.216 153 A C 2.193 179.737 177.584 -0.066 0.000 1.186 153 A CA 1.018 53.033 52.037 -0.036 0.000 0.620 153 A CB -0.568 18.417 19.000 -0.025 0.000 0.822 153 A HN 0.125 nan 8.150 nan 0.000 0.443 154 L N -1.032 120.133 121.223 -0.097 0.000 2.156 154 L HA -0.116 4.362 4.340 0.230 0.000 0.208 154 L C 2.970 179.723 176.870 -0.195 0.000 1.095 154 L CA 1.036 55.803 54.840 -0.121 0.000 0.770 154 L CB -0.779 41.220 42.059 -0.100 0.000 0.914 154 L HN 0.454 nan 8.230 nan 0.000 0.439 155 A N -0.125 122.539 122.820 -0.259 0.000 1.968 155 A HA -0.231 4.227 4.320 0.230 0.000 0.217 155 A C 2.147 179.505 177.584 -0.376 0.000 1.169 155 A CA 1.583 53.394 52.037 -0.377 0.000 0.638 155 A CB -0.481 18.317 19.000 -0.337 0.000 0.812 155 A HN 0.457 nan 8.150 nan 0.000 0.446 156 D N -0.252 120.057 120.400 -0.151 0.000 2.117 156 D HA -0.221 4.558 4.640 0.230 0.000 0.197 156 D C 1.839 178.092 176.300 -0.077 0.000 0.987 156 D CA 1.601 55.572 54.000 -0.048 0.000 0.829 156 D CB -0.131 40.666 40.800 -0.005 0.000 0.961 156 D HN 0.664 nan 8.370 nan 0.000 0.460 157 E N 0.265 120.411 120.200 -0.090 0.000 2.031 157 E HA -0.194 4.294 4.350 0.230 0.000 0.193 157 E C 2.432 178.985 176.600 -0.077 0.000 0.994 157 E CA 0.750 57.117 56.400 -0.055 0.000 0.800 157 E CB 0.063 29.719 29.700 -0.072 0.000 0.752 157 E HN 0.194 nan 8.360 nan 0.000 0.447 158 R N -0.631 119.761 120.500 -0.181 0.000 2.105 158 R HA -0.135 4.343 4.340 0.230 0.000 0.239 158 R C 2.420 178.660 176.300 -0.101 0.000 1.135 158 R CA 1.480 57.472 56.100 -0.179 0.000 0.967 158 R CB -0.319 29.817 30.300 -0.273 0.000 0.861 158 R HN 0.406 nan 8.270 nan 0.000 0.442 159 H N 0.170 119.240 119.070 -0.000 0.000 2.363 159 H HA 0.038 4.732 4.556 0.230 0.000 0.301 159 H C 2.129 177.470 175.328 0.023 0.000 1.074 159 H CA 0.986 57.046 56.048 0.021 0.000 1.354 159 H CB -0.044 29.711 29.762 -0.012 0.000 1.397 159 H HN 0.162 nan 8.280 nan 0.000 0.516 160 R N -0.047 120.508 120.500 0.093 0.000 2.081 160 R HA -0.092 4.387 4.340 0.230 0.000 0.235 160 R C 2.206 178.599 176.300 0.156 0.000 1.131 160 R CA 0.709 56.834 56.100 0.042 0.000 0.960 160 R CB -0.256 29.994 30.300 -0.082 0.000 0.856 160 R HN 0.097 nan 8.270 nan 0.000 0.436 161 L N 0.173 121.480 121.223 0.140 0.000 1.994 161 L HA -0.189 4.289 4.340 0.230 0.000 0.208 161 L C 2.418 179.305 176.870 0.029 0.000 1.071 161 L CA 1.963 56.836 54.840 0.054 0.000 0.745 161 L CB -1.178 40.894 42.059 0.021 0.000 0.892 161 L HN 0.219 nan 8.230 nan 0.000 0.431 162 H N -0.407 118.659 119.070 -0.007 0.000 2.352 162 H HA -0.091 4.603 4.556 0.230 0.000 0.299 162 H C 1.965 177.287 175.328 -0.012 0.000 1.097 162 H CA 1.634 57.673 56.048 -0.014 0.000 1.311 162 H CB 0.031 29.803 29.762 0.018 0.000 1.377 162 H HN 0.297 nan 8.280 nan 0.000 0.504 163 A N 0.244 122.994 122.820 -0.116 0.000 2.125 163 A HA 0.066 4.524 4.320 0.230 0.000 0.219 163 A C 2.427 179.942 177.584 -0.115 0.000 1.156 163 A CA 1.233 53.185 52.037 -0.141 0.000 0.671 163 A CB -0.931 18.052 19.000 -0.027 0.000 0.794 163 A HN 0.612 nan 8.150 nan 0.000 0.459 164 A N -0.963 121.801 122.820 -0.093 0.000 2.072 164 A HA 0.325 4.783 4.320 0.230 0.000 0.216 164 A C 0.934 178.433 177.584 -0.141 0.000 1.156 164 A CA 0.051 52.041 52.037 -0.079 0.000 0.701 164 A CB -0.381 18.546 19.000 -0.122 0.000 0.816 164 A HN 0.524 nan 8.150 nan 0.000 0.458 165 L N 0.905 121.990 121.223 -0.231 0.000 2.559 165 L HA 0.085 4.563 4.340 0.230 0.000 0.274 165 L C 0.406 177.125 176.870 -0.252 0.000 1.205 165 L CA 1.037 55.675 54.840 -0.337 0.000 0.907 165 L CB -0.784 41.010 42.059 -0.441 0.000 1.153 165 L HN 0.566 nan 8.230 nan 0.000 0.490 166 H N 2.339 121.372 119.070 -0.062 0.000 3.080 166 H HA -0.135 4.559 4.556 0.230 0.000 0.254 166 H C -0.285 175.025 175.328 -0.030 0.000 1.179 166 H CA 0.935 56.958 56.048 -0.041 0.000 1.144 166 H CB -1.164 28.575 29.762 -0.040 0.000 1.261 166 H HN 0.549 nan 8.280 nan 0.000 0.333 167 K N 0.591 121.024 120.400 0.055 0.000 2.281 167 K HA 0.521 4.979 4.320 0.230 0.000 0.242 167 K C 0.467 177.098 176.600 0.051 0.000 0.971 167 K CA -0.622 55.694 56.287 0.048 0.000 0.834 167 K CB 1.642 34.162 32.500 0.033 0.000 1.181 167 K HN -0.080 nan 8.250 nan 0.000 0.435 168 T N 1.308 115.901 114.554 0.066 0.000 2.869 168 T HA 0.371 4.860 4.350 0.230 0.000 0.295 168 T C 0.059 174.830 174.700 0.118 0.000 0.987 168 T CA -0.588 61.560 62.100 0.080 0.000 1.109 168 T CB 0.565 69.480 68.868 0.079 0.000 0.932 168 T HN 0.431 nan 8.240 nan 0.000 0.518 169 V N 1.276 121.271 119.914 0.134 0.000 3.078 169 V HA 0.713 4.971 4.120 0.230 0.000 0.311 169 V C -1.671 174.586 176.094 0.272 0.000 1.138 169 V CA -1.321 61.110 62.300 0.217 0.000 1.007 169 V CB 1.932 33.844 31.823 0.149 0.000 1.045 169 V HN 0.712 nan 8.190 nan 0.000 0.432 170 Y N 3.423 123.858 120.300 0.225 0.000 2.334 170 Y HA 0.790 5.478 4.550 0.230 0.000 0.336 170 Y C -0.654 175.387 175.900 0.234 0.000 0.960 170 Y CA -1.783 56.430 58.100 0.188 0.000 1.164 170 Y CB 1.196 39.760 38.460 0.173 0.000 1.155 170 Y HN 0.711 nan 8.280 nan 0.000 0.478 171 I N 6.292 126.747 120.570 -0.191 0.000 2.378 171 I HA 0.761 5.069 4.170 0.230 0.000 0.291 171 I C -0.485 175.396 176.117 -0.392 0.000 0.992 171 I CA -0.725 60.453 61.300 -0.203 0.000 1.154 171 I CB 1.332 39.286 38.000 -0.076 0.000 1.315 171 I HN 0.770 nan 8.210 nan 0.000 0.448 172 A N 8.379 130.961 122.820 -0.397 0.000 2.572 172 A HA 0.886 5.344 4.320 0.230 0.000 0.295 172 A C -2.908 174.571 177.584 -0.174 0.000 1.072 172 A CA -1.408 50.441 52.037 -0.313 0.000 0.691 172 A CB 2.035 20.749 19.000 -0.477 0.000 1.291 172 A HN 0.400 nan 8.150 nan 0.000 0.404 173 P HA 0.485 nan 4.420 nan 0.000 0.279 173 P C -0.898 176.341 177.300 -0.101 0.000 1.252 173 P CA -0.273 62.770 63.100 -0.094 0.000 0.811 173 P CB 0.895 32.563 31.700 -0.053 0.000 1.035 174 L N 1.361 122.502 121.223 -0.137 0.000 2.312 174 L HA 0.473 4.951 4.340 0.230 0.000 0.281 174 L C 1.496 178.323 176.870 -0.073 0.000 1.070 174 L CA -0.212 54.549 54.840 -0.133 0.000 0.805 174 L CB 0.986 42.898 42.059 -0.245 0.000 1.174 174 L HN 0.533 nan 8.230 nan 0.000 0.434 175 G N 1.989 110.765 108.800 -0.040 0.000 3.182 175 G HA2 0.260 4.358 3.960 0.230 0.000 0.167 175 G HA3 0.260 4.358 3.960 0.230 0.000 0.167 175 G C -0.604 174.253 174.900 -0.072 0.000 1.537 175 G CA -0.298 44.776 45.100 -0.044 0.000 1.046 175 G HN 0.381 nan 8.290 nan 0.000 0.580 176 K N -0.844 119.473 120.400 -0.138 0.000 2.098 176 K HA 0.432 4.890 4.320 0.230 0.000 0.257 176 K C 0.149 176.594 176.600 -0.257 0.000 0.999 176 K CA -0.312 55.807 56.287 -0.279 0.000 0.924 176 K CB 0.320 32.516 32.500 -0.506 0.000 1.028 176 K HN 0.553 nan 8.250 nan 0.000 0.466 177 H N 0.919 120.015 119.070 0.043 0.000 3.237 177 H HA -0.151 4.543 4.556 0.230 0.000 0.231 177 H C -0.470 174.901 175.328 0.072 0.000 1.148 177 H CA 1.017 57.096 56.048 0.051 0.000 1.155 177 H CB -1.340 28.444 29.762 0.036 0.000 1.210 177 H HN 0.670 nan 8.280 nan 0.000 0.317 178 K N -1.363 119.111 120.400 0.123 0.000 3.117 178 K HA -0.130 4.328 4.320 0.230 0.000 0.269 178 K C -0.104 176.584 176.600 0.145 0.000 1.098 178 K CA 0.877 57.228 56.287 0.108 0.000 0.785 178 K CB -1.517 31.101 32.500 0.197 0.000 1.242 178 K HN 0.530 nan 8.250 nan 0.000 0.491 179 L N -0.381 120.917 121.223 0.126 0.000 2.319 179 L HA 0.545 5.023 4.340 0.230 0.000 0.267 179 L C -1.981 174.957 176.870 0.113 0.000 1.011 179 L CA -2.736 52.204 54.840 0.166 0.000 0.818 179 L CB 1.630 43.776 42.059 0.145 0.000 1.316 179 L HN -0.226 nan 8.230 nan 0.000 0.432 180 P HA 0.008 nan 4.420 nan 0.000 0.265 180 P C -1.203 176.181 177.300 0.140 0.000 1.187 180 P CA 0.239 63.428 63.100 0.149 0.000 0.766 180 P CB 0.403 32.285 31.700 0.303 0.000 0.820 181 E N 1.928 122.195 120.200 0.112 0.000 2.317 181 E HA 0.448 4.936 4.350 0.230 0.000 0.270 181 E C 0.240 176.904 176.600 0.106 0.000 0.899 181 E CA -0.301 56.157 56.400 0.096 0.000 0.814 181 E CB 0.575 30.302 29.700 0.044 0.000 1.296 181 E HN 0.637 nan 8.360 nan 0.000 0.404 182 G N 2.895 111.782 108.800 0.145 0.000 2.509 182 G HA2 0.054 4.152 3.960 0.230 0.000 0.259 182 G HA3 0.054 4.152 3.960 0.230 0.000 0.259 182 G C 0.626 175.657 174.900 0.218 0.000 1.169 182 G CA -0.167 45.018 45.100 0.143 0.000 0.953 182 G HN 1.674 nan 8.290 nan 0.000 0.563 183 G N -0.976 107.902 108.800 0.129 0.000 2.472 183 G HA2 0.554 4.652 3.960 0.230 0.000 0.205 183 G HA3 0.554 4.652 3.960 0.230 0.000 0.205 183 G C -0.313 174.668 174.900 0.136 0.000 1.270 183 G CA 1.059 46.215 45.100 0.094 0.000 0.974 183 G HN 2.656 nan 8.290 nan 0.000 0.542 184 E N -2.579 117.705 120.200 0.140 0.000 2.430 184 E HA 0.666 5.154 4.350 0.230 0.000 0.279 184 E C -1.515 175.205 176.600 0.200 0.000 1.003 184 E CA -0.745 55.741 56.400 0.143 0.000 0.801 184 E CB 2.242 31.985 29.700 0.071 0.000 1.313 184 E HN 1.807 nan 8.360 nan 0.000 0.459 185 V N 1.106 121.119 119.914 0.166 0.000 2.638 185 V HA 0.778 5.036 4.120 0.230 0.000 0.306 185 V C -1.647 174.505 176.094 0.097 0.000 1.052 185 V CA -0.333 62.068 62.300 0.169 0.000 0.885 185 V CB 1.373 33.301 31.823 0.176 0.000 0.999 185 V HN 0.819 nan 8.190 nan 0.000 0.424 186 R N 4.712 125.259 120.500 0.078 0.000 2.799 186 R HA 0.666 5.144 4.340 0.230 0.000 0.270 186 R C -1.024 175.302 176.300 0.043 0.000 1.010 186 R CA -0.996 55.133 56.100 0.047 0.000 0.916 186 R CB 1.967 32.282 30.300 0.023 0.000 1.228 186 R HN 0.632 nan 8.270 nan 0.000 0.469 187 R N 0.866 121.388 120.500 0.037 0.000 2.265 187 R HA 0.338 4.816 4.340 0.230 0.000 0.319 187 R C -0.613 175.702 176.300 0.025 0.000 1.006 187 R CA -0.617 55.507 56.100 0.040 0.000 0.880 187 R CB 1.634 31.963 30.300 0.048 0.000 1.077 187 R HN 0.304 nan 8.270 nan 0.000 0.454 188 V N 4.484 124.398 119.914 0.001 0.000 2.530 188 V HA 0.022 4.280 4.120 0.230 0.000 0.282 188 V C 0.766 176.837 176.094 -0.038 0.000 1.048 188 V CA 0.058 62.331 62.300 -0.043 0.000 0.997 188 V CB 1.518 33.275 31.823 -0.110 0.000 0.987 188 V HN 0.777 nan 8.190 nan 0.000 0.477 189 Q N 2.881 122.660 119.800 -0.034 0.000 2.246 189 Q HA 0.273 4.751 4.340 0.230 0.000 0.222 189 Q C 0.327 176.282 176.000 -0.076 0.000 0.851 189 Q CA 0.158 55.952 55.803 -0.015 0.000 0.945 189 Q CB 1.097 29.863 28.738 0.046 0.000 1.122 189 Q HN 0.739 nan 8.270 nan 0.000 0.508 190 K N 0.158 120.503 120.400 -0.092 0.000 2.525 190 K HA 0.497 4.955 4.320 0.230 0.000 0.254 190 K C -1.675 174.869 176.600 -0.093 0.000 0.934 190 K CA -0.387 55.849 56.287 -0.084 0.000 0.802 190 K CB 2.243 34.714 32.500 -0.047 0.000 1.295 190 K HN -0.214 nan 8.250 nan 0.000 0.433 191 V N 3.763 123.626 119.914 -0.085 0.000 2.638 191 V HA 0.448 4.706 4.120 0.230 0.000 0.306 191 V C -1.009 175.066 176.094 -0.031 0.000 1.052 191 V CA -0.682 61.574 62.300 -0.072 0.000 0.885 191 V CB 1.859 33.630 31.823 -0.087 0.000 0.999 191 V HN 0.828 nan 8.190 nan 0.000 0.424 192 Q N 1.189 120.994 119.800 0.008 0.000 2.421 192 Q HA 0.573 5.051 4.340 0.230 0.000 0.280 192 Q C -0.788 175.262 176.000 0.083 0.000 1.085 192 Q CA -0.630 55.186 55.803 0.021 0.000 0.807 192 Q CB 2.786 31.519 28.738 -0.009 0.000 1.405 192 Q HN 0.692 nan 8.270 nan 0.000 0.419 193 T N 0.253 114.818 114.554 0.018 0.000 2.927 193 T HA 0.079 4.567 4.350 0.230 0.000 0.281 193 T C 0.878 175.600 174.700 0.036 0.000 0.998 193 T CA -0.327 61.773 62.100 -0.000 0.000 1.019 193 T CB 1.040 69.856 68.868 -0.087 0.000 1.061 193 T HN 0.537 nan 8.240 nan 0.000 0.518 194 E N 1.064 121.295 120.200 0.051 0.000 2.072 194 E HA -0.148 4.340 4.350 0.230 0.000 0.191 194 E C 1.965 178.419 176.600 -0.243 0.000 0.985 194 E CA 1.241 57.735 56.400 0.157 0.000 0.801 194 E CB 0.028 29.945 29.700 0.361 0.000 0.750 194 E HN 0.707 nan 8.360 nan 0.000 0.452 195 Q N 0.767 120.154 119.800 -0.688 0.000 2.077 195 Q HA -0.216 4.262 4.340 0.230 0.000 0.206 195 Q C 1.821 177.607 176.000 -0.356 0.000 0.989 195 Q CA 2.021 57.264 55.803 -0.934 0.000 0.853 195 Q CB 0.036 28.309 28.738 -0.774 0.000 0.907 195 Q HN 0.274 nan 8.270 nan 0.000 0.418 196 E N -0.627 119.435 120.200 -0.231 0.000 2.077 196 E HA -0.169 4.319 4.350 0.230 0.000 0.193 196 E C 2.088 178.593 176.600 -0.158 0.000 0.989 196 E CA 1.467 57.774 56.400 -0.154 0.000 0.800 196 E CB 0.022 29.649 29.700 -0.121 0.000 0.746 196 E HN 0.206 nan 8.360 nan 0.000 0.452 197 V N 1.303 121.102 119.914 -0.192 0.000 2.407 197 V HA -0.271 3.987 4.120 0.230 0.000 0.248 197 V C 2.257 178.263 176.094 -0.146 0.000 1.055 197 V CA 1.808 63.966 62.300 -0.236 0.000 1.049 197 V CB -0.631 30.914 31.823 -0.463 0.000 0.662 197 V HN 0.330 nan 8.190 nan 0.000 0.455 198 A N -0.415 122.361 122.820 -0.072 0.000 1.873 198 A HA -0.243 4.215 4.320 0.230 0.000 0.215 198 A C 2.165 179.725 177.584 -0.040 0.000 1.186 198 A CA 1.863 53.896 52.037 -0.007 0.000 0.616 198 A CB -0.510 18.590 19.000 0.166 0.000 0.823 198 A HN 0.578 nan 8.150 nan 0.000 0.442 199 E N -0.323 119.846 120.200 -0.052 0.000 2.085 199 E HA -0.136 4.352 4.350 0.230 0.000 0.194 199 E C 2.151 178.708 176.600 -0.072 0.000 0.994 199 E CA 1.089 57.458 56.400 -0.051 0.000 0.801 199 E CB -0.270 29.399 29.700 -0.052 0.000 0.743 199 E HN 0.616 nan 8.360 nan 0.000 0.453 200 A N 0.632 123.397 122.820 -0.092 0.000 2.121 200 A HA 0.004 4.462 4.320 0.230 0.000 0.218 200 A C 2.128 179.649 177.584 -0.105 0.000 1.154 200 A CA 1.352 53.331 52.037 -0.098 0.000 0.679 200 A CB -0.228 18.704 19.000 -0.114 0.000 0.795 200 A HN 0.272 nan 8.150 nan 0.000 0.458 201 A N -1.482 121.269 122.820 -0.116 0.000 2.275 201 A HA 0.492 4.950 4.320 0.230 0.000 0.212 201 A C 1.371 178.886 177.584 -0.115 0.000 1.201 201 A CA 1.115 53.072 52.037 -0.132 0.000 0.843 201 A CB -0.835 18.061 19.000 -0.174 0.000 0.873 201 A HN 2.037 nan 8.150 nan 0.000 0.492 205 Y N 1.396 121.785 120.300 0.148 0.000 2.409 205 Y HA 0.705 5.393 4.550 0.231 0.000 0.343 205 Y C -1.646 174.461 175.900 0.345 0.000 0.973 205 Y CA -1.074 57.162 58.100 0.227 0.000 1.064 205 Y CB 1.490 40.038 38.460 0.147 0.000 1.207 205 Y HN 0.533 nan 8.280 nan 0.000 0.452 206 F N 6.228 125.885 119.950 -0.487 0.000 2.607 206 F HA 0.525 5.190 4.527 0.229 0.000 0.322 206 F C -1.531 173.848 175.800 -0.702 0.000 1.176 206 F CA -0.799 56.909 58.000 -0.486 0.000 0.977 206 F CB 1.088 39.794 39.000 -0.490 0.000 1.242 206 F HN 0.527 nan 8.300 nan 0.000 0.465 207 R N 6.205 126.021 120.500 -1.141 0.000 2.346 207 R HA 0.721 5.199 4.340 0.230 0.000 0.311 207 R C -1.636 174.185 176.300 -0.798 0.000 0.983 207 R CA -0.294 55.327 56.100 -0.799 0.000 0.880 207 R CB 0.730 30.776 30.300 -0.422 0.000 1.100 207 R HN 0.669 nan 8.270 nan 0.000 0.453 208 I N 4.145 124.389 120.570 -0.544 0.000 2.466 208 I HA 0.327 4.635 4.170 0.230 0.000 0.279 208 I C -0.229 175.716 176.117 -0.287 0.000 1.033 208 I CA -1.022 60.030 61.300 -0.414 0.000 1.123 208 I CB 2.031 39.763 38.000 -0.448 0.000 1.237 208 I HN 0.771 nan 8.210 nan 0.000 0.460 209 A N 5.674 128.375 122.820 -0.198 0.000 2.981 209 A HA 0.559 5.017 4.320 0.230 0.000 0.280 209 A C 0.681 178.191 177.584 -0.122 0.000 1.797 209 A CA -0.115 51.843 52.037 -0.131 0.000 1.456 209 A CB -0.494 18.451 19.000 -0.091 0.000 1.057 209 A HN 0.740 nan 8.150 nan 0.000 0.602 210 A N 2.332 125.067 122.820 -0.142 0.000 2.301 210 A HA 0.614 5.072 4.320 0.230 0.000 0.312 210 A C 0.681 178.190 177.584 -0.125 0.000 1.182 210 A CA -0.309 51.652 52.037 -0.126 0.000 0.826 210 A CB 0.145 19.084 19.000 -0.102 0.000 1.134 210 A HN 0.570 nan 8.150 nan 0.000 0.501 211 T N 2.084 116.553 114.554 -0.142 0.000 2.901 211 T HA 0.141 4.629 4.350 0.230 0.000 0.301 211 T C 0.174 174.825 174.700 -0.083 0.000 1.012 211 T CA 0.151 62.163 62.100 -0.148 0.000 1.135 211 T CB 0.339 69.034 68.868 -0.288 0.000 0.936 211 T HN 0.706 nan 8.240 nan 0.000 0.539 212 D N 1.232 121.624 120.400 -0.014 0.000 2.443 212 D HA -0.021 4.757 4.640 0.230 0.000 0.239 212 D C 1.074 177.374 176.300 -0.001 0.000 1.136 212 D CA 0.432 54.350 54.000 -0.136 0.000 0.879 212 D CB 0.254 40.908 40.800 -0.244 0.000 1.195 212 D HN 0.753 nan 8.370 nan 0.000 0.443 213 H N -0.981 118.149 119.070 0.100 0.000 3.641 213 H HA -0.189 4.504 4.556 0.229 0.000 0.193 213 H C 0.294 175.624 175.328 0.003 0.000 1.013 213 H CA 1.183 57.265 56.048 0.057 0.000 1.212 213 H CB -2.266 27.603 29.762 0.179 0.000 1.089 213 H HN 0.301 nan 8.280 nan 0.000 0.339 214 V N -4.282 115.680 119.914 0.081 0.000 3.102 214 V HA 0.517 4.775 4.120 0.230 0.000 0.312 214 V C 0.258 176.408 176.094 0.094 0.000 1.135 214 V CA -1.128 61.218 62.300 0.075 0.000 1.022 214 V CB 3.088 34.867 31.823 -0.074 0.000 1.056 214 V HN 0.333 nan 8.190 nan 0.000 0.436 215 W N 2.644 123.950 121.300 0.009 0.000 2.210 215 W HA 0.379 5.176 4.660 0.228 0.000 0.330 215 W C -2.496 173.969 176.519 -0.089 0.000 1.334 215 W CA -1.181 56.125 57.345 -0.065 0.000 1.227 215 W CB 0.948 30.387 29.460 -0.034 0.000 1.178 215 W HN 0.516 nan 8.180 nan 0.000 0.560 216 P HA -0.040 nan 4.420 nan 0.000 0.266 216 P C -0.069 176.974 177.300 -0.428 0.000 1.195 216 P CA 0.563 63.246 63.100 -0.694 0.000 0.768 216 P CB 0.539 31.719 31.700 -0.866 0.000 0.838 217 T N 0.945 115.407 114.554 -0.153 0.000 2.802 217 T HA 0.121 4.609 4.350 0.230 0.000 0.305 217 T C -1.796 172.968 174.700 0.106 0.000 1.053 217 T CA -1.285 60.822 62.100 0.012 0.000 1.058 217 T CB -0.092 68.781 68.868 0.007 0.000 0.988 217 T HN 0.185 nan 8.240 nan 0.000 0.539 218 P HA -0.053 nan 4.420 nan 0.000 0.219 218 P C 1.204 178.644 177.300 0.233 0.000 1.146 218 P CA 0.942 64.233 63.100 0.318 0.000 0.808 218 P CB 0.058 31.860 31.700 0.170 0.000 0.779 219 E N -0.743 119.535 120.200 0.131 0.000 2.047 219 E HA -0.149 4.339 4.350 0.230 0.000 0.191 219 E C 1.723 178.382 176.600 0.099 0.000 0.987 219 E CA 1.252 57.714 56.400 0.104 0.000 0.799 219 E CB -1.026 28.710 29.700 0.061 0.000 0.752 219 E HN 0.374 nan 8.360 nan 0.000 0.449 220 N N 0.139 118.874 118.700 0.059 0.000 2.104 220 N HA -0.142 4.736 4.740 0.230 0.000 0.190 220 N C 1.720 177.312 175.510 0.138 0.000 1.024 220 N CA 1.125 54.212 53.050 0.061 0.000 0.853 220 N CB -0.138 38.357 38.487 0.013 0.000 1.008 220 N HN 0.094 nan 8.380 nan 0.000 0.424 221 I N 0.688 121.296 120.570 0.065 0.000 2.353 221 I HA -0.180 4.128 4.170 0.230 0.000 0.248 221 I C 1.423 177.646 176.117 0.176 0.000 1.119 221 I CA 0.880 62.192 61.300 0.020 0.000 1.417 221 I CB -0.171 37.630 38.000 -0.333 0.000 1.078 221 I HN 0.074 nan 8.210 nan 0.000 0.421 222 D N 0.655 121.188 120.400 0.222 0.000 2.144 222 D HA -0.192 4.586 4.640 0.230 0.000 0.199 222 D C 2.206 178.635 176.300 0.215 0.000 0.984 222 D CA 1.039 55.174 54.000 0.225 0.000 0.834 222 D CB -0.201 40.724 40.800 0.209 0.000 0.955 222 D HN 0.212 nan 8.370 nan 0.000 0.465 223 R N -0.575 120.060 120.500 0.224 0.000 2.075 223 R HA -0.131 4.347 4.340 0.230 0.000 0.232 223 R C 2.230 178.753 176.300 0.370 0.000 1.126 223 R CA 0.809 57.066 56.100 0.262 0.000 0.963 223 R CB -0.440 29.979 30.300 0.199 0.000 0.858 223 R HN 0.138 nan 8.270 nan 0.000 0.435 224 F N 1.327 121.426 119.950 0.248 0.000 2.134 224 F HA -0.111 4.555 4.527 0.231 0.000 0.299 224 F C 1.726 177.710 175.800 0.308 0.000 1.097 224 F CA 1.349 59.541 58.000 0.320 0.000 1.264 224 F CB -0.257 38.950 39.000 0.344 0.000 1.001 224 F HN -0.018 nan 8.300 nan 0.000 0.479 225 L N -0.122 121.166 121.223 0.109 0.000 2.046 225 L HA -0.202 4.276 4.340 0.230 0.000 0.208 225 L C 2.814 179.693 176.870 0.015 0.000 1.077 225 L CA 1.240 56.075 54.840 -0.009 0.000 0.747 225 L CB -1.297 40.820 42.059 0.097 0.000 0.896 225 L HN 0.235 nan 8.230 nan 0.000 0.432 226 A N -0.036 122.836 122.820 0.087 0.000 1.902 226 A HA -0.277 4.181 4.320 0.230 0.000 0.217 226 A C 2.205 179.794 177.584 0.009 0.000 1.181 226 A CA 1.648 53.729 52.037 0.074 0.000 0.623 226 A CB -0.877 18.195 19.000 0.121 0.000 0.818 226 A HN 0.460 nan 8.150 nan 0.000 0.443 227 F N -1.044 118.790 119.950 -0.194 0.000 2.134 227 F HA -0.205 4.460 4.527 0.229 0.000 0.299 227 F C 2.114 177.651 175.800 -0.438 0.000 1.097 227 F CA 2.021 59.768 58.000 -0.423 0.000 1.264 227 F CB -0.368 38.203 39.000 -0.715 0.000 1.001 227 F HN 0.349 nan 8.300 nan 0.000 0.479 228 Y N 1.449 121.375 120.300 -0.624 0.000 2.181 228 Y HA -0.136 4.553 4.550 0.231 0.000 0.288 228 Y C 2.530 178.152 175.900 -0.462 0.000 1.146 228 Y CA 1.786 59.465 58.100 -0.702 0.000 1.164 228 Y CB -0.516 37.536 38.460 -0.681 0.000 0.982 228 Y HN -0.045 nan 8.280 nan 0.000 0.515 229 R N -0.790 119.546 120.500 -0.274 0.000 2.193 229 R HA -0.120 4.358 4.340 0.230 0.000 0.229 229 R C 2.013 178.144 176.300 -0.281 0.000 1.110 229 R CA 1.649 57.616 56.100 -0.221 0.000 0.988 229 R CB -0.482 29.792 30.300 -0.043 0.000 0.871 229 R HN 0.514 nan 8.270 nan 0.000 0.458 230 T N -2.114 112.239 114.554 -0.335 0.000 3.060 230 T HA 0.198 4.686 4.350 0.230 0.000 0.249 230 T C 0.828 175.312 174.700 -0.360 0.000 1.079 230 T CA -0.197 61.733 62.100 -0.284 0.000 1.013 230 T CB 0.084 68.826 68.868 -0.210 0.000 0.975 230 T HN -0.054 nan 8.240 nan 0.000 0.518 231 L N 2.169 123.062 121.223 -0.551 0.000 2.467 231 L HA 0.353 4.831 4.340 0.230 0.000 0.270 231 L C -2.010 174.672 176.870 -0.314 0.000 1.205 231 L CA -1.960 52.564 54.840 -0.527 0.000 0.828 231 L CB 0.013 41.631 42.059 -0.736 0.000 1.101 231 L HN 0.086 nan 8.230 nan 0.000 0.479 232 P HA 0.042 nan 4.420 nan 0.000 0.279 232 P C 0.006 177.248 177.300 -0.096 0.000 1.239 232 P CA -0.475 62.568 63.100 -0.096 0.000 0.789 232 P CB 0.717 32.405 31.700 -0.021 0.000 0.933 233 Q N 2.200 121.957 119.800 -0.071 0.000 2.308 233 Q HA -0.231 4.247 4.340 0.230 0.000 0.209 233 Q C 0.336 176.354 176.000 0.029 0.000 0.985 233 Q CA 1.843 57.620 55.803 -0.043 0.000 0.881 233 Q CB -0.091 28.634 28.738 -0.022 0.000 0.917 233 Q HN 0.488 nan 8.270 nan 0.000 0.443 234 D N -0.817 119.611 120.400 0.047 0.000 2.463 234 D HA 0.202 4.980 4.640 0.230 0.000 0.224 234 D C -0.219 176.154 176.300 0.121 0.000 1.174 234 D CA 0.090 54.149 54.000 0.098 0.000 0.829 234 D CB -0.055 40.781 40.800 0.061 0.000 0.993 234 D HN 0.285 nan 8.370 nan 0.000 0.497 235 A N 0.597 123.481 122.820 0.107 0.000 2.483 235 A HA 0.297 4.755 4.320 0.230 0.000 0.238 235 A C -0.435 177.300 177.584 0.253 0.000 1.070 235 A CA -0.439 51.713 52.037 0.192 0.000 0.770 235 A CB 0.287 19.317 19.000 0.051 0.000 1.008 235 A HN 0.467 nan 8.150 nan 0.000 0.497 236 W N 3.960 125.372 121.300 0.186 0.000 2.532 236 W HA 0.534 5.332 4.660 0.230 0.000 0.321 236 W C -2.320 174.330 176.519 0.218 0.000 1.037 236 W CA -1.171 56.283 57.345 0.182 0.000 1.220 236 W CB 1.408 30.944 29.460 0.125 0.000 1.361 236 W HN 0.391 nan 8.180 nan 0.000 0.468 237 L N 6.556 127.796 121.223 0.027 0.000 2.265 237 L HA 0.209 4.687 4.340 0.230 0.000 0.289 237 L C 0.284 177.184 176.870 0.051 0.000 1.033 237 L CA -0.594 54.253 54.840 0.012 0.000 0.814 237 L CB 0.828 42.734 42.059 -0.255 0.000 1.203 237 L HN 0.348 nan 8.230 nan 0.000 0.423 238 H N 5.022 124.195 119.070 0.172 0.000 2.661 238 H HA 0.307 5.002 4.556 0.230 0.000 0.290 238 H C -0.996 174.425 175.328 0.155 0.000 1.082 238 H CA -0.482 55.732 56.048 0.277 0.000 1.234 238 H CB 0.407 30.403 29.762 0.389 0.000 1.387 238 H HN 0.322 nan 8.280 nan 0.000 0.476 239 F N 3.590 123.425 119.950 -0.191 0.000 2.371 239 F HA 0.230 4.896 4.527 0.232 0.000 0.329 239 F C 0.697 176.451 175.800 -0.076 0.000 1.107 239 F CA -0.218 57.711 58.000 -0.119 0.000 1.137 239 F CB 0.813 39.733 39.000 -0.135 0.000 1.214 239 F HN 0.677 nan 8.300 nan 0.000 0.536 240 H N -0.557 118.605 119.070 0.153 0.000 3.085 240 H HA 0.631 5.325 4.556 0.229 0.000 0.356 240 H C -1.045 174.301 175.328 0.030 0.000 1.178 240 H CA -1.595 54.542 56.048 0.149 0.000 1.214 240 H CB 0.795 30.775 29.762 0.364 0.000 1.881 240 H HN 0.834 nan 8.280 nan 0.000 0.538 241 C N 1.714 121.015 119.300 0.002 0.000 3.363 241 C HA 0.657 5.255 4.460 0.230 0.000 0.364 241 C C 1.420 176.380 174.990 -0.051 0.000 2.827 241 C CA 0.107 59.062 59.018 -0.105 0.000 1.656 241 C CB 1.315 29.008 27.740 -0.078 0.000 3.126 241 C HN 1.052 nan 8.230 nan 0.000 0.506 242 E N 1.623 121.774 120.200 -0.080 0.000 2.035 242 E HA 0.462 4.950 4.350 0.230 0.000 0.191 242 E C 0.402 176.988 176.600 -0.023 0.000 0.966 242 E CA 1.369 57.725 56.400 -0.073 0.000 0.823 242 E CB -0.189 29.468 29.700 -0.071 0.000 0.791 242 E HN 1.156 nan 8.360 nan 0.000 0.459 243 A N -0.803 122.015 122.820 -0.004 0.000 2.488 243 A HA 0.721 5.179 4.320 0.230 0.000 0.298 243 A C 0.173 177.781 177.584 0.039 0.000 1.044 243 A CA -0.280 51.773 52.037 0.027 0.000 0.693 243 A CB 1.159 20.174 19.000 0.024 0.000 1.272 243 A HN 0.769 nan 8.150 nan 0.000 0.402 244 G N -0.670 108.169 108.800 0.066 0.000 2.472 244 G HA2 0.283 4.381 3.960 0.230 0.000 0.205 244 G HA3 0.283 4.381 3.960 0.230 0.000 0.205 244 G C 0.267 175.215 174.900 0.080 0.000 1.270 244 G CA 0.191 45.337 45.100 0.077 0.000 0.974 244 G HN 2.221 nan 8.290 nan 0.000 0.542 245 V N -2.782 117.178 119.914 0.076 0.000 3.261 245 V HA 0.690 4.948 4.120 0.230 0.000 0.330 245 V C 1.658 177.777 176.094 0.042 0.000 1.461 245 V CA 1.217 63.568 62.300 0.086 0.000 1.127 245 V CB -0.025 31.890 31.823 0.153 0.000 1.044 245 V HN 2.133 nan 8.190 nan 0.000 0.499 246 G N 1.853 110.633 108.800 -0.034 0.000 2.464 246 G HA2 -0.148 3.950 3.960 0.230 0.000 0.214 246 G HA3 -0.148 3.950 3.960 0.230 0.000 0.214 246 G C 1.519 176.433 174.900 0.023 0.000 1.218 246 G CA 1.075 46.133 45.100 -0.071 0.000 0.794 246 G HN 0.483 nan 8.290 nan 0.000 0.542 247 R N -0.651 119.828 120.500 -0.035 0.000 2.092 247 R HA 0.002 4.480 4.340 0.230 0.000 0.231 247 R C 2.812 179.093 176.300 -0.032 0.000 1.119 247 R CA 1.402 57.474 56.100 -0.046 0.000 0.970 247 R CB -0.680 29.574 30.300 -0.077 0.000 0.864 247 R HN 0.389 nan 8.270 nan 0.000 0.440 248 T N -0.246 114.286 114.554 -0.036 0.000 2.788 248 T HA -0.118 4.370 4.350 0.230 0.000 0.268 248 T C 1.641 176.269 174.700 -0.121 0.000 1.044 248 T CA 1.865 63.922 62.100 -0.071 0.000 1.139 248 T CB -0.121 68.756 68.868 0.014 0.000 0.867 248 T HN 0.255 nan 8.240 nan 0.000 0.454 249 T N 1.307 115.869 114.554 0.013 0.000 2.942 249 T HA 0.215 4.703 4.350 0.230 0.000 0.265 249 T C 2.267 176.933 174.700 -0.057 0.000 1.062 249 T CA 0.896 63.040 62.100 0.073 0.000 1.139 249 T CB -0.509 68.551 68.868 0.319 0.000 0.883 249 T HN 0.458 nan 8.240 nan 0.000 0.468 250 A N 1.042 123.753 122.820 -0.183 0.000 1.902 250 A HA 0.105 4.563 4.320 0.230 0.000 0.217 250 A C 0.906 178.029 177.584 -0.768 0.000 1.181 250 A CA 0.949 52.625 52.037 -0.601 0.000 0.623 250 A CB -0.718 17.816 19.000 -0.777 0.000 0.818 250 A HN 0.400 nan 8.150 nan 0.000 0.443 259 K N 0.283 120.715 120.400 0.054 0.000 2.243 259 K HA 0.166 4.624 4.320 0.230 0.000 0.201 259 K C -0.076 176.566 176.600 0.071 0.000 1.051 259 K CA 1.103 57.461 56.287 0.119 0.000 0.970 259 K CB 0.193 32.774 32.500 0.135 0.000 0.755 259 K HN 0.339 nan 8.250 nan 0.000 0.465 260 N N 1.385 120.118 118.700 0.055 0.000 2.818 260 N HA 0.117 4.995 4.740 0.230 0.000 0.301 260 N C -2.275 173.267 175.510 0.054 0.000 1.821 260 N CA -1.114 51.964 53.050 0.047 0.000 0.930 260 N CB 1.507 40.020 38.487 0.044 0.000 1.263 260 N HN 0.095 nan 8.380 nan 0.000 0.487 261 P HA -0.117 nan 4.420 nan 0.000 0.223 261 P C 0.588 177.893 177.300 0.009 0.000 1.144 261 P CA 1.148 64.243 63.100 -0.007 0.000 0.783 261 P CB 0.434 32.110 31.700 -0.040 0.000 0.771 262 S N -0.450 115.268 115.700 0.031 0.000 2.528 262 S HA 0.052 4.660 4.470 0.230 0.000 0.219 262 S C 1.163 175.808 174.600 0.075 0.000 0.985 262 S CA -0.020 58.204 58.200 0.040 0.000 0.914 262 S CB -0.444 62.770 63.200 0.024 0.000 0.776 262 S HN 0.148 nan 8.310 nan 0.000 0.526 263 V N 1.588 121.561 119.914 0.097 0.000 2.686 263 V HA 0.629 4.887 4.120 0.230 0.000 0.295 263 V C 0.367 176.556 176.094 0.158 0.000 1.057 263 V CA -1.233 61.130 62.300 0.105 0.000 1.012 263 V CB 1.135 33.010 31.823 0.086 0.000 1.006 263 V HN 0.286 nan 8.190 nan 0.000 0.477 264 S N 4.456 120.222 115.700 0.111 0.000 2.589 264 S HA 0.174 4.783 4.470 0.230 0.000 0.265 264 S C 0.999 175.570 174.600 -0.048 0.000 1.342 264 S CA -0.017 58.224 58.200 0.069 0.000 1.005 264 S CB 0.762 63.983 63.200 0.036 0.000 0.909 264 S HN 1.012 nan 8.310 nan 0.000 0.555 265 L N 0.964 121.985 121.223 -0.336 0.000 2.046 265 L HA -0.133 4.345 4.340 0.230 0.000 0.208 265 L C 2.749 179.533 176.870 -0.143 0.000 1.077 265 L CA 2.107 56.649 54.840 -0.497 0.000 0.747 265 L CB -0.595 41.028 42.059 -0.726 0.000 0.896 265 L HN 1.006 nan 8.230 nan 0.000 0.432 266 K N -0.317 120.041 120.400 -0.070 0.000 2.063 266 K HA -0.234 4.224 4.320 0.230 0.000 0.208 266 K C 1.657 178.350 176.600 0.155 0.000 1.048 266 K CA 1.939 58.253 56.287 0.046 0.000 0.928 266 K CB -0.046 32.408 32.500 -0.078 0.000 0.713 266 K HN 0.363 nan 8.250 nan 0.000 0.442 267 D N 0.801 121.274 120.400 0.121 0.000 2.097 267 D HA -0.137 4.641 4.640 0.230 0.000 0.197 267 D C 2.023 178.428 176.300 0.176 0.000 0.984 267 D CA 0.997 55.102 54.000 0.174 0.000 0.826 267 D CB -0.032 40.838 40.800 0.116 0.000 0.973 267 D HN 0.231 nan 8.370 nan 0.000 0.460 268 I N 1.060 121.701 120.570 0.118 0.000 2.179 268 I HA -0.230 4.078 4.170 0.230 0.000 0.242 268 I C 2.570 178.763 176.117 0.126 0.000 1.088 268 I CA 0.842 62.205 61.300 0.105 0.000 1.357 268 I CB -0.729 37.318 38.000 0.078 0.000 1.051 268 I HN 0.053 nan 8.210 nan 0.000 0.409 269 L N -0.852 120.449 121.223 0.129 0.000 2.046 269 L HA -0.243 4.235 4.340 0.230 0.000 0.208 269 L C 2.694 179.722 176.870 0.264 0.000 1.077 269 L CA 1.593 56.497 54.840 0.106 0.000 0.747 269 L CB -0.830 41.214 42.059 -0.024 0.000 0.896 269 L HN 0.160 nan 8.230 nan 0.000 0.432 270 Y N 0.714 121.145 120.300 0.217 0.000 2.163 270 Y HA -0.227 4.325 4.550 0.003 0.000 0.288 270 Y C 2.956 178.960 175.900 0.175 0.000 1.136 270 Y CA 1.536 59.786 58.100 0.251 0.000 1.147 270 Y CB -0.095 38.531 38.460 0.276 0.000 0.987 270 Y HN 0.157 nan 8.280 nan 0.000 0.509 271 R N -0.266 120.408 120.500 0.291 0.000 2.092 271 R HA -0.158 4.320 4.340 0.230 0.000 0.231 271 R C 1.703 178.065 176.300 0.103 0.000 1.119 271 R CA 1.378 57.575 56.100 0.161 0.000 0.970 271 R CB -0.543 29.826 30.300 0.116 0.000 0.864 271 R HN 0.258 nan 8.270 nan 0.000 0.440 272 Q N 0.373 120.239 119.800 0.109 0.000 2.167 272 Q HA -0.145 4.333 4.340 0.230 0.000 0.202 272 Q C 2.016 178.062 176.000 0.077 0.000 0.970 272 Q CA 1.488 57.338 55.803 0.078 0.000 0.855 272 Q CB -0.438 28.349 28.738 0.080 0.000 0.911 272 Q HN 0.652 nan 8.270 nan 0.000 0.438 273 H N 0.709 119.784 119.070 0.008 0.000 2.372 273 H HA 0.013 4.694 4.556 0.209 0.000 0.301 273 H C 0.872 176.177 175.328 -0.040 0.000 1.065 273 H CA 0.958 56.965 56.048 -0.068 0.000 1.364 273 H CB 0.523 30.172 29.762 -0.187 0.000 1.406 273 H HN 0.270 nan 8.280 nan 0.000 0.521 274 E N 0.758 120.852 120.200 -0.176 0.000 2.478 274 E HA -0.050 4.438 4.350 0.230 0.000 0.198 274 E C 1.861 178.388 176.600 -0.122 0.000 1.046 274 E CA 0.657 56.941 56.400 -0.193 0.000 0.870 274 E CB 0.060 29.749 29.700 -0.018 0.000 0.818 274 E HN 0.691 nan 8.360 nan 0.000 0.527 275 I N -4.632 115.890 120.570 -0.080 0.000 3.883 275 I HA 0.385 4.693 4.170 0.230 0.000 0.326 275 I C 1.198 177.283 176.117 -0.052 0.000 1.283 275 I CA 0.295 61.571 61.300 -0.041 0.000 1.161 275 I CB 0.595 38.591 38.000 -0.006 0.000 1.012 275 I HN 0.032 nan 8.210 nan 0.000 0.421 276 G N 0.747 109.484 108.800 -0.105 0.000 2.227 276 G HA2 -0.100 3.998 3.960 0.230 0.000 0.168 276 G HA3 -0.100 3.998 3.960 0.230 0.000 0.168 276 G C 0.396 175.296 174.900 0.000 0.000 1.006 276 G CA -0.404 44.660 45.100 -0.060 0.000 0.684 276 G HN 0.730 nan 8.290 nan 0.000 0.489 277 G N -0.645 108.160 108.800 0.008 0.000 2.532 277 G HA2 0.641 4.739 3.960 0.230 0.000 0.291 277 G HA3 0.641 4.739 3.960 0.230 0.000 0.291 277 G C -0.209 174.827 174.900 0.228 0.000 1.349 277 G CA -0.745 44.425 45.100 0.117 0.000 1.038 277 G HN 0.504 nan 8.290 nan 0.000 0.518 278 F N -1.082 118.893 119.950 0.043 0.000 2.378 278 F HA 0.537 5.214 4.527 0.250 0.000 0.319 278 F C -0.400 175.209 175.800 -0.319 0.000 1.155 278 F CA -0.838 57.098 58.000 -0.107 0.000 1.157 278 F CB 1.188 40.031 39.000 -0.261 0.000 1.252 278 F HN 0.361 nan 8.300 nan 0.000 0.550 279 Y N 3.807 123.144 120.300 -1.606 0.000 2.342 279 Y HA 0.256 4.984 4.550 0.296 0.000 0.338 279 Y C -0.903 174.439 175.900 -0.930 0.000 0.965 279 Y CA -0.591 56.640 58.100 -1.449 0.000 1.159 279 Y CB 0.438 37.405 38.460 -2.488 0.000 1.157 279 Y HN 0.630 nan 8.280 nan 0.000 0.486 280 Y N 4.531 124.374 120.300 -0.762 0.000 2.583 280 Y HA 0.334 5.022 4.550 0.231 0.000 0.294 280 Y C 1.062 176.684 175.900 -0.463 0.000 1.170 280 Y CA -0.189 57.714 58.100 -0.328 0.000 1.265 280 Y CB 0.359 38.776 38.460 -0.071 0.000 1.119 280 Y HN 0.737 nan 8.280 nan 0.000 0.522 281 G N -0.344 107.910 108.800 -0.911 0.000 2.705 281 G HA2 0.309 4.407 3.960 0.230 0.000 0.299 281 G HA3 0.309 4.407 3.960 0.230 0.000 0.299 281 G C -0.845 174.117 174.900 0.103 0.000 1.315 281 G CA -0.727 44.128 45.100 -0.408 0.000 1.045 281 G HN 0.114 nan 8.290 nan 0.000 0.517 282 E N -0.641 119.687 120.200 0.214 0.000 2.392 282 E HA 0.412 4.900 4.350 0.230 0.000 0.264 282 E C -0.805 176.030 176.600 0.392 0.000 1.024 282 E CA 0.480 57.020 56.400 0.234 0.000 0.903 282 E CB 0.756 30.524 29.700 0.113 0.000 0.963 282 E HN 0.383 nan 8.360 nan 0.000 0.432 283 F N 0.636 120.633 119.950 0.079 0.000 2.741 283 F HA 0.424 5.089 4.527 0.230 0.000 0.311 283 F C -2.846 172.896 175.800 -0.096 0.000 1.149 283 F CA -2.284 55.722 58.000 0.010 0.000 0.930 283 F CB 0.800 39.869 39.000 0.114 0.000 1.312 283 F HN 0.136 nan 8.300 nan 0.000 0.450 284 P HA 0.290 nan 4.420 nan 0.000 0.271 284 P C -0.397 176.636 177.300 -0.444 0.000 1.380 284 P CA 0.332 63.216 63.100 -0.360 0.000 0.992 284 P CB 0.370 31.840 31.700 -0.384 0.000 1.230 285 I N 3.983 124.125 120.570 -0.712 0.000 2.533 285 I HA 0.099 4.408 4.170 0.230 0.000 0.284 285 I C 1.016 176.983 176.117 -0.250 0.000 1.109 285 I CA 0.445 61.386 61.300 -0.598 0.000 1.412 285 I CB 0.165 37.831 38.000 -0.557 0.000 1.396 285 I HN 0.154 nan 8.210 nan 0.000 0.543 286 K N 4.526 124.838 120.400 -0.146 0.000 2.469 286 K HA 0.708 5.166 4.320 0.230 0.000 0.254 286 K C -0.781 175.790 176.600 -0.048 0.000 0.939 286 K CA -0.847 55.391 56.287 -0.083 0.000 0.812 286 K CB 2.691 35.152 32.500 -0.065 0.000 1.301 286 K HN 0.721 nan 8.250 nan 0.000 0.433 287 T N -1.008 113.531 114.554 -0.025 0.000 2.821 287 T HA 0.460 4.948 4.350 0.230 0.000 0.306 287 T C -0.782 173.917 174.700 -0.002 0.000 1.313 287 T CA -1.119 60.977 62.100 -0.006 0.000 1.012 287 T CB 1.445 70.313 68.868 0.001 0.000 1.298 287 T HN 0.221 nan 8.240 nan 0.000 0.502 288 K N 0.982 121.385 120.400 0.006 0.000 2.132 288 K HA 0.290 4.748 4.320 0.230 0.000 0.240 288 K C 1.284 177.898 176.600 0.023 0.000 1.036 288 K CA -0.686 55.611 56.287 0.017 0.000 0.888 288 K CB 0.198 32.716 32.500 0.030 0.000 1.071 288 K HN 0.763 nan 8.250 nan 0.000 0.502 289 D N 0.727 121.147 120.400 0.033 0.000 2.117 289 D HA -0.172 4.606 4.640 0.230 0.000 0.198 289 D C 1.321 177.661 176.300 0.066 0.000 0.982 289 D CA 1.160 55.185 54.000 0.041 0.000 0.828 289 D CB 0.316 41.138 40.800 0.037 0.000 0.967 289 D HN 0.410 nan 8.370 nan 0.000 0.464 290 K N 0.335 120.782 120.400 0.079 0.000 2.362 290 K HA -0.114 4.344 4.320 0.230 0.000 0.200 290 K C 0.136 176.836 176.600 0.166 0.000 1.046 290 K CA 0.876 57.236 56.287 0.123 0.000 0.952 290 K CB 0.182 32.755 32.500 0.121 0.000 0.753 290 K HN 0.095 nan 8.250 nan 0.000 0.466 291 D N -0.016 120.419 120.400 0.059 0.000 2.538 291 D HA 0.017 4.795 4.640 0.230 0.000 0.231 291 D C 1.064 177.238 176.300 -0.211 0.000 1.229 291 D CA 0.125 54.048 54.000 -0.128 0.000 0.828 291 D CB 0.894 41.606 40.800 -0.148 0.000 1.035 291 D HN 0.195 nan 8.370 nan 0.000 0.495 292 S N 0.171 115.864 115.700 -0.012 0.000 2.474 292 S HA -0.112 4.496 4.470 0.230 0.000 0.235 292 S C 1.922 176.555 174.600 0.054 0.000 0.997 292 S CA -0.092 58.116 58.200 0.014 0.000 0.949 292 S CB -0.740 62.495 63.200 0.058 0.000 0.766 292 S HN 0.558 nan 8.310 nan 0.000 0.517 293 W N 2.154 123.488 121.300 0.057 0.000 2.465 293 W HA 0.116 4.917 4.660 0.235 0.000 0.268 293 W C 1.054 177.663 176.519 0.150 0.000 1.242 293 W CA 0.556 57.952 57.345 0.084 0.000 1.248 293 W CB -0.589 28.917 29.460 0.077 0.000 1.118 293 W HN 0.297 nan 8.180 nan 0.000 0.587 294 K N 0.733 120.788 120.400 -0.575 0.000 2.288 294 K HA -0.051 4.407 4.320 0.230 0.000 0.201 294 K C 2.121 178.670 176.600 -0.084 0.000 1.048 294 K CA 1.706 57.658 56.287 -0.559 0.000 0.956 294 K CB -0.358 31.625 32.500 -0.861 0.000 0.746 294 K HN -0.038 nan 8.250 nan 0.000 0.461 295 T N 2.339 116.910 114.554 0.028 0.000 2.597 295 T HA -0.248 4.240 4.350 0.230 0.000 0.267 295 T C 1.811 176.570 174.700 0.099 0.000 1.053 295 T CA 1.997 64.173 62.100 0.126 0.000 1.165 295 T CB -0.221 68.676 68.868 0.049 0.000 0.863 295 T HN 0.384 nan 8.240 nan 0.000 0.427 296 K N 0.437 120.822 120.400 -0.025 0.000 2.209 296 K HA -0.149 4.309 4.320 0.230 0.000 0.204 296 K C 1.803 178.402 176.600 -0.001 0.000 1.048 296 K CA 1.489 57.730 56.287 -0.077 0.000 0.940 296 K CB -0.463 31.866 32.500 -0.285 0.000 0.729 296 K HN 0.489 nan 8.250 nan 0.000 0.451 297 Y N -0.401 120.013 120.300 0.190 0.000 2.337 297 Y HA -0.100 4.587 4.550 0.228 0.000 0.293 297 Y C 1.913 177.896 175.900 0.138 0.000 1.123 297 Y CA 0.727 58.936 58.100 0.181 0.000 1.201 297 Y CB -0.170 38.370 38.460 0.132 0.000 1.011 297 Y HN -0.028 nan 8.280 nan 0.000 0.545 298 Y N 0.089 120.558 120.300 0.282 0.000 2.242 298 Y HA -0.166 4.525 4.550 0.235 0.000 0.291 298 Y C 2.312 178.337 175.900 0.208 0.000 1.137 298 Y CA 1.002 59.260 58.100 0.263 0.000 1.181 298 Y CB -0.383 38.204 38.460 0.211 0.000 0.989 298 Y HN -0.021 nan 8.280 nan 0.000 0.527 299 R N -0.198 120.474 120.500 0.287 0.000 2.073 299 R HA -0.157 4.321 4.340 0.230 0.000 0.229 299 R C 2.191 178.577 176.300 0.143 0.000 1.120 299 R CA 1.404 57.607 56.100 0.172 0.000 0.967 299 R CB -0.286 30.085 30.300 0.119 0.000 0.862 299 R HN 0.408 nan 8.270 nan 0.000 0.436 300 E N 1.413 121.712 120.200 0.164 0.000 2.077 300 E HA -0.211 4.277 4.350 0.230 0.000 0.193 300 E C 1.571 178.147 176.600 -0.040 0.000 0.989 300 E CA 1.315 57.726 56.400 0.018 0.000 0.800 300 E CB 0.189 29.885 29.700 -0.006 0.000 0.746 300 E HN 0.199 nan 8.360 nan 0.000 0.452 301 K N 0.226 120.706 120.400 0.133 0.000 2.026 301 K HA -0.142 4.316 4.320 0.230 0.000 0.208 301 K C 2.209 178.808 176.600 -0.001 0.000 1.048 301 K CA 1.557 57.916 56.287 0.119 0.000 0.929 301 K CB -0.174 32.627 32.500 0.502 0.000 0.713 301 K HN 0.210 nan 8.250 nan 0.000 0.439 302 I N 0.921 121.576 120.570 0.143 0.000 2.208 302 I HA -0.226 4.082 4.170 0.230 0.000 0.245 302 I C 1.295 177.388 176.117 -0.039 0.000 1.097 302 I CA 0.758 62.115 61.300 0.096 0.000 1.363 302 I CB -0.246 37.831 38.000 0.128 0.000 1.051 302 I HN -0.088 nan 8.210 nan 0.000 0.413 306 E N 1.025 121.219 120.200 -0.009 0.000 2.107 306 E HA -0.135 4.353 4.350 0.230 0.000 0.191 306 E C 1.874 178.601 176.600 0.211 0.000 0.982 306 E CA 1.429 57.885 56.400 0.093 0.000 0.809 306 E CB 0.097 29.828 29.700 0.052 0.000 0.756 306 E HN 0.502 nan 8.360 nan 0.000 0.459 307 Q N -0.383 119.547 119.800 0.217 0.000 2.124 307 Q HA -0.163 4.315 4.340 0.230 0.000 0.202 307 Q C 1.947 178.263 176.000 0.526 0.000 0.977 307 Q CA 1.010 57.057 55.803 0.407 0.000 0.850 307 Q CB -0.334 28.671 28.738 0.444 0.000 0.901 307 Q HN 0.332 nan 8.270 nan 0.000 0.429 308 F N -0.025 120.075 119.950 0.250 0.000 2.146 308 F HA -0.234 4.429 4.527 0.228 0.000 0.298 308 F C 2.194 178.052 175.800 0.098 0.000 1.096 308 F CA 1.149 59.174 58.000 0.042 0.000 1.275 308 F CB -0.442 38.413 39.000 -0.242 0.000 1.008 308 F HN 0.110 nan 8.300 nan 0.000 0.480 309 Y N 0.643 120.969 120.300 0.044 0.000 2.274 309 Y HA -0.195 4.498 4.550 0.238 0.000 0.290 309 Y C 2.704 178.556 175.900 -0.080 0.000 1.145 309 Y CA 1.854 59.933 58.100 -0.035 0.000 1.203 309 Y CB -0.362 38.115 38.460 0.029 0.000 0.984 309 Y HN 0.031 nan 8.280 nan 0.000 0.533 310 R N -1.087 119.449 120.500 0.059 0.000 2.073 310 R HA -0.216 4.263 4.340 0.230 0.000 0.229 310 R C 2.202 178.306 176.300 -0.327 0.000 1.120 310 R CA 1.601 57.703 56.100 0.004 0.000 0.967 310 R CB -0.832 29.637 30.300 0.281 0.000 0.862 310 R HN 0.504 nan 8.270 nan 0.000 0.436 311 Y N 0.843 120.713 120.300 -0.717 0.000 2.128 311 Y HA -0.252 4.435 4.550 0.229 0.000 0.284 311 Y C 1.913 177.344 175.900 -0.780 0.000 1.154 311 Y CA 1.922 59.261 58.100 -1.268 0.000 1.149 311 Y CB -0.453 37.414 38.460 -0.988 0.000 0.976 311 Y HN -0.129 nan 8.280 nan 0.000 0.505 312 V N 0.715 120.202 119.914 -0.712 0.000 2.255 312 V HA -0.339 3.919 4.120 0.230 0.000 0.247 312 V C 2.452 178.263 176.094 -0.472 0.000 1.051 312 V CA 2.225 64.221 62.300 -0.506 0.000 1.018 312 V CB -0.798 30.764 31.823 -0.436 0.000 0.641 312 V HN 0.419 nan 8.190 nan 0.000 0.445 313 Q N -0.064 119.416 119.800 -0.533 0.000 2.096 313 Q HA -0.225 4.253 4.340 0.230 0.000 0.204 313 Q C 2.160 177.954 176.000 -0.344 0.000 0.982 313 Q CA 1.679 57.231 55.803 -0.419 0.000 0.850 313 Q CB -0.356 28.139 28.738 -0.406 0.000 0.901 313 Q HN 0.714 nan 8.270 nan 0.000 0.422 314 E N -0.190 119.781 120.200 -0.382 0.000 2.371 314 E HA -0.050 4.438 4.350 0.230 0.000 0.194 314 E C 0.649 177.015 176.600 -0.391 0.000 1.012 314 E CA 0.328 56.548 56.400 -0.300 0.000 0.860 314 E CB 0.156 29.758 29.700 -0.164 0.000 0.811 314 E HN 0.359 nan 8.360 nan 0.000 0.502 315 N N -0.363 117.968 118.700 -0.616 0.000 2.171 315 N HA 0.047 4.925 4.740 0.230 0.000 0.212 315 N C 1.167 176.160 175.510 -0.862 0.000 1.184 315 N CA -0.193 52.455 53.050 -0.670 0.000 0.888 315 N CB 0.400 38.375 38.487 -0.853 0.000 1.038 315 N HN -0.038 nan 8.380 nan 0.000 0.517 316 R N 1.521 121.571 120.500 -0.750 0.000 2.096 316 R HA -0.156 4.322 4.340 0.230 0.000 0.240 316 R C 1.847 177.846 176.300 -0.501 0.000 1.139 316 R CA 1.725 57.409 56.100 -0.693 0.000 0.952 316 R CB -0.308 29.772 30.300 -0.368 0.000 0.854 316 R HN 0.192 nan 8.270 nan 0.000 0.436 317 A N 1.598 124.209 122.820 -0.348 0.000 1.881 317 A HA -0.218 4.240 4.320 0.230 0.000 0.219 317 A C 0.777 178.222 177.584 -0.233 0.000 1.215 317 A CA 2.066 53.964 52.037 -0.232 0.000 0.648 317 A CB -0.697 18.200 19.000 -0.173 0.000 0.832 317 A HN 0.591 nan 8.150 nan 0.000 0.455 318 D N -1.683 118.555 120.400 -0.271 0.000 2.403 318 D HA 0.402 5.180 4.640 0.230 0.000 0.278 318 D C 0.873 177.004 176.300 -0.281 0.000 1.230 318 D CA 0.354 54.228 54.000 -0.210 0.000 1.062 318 D CB -0.320 40.386 40.800 -0.155 0.000 1.119 318 D HN 0.196 nan 8.370 nan 0.000 0.557 319 G N -0.908 107.800 108.800 -0.154 0.000 4.084 319 G HA2 0.230 4.328 3.960 0.230 0.000 0.293 319 G HA3 0.230 4.328 3.960 0.230 0.000 0.293 319 G C -0.726 174.217 174.900 0.071 0.000 1.303 319 G CA -0.534 44.531 45.100 -0.059 0.000 1.289 319 G HN 0.417 nan 8.290 nan 0.000 0.609 320 Y N -0.934 119.330 120.300 -0.060 0.000 3.057 320 Y HA -0.246 4.441 4.550 0.229 0.000 0.192 320 Y C 1.819 177.745 175.900 0.044 0.000 1.448 320 Y CA 0.272 58.346 58.100 -0.044 0.000 1.065 320 Y CB -1.945 36.529 38.460 0.024 0.000 1.369 320 Y HN 0.384 nan 8.280 nan 0.000 0.460 321 Q N -0.610 119.242 119.800 0.086 0.000 2.224 321 Q HA -0.038 4.440 4.340 0.230 0.000 0.203 321 Q C 0.687 176.777 176.000 0.150 0.000 0.970 321 Q CA 1.494 57.356 55.803 0.098 0.000 0.865 321 Q CB 0.127 28.892 28.738 0.046 0.000 0.922 321 Q HN 0.544 nan 8.270 nan 0.000 0.445 322 T N 4.086 118.753 114.554 0.188 0.000 2.733 322 T HA 0.274 4.762 4.350 0.230 0.000 0.294 322 T C -2.327 172.601 174.700 0.380 0.000 0.956 322 T CA -1.329 60.926 62.100 0.258 0.000 0.987 322 T CB 1.596 70.635 68.868 0.285 0.000 0.920 322 T HN 0.072 nan 8.240 nan 0.000 0.470 323 P HA -0.054 nan 4.420 nan 0.000 0.269 323 P C 0.937 178.448 177.300 0.352 0.000 1.215 323 P CA -0.637 62.654 63.100 0.318 0.000 0.780 323 P CB 1.067 32.903 31.700 0.227 0.000 0.898 324 W N 3.402 124.703 121.300 0.001 0.000 2.318 324 W HA -0.250 4.549 4.660 0.231 0.000 0.313 324 W C 1.680 178.238 176.519 0.065 0.000 1.221 324 W CA 2.457 59.676 57.345 -0.210 0.000 1.266 324 W CB -0.956 28.347 29.460 -0.262 0.000 1.150 324 W HN 0.460 nan 8.180 nan 0.000 0.496 325 S N 0.671 116.435 115.700 0.107 0.000 2.370 325 S HA -0.227 4.381 4.470 0.230 0.000 0.226 325 S C 1.790 176.360 174.600 -0.050 0.000 1.033 325 S CA 1.774 59.941 58.200 -0.056 0.000 1.011 325 S CB -1.094 62.148 63.200 0.069 0.000 0.852 325 S HN 0.154 nan 8.310 nan 0.000 0.457 326 V N 0.145 120.101 119.914 0.071 0.000 2.323 326 V HA -0.078 4.180 4.120 0.230 0.000 0.244 326 V C 2.148 178.312 176.094 0.117 0.000 1.041 326 V CA 1.675 64.029 62.300 0.091 0.000 1.025 326 V CB -0.970 30.937 31.823 0.139 0.000 0.656 326 V HN 0.714 nan 8.190 nan 0.000 0.451 327 W N 0.176 121.482 121.300 0.009 0.000 2.338 327 W HA -0.180 4.617 4.660 0.230 0.000 0.304 327 W C 2.259 178.723 176.519 -0.091 0.000 1.212 327 W CA 1.633 58.984 57.345 0.011 0.000 1.264 327 W CB -0.224 29.318 29.460 0.137 0.000 1.142 327 W HN 0.107 nan 8.180 nan 0.000 0.512 328 L N 0.917 122.048 121.223 -0.154 0.000 2.012 328 L HA -0.274 4.205 4.340 0.230 0.000 0.210 328 L C 2.358 179.047 176.870 -0.301 0.000 1.073 328 L CA 1.935 56.524 54.840 -0.419 0.000 0.748 328 L CB -0.701 40.924 42.059 -0.723 0.000 0.891 328 L HN 0.005 nan 8.230 nan 0.000 0.431 329 K N -0.624 119.658 120.400 -0.198 0.000 2.360 329 K HA -0.105 4.353 4.320 0.230 0.000 0.201 329 K C 1.700 178.214 176.600 -0.144 0.000 1.046 329 K CA 1.446 57.649 56.287 -0.139 0.000 0.945 329 K CB -0.038 32.412 32.500 -0.083 0.000 0.750 329 K HN 0.401 nan 8.250 nan 0.000 0.464 330 S N -0.689 114.919 115.700 -0.155 0.000 2.539 330 S HA 0.071 4.679 4.470 0.230 0.000 0.221 330 S C -0.047 174.308 174.600 -0.408 0.000 0.987 330 S CA -0.487 57.594 58.200 -0.199 0.000 0.929 330 S CB 0.041 63.163 63.200 -0.129 0.000 0.832 330 S HN 0.251 nan 8.310 nan 0.000 0.492 331 H N 1.923 120.662 119.070 -0.552 0.000 2.695 331 H HA 0.402 5.096 4.556 0.230 0.000 0.222 331 H C -2.959 172.097 175.328 -0.453 0.000 1.412 331 H CA -1.405 54.272 56.048 -0.619 0.000 1.347 331 H CB 0.515 29.542 29.762 -1.225 0.000 1.858 331 H HN 0.296 nan 8.280 nan 0.000 0.519 332 P HA 0.198 nan 4.420 nan 0.000 0.268 332 P C 0.143 177.393 177.300 -0.084 0.000 1.205 332 P CA -0.135 62.882 63.100 -0.139 0.000 0.771 332 P CB 1.278 32.911 31.700 -0.110 0.000 0.858 333 A N 3.853 126.638 122.820 -0.059 0.000 2.287 333 A HA 0.480 4.938 4.320 0.230 0.000 0.273 333 A C 0.424 177.994 177.584 -0.024 0.000 1.091 333 A CA -0.417 51.607 52.037 -0.022 0.000 0.817 333 A CB 0.307 19.295 19.000 -0.020 0.000 1.069 333 A HN 0.587 nan 8.150 nan 0.000 0.492 334 K N 0.946 121.343 120.400 -0.006 0.000 2.259 334 K HA 0.703 5.161 4.320 0.230 0.000 0.249 334 K C -0.141 176.470 176.600 0.017 0.000 0.942 334 K CA -0.258 56.033 56.287 0.006 0.000 0.816 334 K CB 1.755 34.260 32.500 0.008 0.000 1.155 334 K HN 0.744 nan 8.250 nan 0.000 0.428 335 A N 3.060 125.906 122.820 0.044 0.000 2.521 335 A HA 0.122 4.580 4.320 0.230 0.000 0.237 335 A C 0.504 178.113 177.584 0.042 0.000 1.087 335 A CA -0.305 51.773 52.037 0.068 0.000 0.777 335 A CB -0.062 19.006 19.000 0.113 0.000 1.035 335 A HN 0.729 nan 8.150 nan 0.000 0.510 336 L N 0.000 121.249 121.223 0.043 0.000 2.949 336 L HA 0.000 4.478 4.340 0.230 0.000 0.249 336 L CA 0.000 54.855 54.840 0.025 0.000 0.813 336 L CB 0.000 42.072 42.059 0.021 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502