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 2cc1_1_A DATA FIRST_RESID 27 DATA SEQUENCE APIDDQLAEL ERRDNVLIGL YAANLQSGRR ITHXRPDEMF AMCSTFKGYV DATA SEQUENCE AARVLQMAEH GEISLDNRVF VDADALVPNS PVTEARAGAE MTLAELCQAA DATA SEQUENCE LQRSDNTAAN LLLKTIGGPA AVTAFARSVG DERTRLDRWE VELNSAIPGD DATA SEQUENCE PRDTSTPAAL AVGYRAILAG DALSPPQRGL LEDWMRANQT SXXSMRAGLP DATA SEQUENCE EGWTTADKTG SGXDYGSTND AGIAFGXPDG QRLLLVMMTR SQAHDPKAEN DATA SEQUENCE LRPLIGELTA LVLPSLL 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 27 A HA 0.000 nan 4.320 nan 0.000 0.244 27 A C 0.000 177.584 177.584 -0.001 0.000 1.274 27 A CA 0.000 52.039 52.037 0.004 0.000 0.836 27 A CB 0.000 19.005 19.000 0.009 0.000 0.831 28 P HA -0.021 nan 4.420 nan 0.000 0.220 28 P C 1.359 178.644 177.300 -0.025 0.000 1.152 28 P CA 0.603 63.694 63.100 -0.015 0.000 0.812 28 P CB 0.285 31.975 31.700 -0.016 0.000 0.792 29 I N 0.812 121.364 120.570 -0.031 0.000 2.546 29 I HA -0.144 4.017 4.170 -0.016 0.000 0.255 29 I C 1.294 177.374 176.117 -0.062 0.000 1.163 29 I CA 1.397 62.666 61.300 -0.051 0.000 1.457 29 I CB -1.106 36.862 38.000 -0.054 0.000 1.092 29 I HN -0.141 nan 8.210 nan 0.000 0.434 30 D N 0.731 121.116 120.400 -0.024 0.000 2.144 30 D HA -0.197 4.434 4.640 -0.016 0.000 0.199 30 D C 1.655 177.947 176.300 -0.013 0.000 0.984 30 D CA 1.276 55.281 54.000 0.008 0.000 0.834 30 D CB 0.204 41.039 40.800 0.059 0.000 0.955 30 D HN 0.329 nan 8.370 nan 0.000 0.465 31 D N -0.239 120.151 120.400 -0.016 0.000 2.194 31 D HA -0.074 4.557 4.640 -0.016 0.000 0.204 31 D C 1.922 178.199 176.300 -0.038 0.000 0.964 31 D CA 0.496 54.487 54.000 -0.014 0.000 0.846 31 D CB -0.116 40.680 40.800 -0.007 0.000 0.962 31 D HN 0.384 nan 8.370 nan 0.000 0.490 32 Q N 0.261 120.026 119.800 -0.057 0.000 2.119 32 Q HA -0.016 4.315 4.340 -0.016 0.000 0.201 32 Q C 2.371 178.307 176.000 -0.106 0.000 0.972 32 Q CA 0.663 56.424 55.803 -0.070 0.000 0.847 32 Q CB 0.046 28.742 28.738 -0.070 0.000 0.903 32 Q HN 0.276 nan 8.270 nan 0.000 0.433 33 L N -0.043 121.075 121.223 -0.175 0.000 2.156 33 L HA -0.077 4.253 4.340 -0.016 0.000 0.208 33 L C 2.421 179.164 176.870 -0.212 0.000 1.095 33 L CA 0.687 55.347 54.840 -0.299 0.000 0.770 33 L CB -0.409 41.257 42.059 -0.655 0.000 0.914 33 L HN 0.200 nan 8.230 nan 0.000 0.439 34 A N -0.229 122.530 122.820 -0.103 0.000 1.930 34 A HA -0.226 4.085 4.320 -0.016 0.000 0.217 34 A C 2.176 179.757 177.584 -0.005 0.000 1.175 34 A CA 1.682 53.723 52.037 0.007 0.000 0.627 34 A CB -0.352 18.677 19.000 0.047 0.000 0.815 34 A HN 0.338 nan 8.150 nan 0.000 0.443 35 E N 0.441 120.625 120.200 -0.025 0.000 2.051 35 E HA -0.132 4.209 4.350 -0.016 0.000 0.192 35 E C 1.839 178.426 176.600 -0.022 0.000 0.991 35 E CA 1.317 57.705 56.400 -0.020 0.000 0.799 35 E CB -0.458 29.227 29.700 -0.025 0.000 0.748 35 E HN 0.598 nan 8.360 nan 0.000 0.449 36 L N 0.397 121.595 121.223 -0.042 0.000 2.083 36 L HA -0.175 4.156 4.340 -0.016 0.000 0.209 36 L C 2.471 179.333 176.870 -0.012 0.000 1.083 36 L CA 1.576 56.394 54.840 -0.035 0.000 0.752 36 L CB -0.500 41.525 42.059 -0.057 0.000 0.899 36 L HN 0.206 nan 8.230 nan 0.000 0.433 37 E N -0.182 120.017 120.200 -0.002 0.000 2.058 37 E HA -0.255 4.085 4.350 -0.016 0.000 0.194 37 E C 2.344 178.962 176.600 0.030 0.000 0.997 37 E CA 0.999 57.419 56.400 0.033 0.000 0.801 37 E CB -0.120 29.624 29.700 0.073 0.000 0.746 37 E HN 0.330 nan 8.360 nan 0.000 0.450 38 R N 0.983 121.496 120.500 0.021 0.000 2.092 38 R HA -0.106 4.225 4.340 -0.016 0.000 0.231 38 R C 2.421 178.730 176.300 0.014 0.000 1.119 38 R CA 1.113 57.224 56.100 0.020 0.000 0.970 38 R CB -0.058 30.251 30.300 0.015 0.000 0.864 38 R HN 0.029 nan 8.270 nan 0.000 0.440 39 R N -0.044 120.461 120.500 0.007 0.000 2.090 39 R HA -0.100 4.231 4.340 -0.016 0.000 0.228 39 R C 0.396 176.700 176.300 0.007 0.000 1.110 39 R CA 1.894 57.996 56.100 0.004 0.000 0.973 39 R CB 0.107 30.405 30.300 -0.004 0.000 0.869 39 R HN 0.092 nan 8.270 nan 0.000 0.440 40 D N -0.364 120.042 120.400 0.010 0.000 2.398 40 D HA 0.030 4.660 4.640 -0.016 0.000 0.210 40 D C -0.483 175.831 176.300 0.023 0.000 1.094 40 D CA 0.060 54.067 54.000 0.013 0.000 0.839 40 D CB 0.132 40.938 40.800 0.009 0.000 0.963 40 D HN 0.178 nan 8.370 nan 0.000 0.506 41 N N 0.358 119.074 118.700 0.027 0.000 2.708 41 N HA -0.177 4.553 4.740 -0.016 0.000 0.255 41 N C -0.845 174.691 175.510 0.044 0.000 1.046 41 N CA 0.790 53.861 53.050 0.035 0.000 0.715 41 N CB -1.098 37.409 38.487 0.034 0.000 0.895 41 N HN 0.110 nan 8.380 nan 0.000 0.545 42 V N -2.127 117.818 119.914 0.052 0.000 3.141 42 V HA 0.822 4.932 4.120 -0.016 0.000 0.312 42 V C 0.100 176.254 176.094 0.101 0.000 1.157 42 V CA -1.173 61.171 62.300 0.072 0.000 1.041 42 V CB 2.266 34.127 31.823 0.063 0.000 1.071 42 V HN 0.080 nan 8.190 nan 0.000 0.441 43 L N 1.940 123.256 121.223 0.154 0.000 2.341 43 L HA 0.635 4.965 4.340 -0.016 0.000 0.278 43 L C -0.843 176.212 176.870 0.308 0.000 1.005 43 L CA -0.389 54.594 54.840 0.237 0.000 0.818 43 L CB 1.862 44.059 42.059 0.230 0.000 1.259 43 L HN 0.547 nan 8.230 nan 0.000 0.418 44 I N 2.381 123.120 120.570 0.282 0.000 2.355 44 I HA 0.449 4.610 4.170 -0.016 0.000 0.288 44 I C 0.484 176.712 176.117 0.184 0.000 0.999 44 I CA -0.184 61.211 61.300 0.158 0.000 1.163 44 I CB 1.669 39.711 38.000 0.069 0.000 1.316 44 I HN 0.627 nan 8.210 nan 0.000 0.454 45 G N 6.710 115.367 108.800 -0.239 0.000 2.372 45 G HA2 0.680 4.631 3.960 -0.016 0.000 0.323 45 G HA3 0.680 4.631 3.960 -0.016 0.000 0.323 45 G C -1.497 173.300 174.900 -0.173 0.000 1.152 45 G CA -0.371 44.570 45.100 -0.265 0.000 0.906 45 G HN 0.444 nan 8.290 nan 0.000 0.460 46 L N 2.226 123.447 121.223 -0.003 0.000 2.464 46 L HA 0.725 5.055 4.340 -0.016 0.000 0.266 46 L C -1.990 174.922 176.870 0.070 0.000 0.965 46 L CA -1.051 53.791 54.840 0.003 0.000 0.833 46 L CB 2.186 44.245 42.059 0.000 0.000 1.296 46 L HN 0.550 nan 8.230 nan 0.000 0.405 47 Y N 4.510 124.789 120.300 -0.036 0.000 2.327 47 Y HA 0.810 5.351 4.550 -0.016 0.000 0.325 47 Y C -0.862 175.024 175.900 -0.023 0.000 0.999 47 Y CA -0.435 57.656 58.100 -0.014 0.000 1.195 47 Y CB 1.662 40.120 38.460 -0.003 0.000 1.132 47 Y HN 0.836 nan 8.280 nan 0.000 0.455 48 A N 4.481 127.113 122.820 -0.313 0.000 2.343 48 A HA 0.934 5.244 4.320 -0.016 0.000 0.308 48 A C -1.419 176.029 177.584 -0.226 0.000 1.092 48 A CA -0.184 51.766 52.037 -0.146 0.000 0.751 48 A CB 0.797 19.724 19.000 -0.121 0.000 1.203 48 A HN 1.025 nan 8.150 nan 0.000 0.452 49 A N 2.447 125.250 122.820 -0.028 0.000 2.393 49 A HA 0.676 4.986 4.320 -0.016 0.000 0.306 49 A C -0.629 176.973 177.584 0.029 0.000 1.050 49 A CA -0.727 51.316 52.037 0.012 0.000 0.724 49 A CB 1.031 20.143 19.000 0.187 0.000 1.248 49 A HN 0.769 nan 8.150 nan 0.000 0.424 50 N N 2.607 121.317 118.700 0.016 0.000 2.411 50 N HA 0.179 4.910 4.740 -0.016 0.000 0.259 50 N C 0.581 176.112 175.510 0.035 0.000 1.103 50 N CA -0.233 52.835 53.050 0.029 0.000 0.954 50 N CB 0.645 39.148 38.487 0.026 0.000 1.085 50 N HN 0.641 nan 8.380 nan 0.000 0.485 51 L N 2.638 123.879 121.223 0.031 0.000 2.376 51 L HA -0.086 4.244 4.340 -0.016 0.000 0.219 51 L C 1.953 178.838 176.870 0.025 0.000 1.133 51 L CA 0.787 55.645 54.840 0.029 0.000 0.816 51 L CB -0.028 42.040 42.059 0.016 0.000 0.933 51 L HN 0.588 nan 8.230 nan 0.000 0.449 52 Q N -0.623 119.190 119.800 0.022 0.000 2.165 52 Q HA -0.074 4.256 4.340 -0.016 0.000 0.197 52 Q C 2.415 178.427 176.000 0.020 0.000 0.952 52 Q CA 1.463 57.278 55.803 0.020 0.000 0.848 52 Q CB 0.225 28.973 28.738 0.017 0.000 0.931 52 Q HN 0.523 nan 8.270 nan 0.000 0.470 53 S N -1.430 114.283 115.700 0.022 0.000 2.478 53 S HA 0.151 4.612 4.470 -0.016 0.000 0.222 53 S C 1.553 176.164 174.600 0.019 0.000 1.008 53 S CA 0.568 58.779 58.200 0.019 0.000 0.928 53 S CB 0.548 63.759 63.200 0.017 0.000 0.781 53 S HN 0.492 nan 8.310 nan 0.000 0.518 54 G N 1.297 110.112 108.800 0.025 0.000 2.179 54 G HA2 -0.255 3.696 3.960 -0.016 0.000 0.260 54 G HA3 -0.255 3.696 3.960 -0.016 0.000 0.260 54 G C 0.187 175.103 174.900 0.026 0.000 0.977 54 G CA 0.075 45.194 45.100 0.031 0.000 0.641 54 G HN 0.537 nan 8.290 nan 0.000 0.533 55 R N 0.654 121.161 120.500 0.012 0.000 2.537 55 R HA 0.432 4.763 4.340 -0.016 0.000 0.280 55 R C 0.800 177.082 176.300 -0.031 0.000 1.058 55 R CA 0.313 56.409 56.100 -0.007 0.000 1.057 55 R CB 0.411 30.704 30.300 -0.011 0.000 0.973 55 R HN 0.687 nan 8.270 nan 0.000 0.438 56 R N 2.617 123.077 120.500 -0.067 0.000 2.795 56 R HA 0.612 4.943 4.340 -0.016 0.000 0.275 56 R C -0.819 175.358 176.300 -0.205 0.000 0.981 56 R CA -0.696 55.295 56.100 -0.181 0.000 0.917 56 R CB 1.246 31.425 30.300 -0.203 0.000 1.202 56 R HN 0.348 nan 8.270 nan 0.000 0.469 57 I N 1.143 121.531 120.570 -0.302 0.000 2.686 57 I HA 0.519 4.680 4.170 -0.016 0.000 0.295 57 I C -0.842 175.100 176.117 -0.292 0.000 1.114 57 I CA -0.803 60.367 61.300 -0.217 0.000 1.038 57 I CB 2.756 40.668 38.000 -0.147 0.000 1.238 57 I HN 0.773 nan 8.210 nan 0.000 0.420 58 T N 3.869 118.335 114.554 -0.146 0.000 2.956 58 T HA 0.469 4.810 4.350 -0.016 0.000 0.312 58 T C -1.265 173.477 174.700 0.070 0.000 1.151 58 T CA -0.416 61.637 62.100 -0.078 0.000 1.024 58 T CB 2.034 70.861 68.868 -0.068 0.000 1.140 58 T HN 0.641 nan 8.240 nan 0.000 0.473 62 P HA -0.079 nan 4.420 nan 0.000 0.226 62 P C -0.042 177.341 177.300 0.138 0.000 1.153 62 P CA 1.126 64.318 63.100 0.153 0.000 0.777 62 P CB 0.344 32.158 31.700 0.191 0.000 0.794 63 D N -0.672 119.791 120.400 0.105 0.000 2.431 63 D HA 0.117 4.747 4.640 -0.016 0.000 0.213 63 D C 0.333 176.674 176.300 0.069 0.000 1.130 63 D CA 0.065 54.112 54.000 0.079 0.000 0.834 63 D CB 0.603 41.431 40.800 0.048 0.000 0.985 63 D HN 0.305 nan 8.370 nan 0.000 0.504 64 E N 0.890 121.155 120.200 0.108 0.000 2.319 64 E HA 0.276 4.616 4.350 -0.016 0.000 0.268 64 E C 0.154 176.784 176.600 0.050 0.000 1.050 64 E CA -0.444 55.973 56.400 0.028 0.000 0.878 64 E CB 1.923 31.591 29.700 -0.054 0.000 1.066 64 E HN 0.042 nan 8.360 nan 0.000 0.406 65 M N 3.136 122.658 119.600 -0.130 0.000 2.188 65 M HA 0.399 4.870 4.480 -0.016 0.000 0.357 65 M C -1.735 174.416 176.300 -0.249 0.000 1.204 65 M CA -0.135 55.124 55.300 -0.069 0.000 1.095 65 M CB 0.340 32.897 32.600 -0.071 0.000 1.604 65 M HN 0.403 nan 8.290 nan 0.000 0.464 66 F N 2.709 122.649 119.950 -0.016 0.000 2.565 66 F HA 0.648 5.166 4.527 -0.016 0.000 0.313 66 F C 0.231 176.022 175.800 -0.014 0.000 1.091 66 F CA -0.892 57.097 58.000 -0.018 0.000 0.915 66 F CB 1.850 40.845 39.000 -0.008 0.000 1.208 66 F HN 0.774 nan 8.300 nan 0.000 0.453 67 A N 3.996 126.907 122.820 0.152 0.000 2.546 67 A HA 0.234 4.545 4.320 -0.016 0.000 0.243 67 A C 1.113 178.767 177.584 0.117 0.000 1.063 67 A CA -0.100 51.998 52.037 0.101 0.000 0.757 67 A CB -0.051 18.998 19.000 0.081 0.000 0.991 67 A HN 0.973 nan 8.150 nan 0.000 0.503 68 M N 1.802 121.455 119.600 0.087 0.000 2.447 68 M HA 0.129 4.600 4.480 -0.016 0.000 0.264 68 M C 1.046 177.404 176.300 0.098 0.000 1.095 68 M CA 0.580 55.927 55.300 0.079 0.000 1.125 68 M CB -1.212 31.426 32.600 0.063 0.000 1.389 68 M HN 0.639 nan 8.290 nan 0.000 0.459 69 C N 0.425 119.799 119.300 0.125 0.000 0.168 69 C HA -0.263 4.187 4.460 -0.016 0.000 0.017 69 C C 2.223 177.358 174.990 0.243 0.000 0.171 69 C CA 0.860 59.972 59.018 0.157 0.000 0.499 69 C CB -1.970 25.831 27.740 0.102 0.000 3.212 69 C HN 0.728 nan 8.230 nan 0.000 1.118 70 S N 1.016 116.797 115.700 0.135 0.000 2.500 70 S HA -0.116 4.345 4.470 -0.016 0.000 0.239 70 S C 1.718 176.252 174.600 -0.110 0.000 0.989 70 S CA 1.691 59.898 58.200 0.012 0.000 0.951 70 S CB -0.545 62.635 63.200 -0.032 0.000 0.759 70 S HN 1.001 nan 8.310 nan 0.000 0.523 71 T N 0.491 115.035 114.554 -0.017 0.000 2.946 71 T HA -0.153 4.187 4.350 -0.016 0.000 0.271 71 T C 1.505 176.191 174.700 -0.024 0.000 1.104 71 T CA 1.038 63.121 62.100 -0.028 0.000 1.114 71 T CB -0.885 67.931 68.868 -0.087 0.000 0.867 71 T HN 0.605 nan 8.240 nan 0.000 0.513 72 F N 1.503 121.406 119.950 -0.078 0.000 2.451 72 F HA 0.302 4.819 4.527 -0.016 0.000 0.299 72 F C 1.936 177.704 175.800 -0.053 0.000 1.101 72 F CA 0.075 57.991 58.000 -0.140 0.000 1.436 72 F CB -0.483 38.461 39.000 -0.094 0.000 1.074 72 F HN 0.042 nan 8.300 nan 0.000 0.553 73 K N 1.073 120.932 120.400 -0.902 0.000 2.147 73 K HA -0.053 4.257 4.320 -0.016 0.000 0.205 73 K C 2.494 178.964 176.600 -0.217 0.000 1.049 73 K CA 1.169 57.068 56.287 -0.648 0.000 0.936 73 K CB -0.847 31.314 32.500 -0.564 0.000 0.722 73 K HN 0.494 nan 8.250 nan 0.000 0.446 74 G N 0.358 109.114 108.800 -0.073 0.000 2.440 74 G HA2 -0.253 3.697 3.960 -0.016 0.000 0.218 74 G HA3 -0.253 3.697 3.960 -0.016 0.000 0.218 74 G C 1.296 176.185 174.900 -0.019 0.000 1.154 74 G CA 0.788 45.861 45.100 -0.046 0.000 0.767 74 G HN 0.340 nan 8.290 nan 0.000 0.552 75 Y N 0.037 120.212 120.300 -0.207 0.000 2.224 75 Y HA -0.143 4.398 4.550 -0.015 0.000 0.289 75 Y C 3.080 178.665 175.900 -0.524 0.000 1.146 75 Y CA 0.295 58.211 58.100 -0.307 0.000 1.182 75 Y CB -0.070 38.404 38.460 0.024 0.000 0.983 75 Y HN 0.049 nan 8.280 nan 0.000 0.524 76 V N 0.073 119.940 119.914 -0.077 0.000 2.233 76 V HA -0.374 3.736 4.120 -0.016 0.000 0.247 76 V C 2.536 178.543 176.094 -0.145 0.000 1.050 76 V CA 1.912 64.150 62.300 -0.102 0.000 1.010 76 V CB -1.250 30.563 31.823 -0.017 0.000 0.637 76 V HN 0.474 nan 8.190 nan 0.000 0.444 77 A N -0.127 122.638 122.820 -0.093 0.000 1.908 77 A HA -0.142 4.169 4.320 -0.016 0.000 0.218 77 A C 2.417 179.982 177.584 -0.033 0.000 1.181 77 A CA 2.212 54.250 52.037 0.001 0.000 0.627 77 A CB -0.843 18.213 19.000 0.092 0.000 0.818 77 A HN 0.607 nan 8.150 nan 0.000 0.445 78 A N -0.258 122.461 122.820 -0.169 0.000 1.908 78 A HA -0.176 4.134 4.320 -0.016 0.000 0.218 78 A C 2.192 179.593 177.584 -0.305 0.000 1.181 78 A CA 2.181 54.084 52.037 -0.223 0.000 0.627 78 A CB -0.413 18.429 19.000 -0.264 0.000 0.818 78 A HN 0.474 nan 8.150 nan 0.000 0.445 79 R N -0.324 119.835 120.500 -0.569 0.000 2.115 79 R HA -0.012 4.319 4.340 -0.016 0.000 0.226 79 R C 1.778 178.022 176.300 -0.094 0.000 1.100 79 R CA 1.722 57.596 56.100 -0.376 0.000 0.980 79 R CB -0.936 29.086 30.300 -0.463 0.000 0.875 79 R HN 0.254 nan 8.270 nan 0.000 0.445 80 V N 0.975 120.850 119.914 -0.066 0.000 2.237 80 V HA -0.267 3.843 4.120 -0.016 0.000 0.245 80 V C 2.346 178.471 176.094 0.051 0.000 1.046 80 V CA 2.095 64.407 62.300 0.020 0.000 1.007 80 V CB -0.570 31.285 31.823 0.052 0.000 0.638 80 V HN 0.307 nan 8.190 nan 0.000 0.445 81 L N -0.574 120.681 121.223 0.053 0.000 2.034 81 L HA -0.362 3.968 4.340 -0.016 0.000 0.217 81 L C 2.681 179.574 176.870 0.038 0.000 1.077 81 L CA 2.103 56.959 54.840 0.028 0.000 0.769 81 L CB -0.777 41.268 42.059 -0.023 0.000 0.890 81 L HN 0.413 nan 8.230 nan 0.000 0.435 82 Q N -0.609 119.230 119.800 0.065 0.000 2.061 82 Q HA -0.237 4.094 4.340 -0.016 0.000 0.204 82 Q C 2.345 178.473 176.000 0.213 0.000 0.984 82 Q CA 1.885 57.777 55.803 0.148 0.000 0.846 82 Q CB -0.097 28.759 28.738 0.197 0.000 0.902 82 Q HN 0.533 nan 8.270 nan 0.000 0.421 83 M N -0.734 118.953 119.600 0.144 0.000 2.175 83 M HA -0.115 4.356 4.480 -0.016 0.000 0.264 83 M C 2.257 178.635 176.300 0.130 0.000 1.063 83 M CA 1.265 56.651 55.300 0.142 0.000 1.119 83 M CB -0.177 32.474 32.600 0.085 0.000 1.377 83 M HN 0.197 nan 8.290 nan 0.000 0.415 84 A N 0.413 123.286 122.820 0.088 0.000 1.933 84 A HA -0.169 4.142 4.320 -0.016 0.000 0.218 84 A C 1.948 179.546 177.584 0.024 0.000 1.175 84 A CA 1.596 53.667 52.037 0.058 0.000 0.628 84 A CB -0.638 18.391 19.000 0.049 0.000 0.814 84 A HN 0.516 nan 8.150 nan 0.000 0.444 85 E N -0.879 119.316 120.200 -0.009 0.000 2.070 85 E HA -0.245 4.096 4.350 -0.016 0.000 0.197 85 E C 1.521 177.989 176.600 -0.219 0.000 1.004 85 E CA 1.747 58.056 56.400 -0.152 0.000 0.805 85 E CB -0.266 29.275 29.700 -0.265 0.000 0.744 85 E HN 0.879 nan 8.360 nan 0.000 0.451 86 H N -1.572 117.506 119.070 0.012 0.000 2.539 86 H HA 0.198 4.751 4.556 -0.005 0.000 0.267 86 H C 1.061 176.398 175.328 0.014 0.000 0.982 86 H CA 0.510 56.565 56.048 0.012 0.000 1.146 86 H CB 0.834 30.605 29.762 0.016 0.000 1.382 86 H HN 0.329 nan 8.280 nan 0.000 0.577 87 G N 1.169 110.028 108.800 0.099 0.000 2.143 87 G HA2 -0.419 3.531 3.960 -0.016 0.000 0.248 87 G HA3 -0.419 3.531 3.960 -0.016 0.000 0.248 87 G C 1.095 176.038 174.900 0.072 0.000 0.991 87 G CA 0.759 45.900 45.100 0.068 0.000 0.689 87 G HN 0.526 nan 8.290 nan 0.000 0.522 88 E N 0.174 120.427 120.200 0.089 0.000 2.072 88 E HA 0.155 4.495 4.350 -0.016 0.000 0.190 88 E C 1.584 178.219 176.600 0.058 0.000 0.982 88 E CA 1.366 57.807 56.400 0.068 0.000 0.803 88 E CB -0.045 29.695 29.700 0.068 0.000 0.755 88 E HN 1.044 nan 8.360 nan 0.000 0.453 89 I N -3.208 117.399 120.570 0.062 0.000 3.294 89 I HA 0.555 4.716 4.170 -0.016 0.000 0.311 89 I C -0.523 175.627 176.117 0.055 0.000 1.111 89 I CA -1.396 59.938 61.300 0.056 0.000 0.976 89 I CB 2.034 40.069 38.000 0.058 0.000 1.260 89 I HN -0.121 nan 8.210 nan 0.000 0.474 90 S N 1.147 116.879 115.700 0.052 0.000 2.532 90 S HA 0.427 4.887 4.470 -0.016 0.000 0.299 90 S C 0.528 175.165 174.600 0.061 0.000 1.105 90 S CA -0.610 57.621 58.200 0.051 0.000 1.018 90 S CB 1.417 64.642 63.200 0.042 0.000 1.021 90 S HN 0.630 nan 8.310 nan 0.000 0.483 91 L N 3.482 124.750 121.223 0.074 0.000 2.197 91 L HA -0.081 4.250 4.340 -0.016 0.000 0.215 91 L C 1.806 178.724 176.870 0.080 0.000 1.095 91 L CA 2.048 56.948 54.840 0.100 0.000 0.764 91 L CB -0.872 41.270 42.059 0.138 0.000 0.897 91 L HN 0.864 nan 8.230 nan 0.000 0.436 92 D N -2.997 117.441 120.400 0.062 0.000 2.349 92 D HA -0.017 4.614 4.640 -0.016 0.000 0.214 92 D C 0.460 176.786 176.300 0.042 0.000 1.063 92 D CA -0.312 53.717 54.000 0.049 0.000 0.847 92 D CB -0.718 40.109 40.800 0.044 0.000 0.933 92 D HN 0.117 nan 8.370 nan 0.000 0.513 93 N N 1.715 120.442 118.700 0.045 0.000 2.293 93 N HA -0.015 4.715 4.740 -0.016 0.000 0.253 93 N C 0.085 175.621 175.510 0.044 0.000 1.248 93 N CA 0.375 53.452 53.050 0.044 0.000 0.845 93 N CB 0.476 38.991 38.487 0.047 0.000 1.073 93 N HN 0.224 nan 8.380 nan 0.000 0.464 94 R N 0.864 121.393 120.500 0.048 0.000 2.486 94 R HA 0.602 4.932 4.340 -0.016 0.000 0.286 94 R C -0.693 175.650 176.300 0.071 0.000 0.999 94 R CA -0.801 55.332 56.100 0.055 0.000 0.993 94 R CB 1.193 31.530 30.300 0.061 0.000 1.084 94 R HN 0.187 nan 8.270 nan 0.000 0.487 95 V N 3.228 123.186 119.914 0.073 0.000 2.709 95 V HA 0.283 4.393 4.120 -0.016 0.000 0.308 95 V C -0.783 175.384 176.094 0.122 0.000 1.062 95 V CA -0.906 61.452 62.300 0.095 0.000 0.901 95 V CB 1.808 33.669 31.823 0.062 0.000 1.003 95 V HN 0.572 nan 8.190 nan 0.000 0.425 96 F N 4.514 124.469 119.950 0.009 0.000 2.438 96 F HA 0.485 5.002 4.527 -0.017 0.000 0.356 96 F C 0.277 176.080 175.800 0.004 0.000 1.099 96 F CA -0.209 57.794 58.000 0.005 0.000 1.185 96 F CB 1.141 40.143 39.000 0.003 0.000 1.115 96 F HN 0.289 nan 8.300 nan 0.000 0.526 97 V N 6.002 125.486 119.914 -0.717 0.000 2.322 97 V HA 0.080 4.190 4.120 -0.016 0.000 0.258 97 V C -0.109 175.559 176.094 -0.712 0.000 1.074 97 V CA -0.673 61.313 62.300 -0.523 0.000 0.909 97 V CB 0.288 31.904 31.823 -0.345 0.000 1.090 97 V HN 0.588 nan 8.190 nan 0.000 0.486 98 D N 3.965 124.174 120.400 -0.319 0.000 2.348 98 D HA 0.329 4.959 4.640 -0.016 0.000 0.253 98 D C 1.146 177.394 176.300 -0.088 0.000 1.161 98 D CA 0.352 54.297 54.000 -0.091 0.000 0.876 98 D CB 2.051 42.923 40.800 0.119 0.000 1.160 98 D HN 0.505 nan 8.370 nan 0.000 0.459 99 A N 4.344 127.126 122.820 -0.063 0.000 1.986 99 A HA -0.208 4.102 4.320 -0.016 0.000 0.220 99 A C 1.657 179.231 177.584 -0.018 0.000 1.171 99 A CA 1.441 53.454 52.037 -0.040 0.000 0.640 99 A CB -0.160 18.829 19.000 -0.017 0.000 0.811 99 A HN 0.663 nan 8.150 nan 0.000 0.451 100 D N -0.197 120.204 120.400 0.001 0.000 2.224 100 D HA 0.035 4.665 4.640 -0.016 0.000 0.205 100 D C 1.922 178.216 176.300 -0.011 0.000 0.965 100 D CA 1.208 55.208 54.000 0.001 0.000 0.852 100 D CB -0.174 40.633 40.800 0.012 0.000 0.947 100 D HN 0.477 nan 8.370 nan 0.000 0.494 101 A N 0.403 123.215 122.820 -0.014 0.000 2.238 101 A HA 0.035 4.346 4.320 -0.016 0.000 0.208 101 A C 0.870 178.445 177.584 -0.017 0.000 1.177 101 A CA -0.043 51.981 52.037 -0.021 0.000 0.804 101 A CB -0.049 18.941 19.000 -0.017 0.000 0.823 101 A HN 0.034 nan 8.150 nan 0.000 0.482 102 L N -0.375 120.836 121.223 -0.020 0.000 2.439 102 L HA 0.428 4.759 4.340 -0.016 0.000 0.269 102 L C 0.166 177.035 176.870 -0.002 0.000 1.179 102 L CA 0.146 54.977 54.840 -0.015 0.000 0.828 102 L CB 1.229 43.273 42.059 -0.024 0.000 1.106 102 L HN 0.039 nan 8.230 nan 0.000 0.467 103 V N 4.201 124.120 119.914 0.009 0.000 3.114 103 V HA 0.597 4.708 4.120 -0.016 0.000 0.308 103 V C -2.246 173.860 176.094 0.020 0.000 1.168 103 V CA -1.787 60.526 62.300 0.021 0.000 1.015 103 V CB 2.828 34.676 31.823 0.042 0.000 1.050 103 V HN 0.692 nan 8.190 nan 0.000 0.433 104 P HA 0.177 nan 4.420 nan 0.000 0.269 104 P C -0.487 176.825 177.300 0.021 0.000 1.217 104 P CA 0.302 63.413 63.100 0.018 0.000 0.783 104 P CB 0.070 31.782 31.700 0.019 0.000 0.898 105 N N -1.090 117.617 118.700 0.012 0.000 2.726 105 N HA -0.134 4.596 4.740 -0.016 0.000 0.253 105 N C -0.975 174.538 175.510 0.005 0.000 1.059 105 N CA 0.988 54.044 53.050 0.009 0.000 0.701 105 N CB -2.116 36.381 38.487 0.017 0.000 0.899 105 N HN 0.215 nan 8.380 nan 0.000 0.548 106 S N -0.306 115.392 115.700 -0.002 0.000 2.139 106 S HA 0.240 4.701 4.470 -0.016 0.000 0.183 106 S C -1.405 173.182 174.600 -0.021 0.000 1.473 106 S CA -0.852 57.341 58.200 -0.011 0.000 1.263 106 S CB 1.391 64.586 63.200 -0.009 0.000 1.170 106 S HN 0.221 nan 8.310 nan 0.000 0.430 107 P HA -0.088 nan 4.420 nan 0.000 0.215 107 P C 1.367 178.648 177.300 -0.033 0.000 1.153 107 P CA 0.998 64.083 63.100 -0.025 0.000 0.853 107 P CB 0.037 31.724 31.700 -0.022 0.000 0.788 108 V N 0.461 120.350 119.914 -0.041 0.000 2.446 108 V HA -0.143 3.967 4.120 -0.016 0.000 0.244 108 V C 2.871 178.931 176.094 -0.056 0.000 1.039 108 V CA 2.459 64.729 62.300 -0.051 0.000 1.045 108 V CB -2.209 29.576 31.823 -0.063 0.000 0.681 108 V HN 0.238 nan 8.190 nan 0.000 0.459 109 T N -1.146 113.374 114.554 -0.057 0.000 2.746 109 T HA -0.228 4.113 4.350 -0.016 0.000 0.267 109 T C 1.665 176.323 174.700 -0.070 0.000 1.039 109 T CA 1.631 63.691 62.100 -0.067 0.000 1.142 109 T CB -0.463 68.370 68.868 -0.059 0.000 0.866 109 T HN 0.527 nan 8.240 nan 0.000 0.444 110 E N 1.863 122.032 120.200 -0.053 0.000 2.086 110 E HA -0.178 4.163 4.350 -0.016 0.000 0.200 110 E C 2.551 179.120 176.600 -0.051 0.000 1.012 110 E CA 1.343 57.714 56.400 -0.048 0.000 0.812 110 E CB -0.494 29.186 29.700 -0.033 0.000 0.743 110 E HN 0.693 nan 8.360 nan 0.000 0.453 111 A N 0.425 123.216 122.820 -0.047 0.000 2.070 111 A HA -0.126 4.185 4.320 -0.016 0.000 0.220 111 A C 2.019 179.571 177.584 -0.052 0.000 1.159 111 A CA 1.329 53.340 52.037 -0.043 0.000 0.656 111 A CB -0.107 18.870 19.000 -0.038 0.000 0.800 111 A HN -0.012 nan 8.150 nan 0.000 0.453 112 R N -1.176 119.280 120.500 -0.072 0.000 2.565 112 R HA 0.435 4.765 4.340 -0.016 0.000 0.347 112 R C 0.318 176.531 176.300 -0.145 0.000 1.010 112 R CA 0.530 56.575 56.100 -0.091 0.000 1.126 112 R CB 0.040 30.286 30.300 -0.090 0.000 1.331 112 R HN 0.323 nan 8.270 nan 0.000 0.552 113 A N -0.017 122.722 122.820 -0.134 0.000 2.546 113 A HA 0.419 4.729 4.320 -0.016 0.000 0.243 113 A C 1.296 178.767 177.584 -0.189 0.000 1.063 113 A CA 0.960 52.891 52.037 -0.177 0.000 0.757 113 A CB -0.381 18.555 19.000 -0.107 0.000 0.991 113 A HN 0.621 nan 8.150 nan 0.000 0.503 114 G N 0.460 109.056 108.800 -0.339 0.000 2.176 114 G HA2 0.156 4.106 3.960 -0.016 0.000 0.253 114 G HA3 0.156 4.106 3.960 -0.016 0.000 0.253 114 G C 0.509 175.338 174.900 -0.119 0.000 0.979 114 G CA 0.888 45.887 45.100 -0.169 0.000 0.641 114 G HN 2.194 nan 8.290 nan 0.000 0.530 115 A N -0.665 121.977 122.820 -0.297 0.000 2.578 115 A HA 0.914 5.225 4.320 -0.016 0.000 0.255 115 A C -0.223 177.247 177.584 -0.191 0.000 1.251 115 A CA -0.184 51.796 52.037 -0.096 0.000 0.882 115 A CB 0.921 19.899 19.000 -0.035 0.000 1.416 115 A HN 0.398 nan 8.150 nan 0.000 0.462 116 E N -0.381 119.816 120.200 -0.004 0.000 2.227 116 E HA 0.625 4.965 4.350 -0.016 0.000 0.268 116 E C -1.182 175.407 176.600 -0.019 0.000 0.907 116 E CA -0.355 56.056 56.400 0.018 0.000 0.786 116 E CB 2.043 31.810 29.700 0.112 0.000 1.191 116 E HN 0.548 nan 8.360 nan 0.000 0.411 117 M N 0.975 120.559 119.600 -0.026 0.000 2.716 117 M HA 0.338 4.808 4.480 -0.016 0.000 0.307 117 M C -0.043 176.252 176.300 -0.008 0.000 1.223 117 M CA -0.849 54.433 55.300 -0.029 0.000 0.871 117 M CB 2.284 34.851 32.600 -0.055 0.000 1.739 117 M HN 0.600 nan 8.290 nan 0.000 0.475 118 T N -1.200 113.347 114.554 -0.012 0.000 2.847 118 T HA 0.306 4.647 4.350 -0.016 0.000 0.279 118 T C 0.898 175.592 174.700 -0.010 0.000 0.984 118 T CA -0.858 61.244 62.100 0.004 0.000 0.988 118 T CB 0.820 69.696 68.868 0.013 0.000 1.040 118 T HN 0.422 nan 8.240 nan 0.000 0.528 119 L N 1.226 122.457 121.223 0.012 0.000 2.079 119 L HA 0.040 4.370 4.340 -0.016 0.000 0.210 119 L C 2.959 179.813 176.870 -0.027 0.000 1.081 119 L CA 2.120 56.965 54.840 0.009 0.000 0.752 119 L CB -1.943 40.142 42.059 0.044 0.000 0.896 119 L HN 0.991 nan 8.230 nan 0.000 0.433 120 A N -0.880 121.941 122.820 0.002 0.000 1.902 120 A HA -0.217 4.094 4.320 -0.016 0.000 0.217 120 A C 2.216 179.623 177.584 -0.294 0.000 1.181 120 A CA 1.606 53.615 52.037 -0.047 0.000 0.623 120 A CB -0.467 18.620 19.000 0.144 0.000 0.818 120 A HN 0.508 nan 8.150 nan 0.000 0.443 121 E N -0.208 119.889 120.200 -0.171 0.000 2.110 121 E HA -0.152 4.188 4.350 -0.016 0.000 0.193 121 E C 1.902 178.370 176.600 -0.220 0.000 0.988 121 E CA 1.161 57.443 56.400 -0.196 0.000 0.804 121 E CB -0.290 29.345 29.700 -0.109 0.000 0.745 121 E HN 0.636 nan 8.360 nan 0.000 0.458 122 L N 0.192 121.314 121.223 -0.168 0.000 2.093 122 L HA -0.179 4.151 4.340 -0.016 0.000 0.208 122 L C 2.548 179.302 176.870 -0.194 0.000 1.085 122 L CA 0.543 55.300 54.840 -0.138 0.000 0.755 122 L CB -0.302 41.714 42.059 -0.072 0.000 0.904 122 L HN 0.302 nan 8.230 nan 0.000 0.435 123 C N -0.190 118.942 119.300 -0.280 0.000 2.436 123 C HA -0.174 4.277 4.460 -0.016 0.000 0.277 123 C C 2.877 177.579 174.990 -0.480 0.000 1.241 123 C CA 0.804 59.612 59.018 -0.350 0.000 1.721 123 C CB -0.815 26.655 27.740 -0.449 0.000 2.043 123 C HN 0.543 nan 8.230 nan 0.000 0.472 124 Q N 0.821 120.178 119.800 -0.739 0.000 2.124 124 Q HA -0.114 4.217 4.340 -0.016 0.000 0.202 124 Q C 2.454 178.272 176.000 -0.304 0.000 0.977 124 Q CA 1.632 57.069 55.803 -0.609 0.000 0.850 124 Q CB -0.401 27.934 28.738 -0.671 0.000 0.901 124 Q HN 0.737 nan 8.270 nan 0.000 0.429 125 A N 1.596 124.270 122.820 -0.243 0.000 1.883 125 A HA -0.176 4.135 4.320 -0.016 0.000 0.217 125 A C 2.374 179.883 177.584 -0.125 0.000 1.186 125 A CA 1.767 53.714 52.037 -0.150 0.000 0.624 125 A CB -0.879 18.049 19.000 -0.121 0.000 0.822 125 A HN 0.407 nan 8.150 nan 0.000 0.444 126 A N -0.490 122.248 122.820 -0.137 0.000 1.902 126 A HA -0.020 4.290 4.320 -0.016 0.000 0.217 126 A C 2.187 179.701 177.584 -0.117 0.000 1.181 126 A CA 1.573 53.537 52.037 -0.121 0.000 0.623 126 A CB -0.556 18.363 19.000 -0.134 0.000 0.818 126 A HN 0.475 nan 8.150 nan 0.000 0.443 127 L N -1.561 119.593 121.223 -0.115 0.000 2.131 127 L HA -0.134 4.196 4.340 -0.016 0.000 0.206 127 L C 2.765 179.613 176.870 -0.036 0.000 1.087 127 L CA 1.255 56.060 54.840 -0.057 0.000 0.767 127 L CB -0.379 41.675 42.059 -0.008 0.000 0.917 127 L HN 0.425 nan 8.230 nan 0.000 0.441 128 Q N -0.629 119.134 119.800 -0.063 0.000 2.250 128 Q HA 0.048 4.378 4.340 -0.016 0.000 0.200 128 Q C 1.456 177.436 176.000 -0.033 0.000 0.941 128 Q CA 0.707 56.488 55.803 -0.037 0.000 0.872 128 Q CB 0.463 29.167 28.738 -0.056 0.000 0.965 128 Q HN 0.327 nan 8.270 nan 0.000 0.480 129 R N -1.140 119.331 120.500 -0.047 0.000 2.549 129 R HA 0.221 4.551 4.340 -0.016 0.000 0.344 129 R C 0.061 176.340 176.300 -0.034 0.000 0.979 129 R CA 0.044 56.123 56.100 -0.036 0.000 1.140 129 R CB 1.164 31.440 30.300 -0.039 0.000 1.377 129 R HN -0.080 nan 8.270 nan 0.000 0.541 130 S N 2.009 117.682 115.700 -0.045 0.000 3.641 130 S HA -0.152 4.308 4.470 -0.016 0.000 0.346 130 S C -0.084 174.495 174.600 -0.035 0.000 1.074 130 S CA 0.593 58.765 58.200 -0.047 0.000 1.026 130 S CB -1.184 61.999 63.200 -0.028 0.000 0.908 130 S HN 0.464 nan 8.310 nan 0.000 0.479 131 D N 0.869 121.243 120.400 -0.043 0.000 2.382 131 D HA 0.103 4.733 4.640 -0.016 0.000 0.259 131 D C 1.286 177.583 176.300 -0.005 0.000 1.224 131 D CA -0.050 53.933 54.000 -0.028 0.000 0.894 131 D CB 0.375 41.148 40.800 -0.045 0.000 1.127 131 D HN 0.366 nan 8.370 nan 0.000 0.487 132 N N 2.174 120.887 118.700 0.022 0.000 2.171 132 N HA -0.105 4.626 4.740 -0.016 0.000 0.184 132 N C 1.525 177.087 175.510 0.085 0.000 1.021 132 N CA 1.030 54.121 53.050 0.067 0.000 0.854 132 N CB -0.119 38.415 38.487 0.078 0.000 0.994 132 N HN 0.435 nan 8.380 nan 0.000 0.426 133 T N 1.071 115.657 114.554 0.053 0.000 2.821 133 T HA -0.005 4.336 4.350 -0.016 0.000 0.267 133 T C 1.969 176.699 174.700 0.050 0.000 1.046 133 T CA 1.127 63.259 62.100 0.053 0.000 1.139 133 T CB -0.283 68.592 68.868 0.013 0.000 0.871 133 T HN 0.295 nan 8.240 nan 0.000 0.454 134 A N 1.655 124.486 122.820 0.017 0.000 1.917 134 A HA 0.031 4.341 4.320 -0.016 0.000 0.219 134 A C 2.648 180.252 177.584 0.035 0.000 1.182 134 A CA 1.985 54.022 52.037 0.000 0.000 0.633 134 A CB -1.141 17.833 19.000 -0.044 0.000 0.819 134 A HN 0.521 nan 8.150 nan 0.000 0.448 135 A N -0.065 122.790 122.820 0.058 0.000 1.902 135 A HA -0.186 4.124 4.320 -0.016 0.000 0.217 135 A C 1.941 179.655 177.584 0.216 0.000 1.181 135 A CA 1.829 53.932 52.037 0.110 0.000 0.623 135 A CB -0.623 18.456 19.000 0.132 0.000 0.818 135 A HN 0.536 nan 8.150 nan 0.000 0.443 136 N N 0.227 119.083 118.700 0.259 0.000 2.120 136 N HA -0.093 4.637 4.740 -0.016 0.000 0.188 136 N C 1.646 177.366 175.510 0.351 0.000 1.024 136 N CA 1.293 54.583 53.050 0.400 0.000 0.852 136 N CB -0.495 38.192 38.487 0.333 0.000 1.003 136 N HN 0.508 nan 8.380 nan 0.000 0.424 137 L N 0.430 121.770 121.223 0.194 0.000 2.017 137 L HA -0.122 4.209 4.340 -0.016 0.000 0.208 137 L C 2.169 179.126 176.870 0.145 0.000 1.073 137 L CA 0.873 55.800 54.840 0.144 0.000 0.745 137 L CB -0.480 41.622 42.059 0.072 0.000 0.894 137 L HN 0.156 nan 8.230 nan 0.000 0.432 138 L N -0.606 120.686 121.223 0.115 0.000 2.046 138 L HA -0.247 4.083 4.340 -0.016 0.000 0.208 138 L C 2.541 179.476 176.870 0.108 0.000 1.077 138 L CA 1.141 56.033 54.840 0.086 0.000 0.747 138 L CB -0.432 41.653 42.059 0.044 0.000 0.896 138 L HN 0.268 nan 8.230 nan 0.000 0.432 139 L N -0.347 120.962 121.223 0.143 0.000 2.046 139 L HA -0.238 4.093 4.340 -0.016 0.000 0.208 139 L C 2.655 179.631 176.870 0.178 0.000 1.077 139 L CA 1.417 56.292 54.840 0.058 0.000 0.747 139 L CB -0.404 41.549 42.059 -0.176 0.000 0.896 139 L HN 0.211 nan 8.230 nan 0.000 0.432 140 K N -0.741 119.900 120.400 0.402 0.000 2.103 140 K HA -0.165 4.145 4.320 -0.016 0.000 0.207 140 K C 2.036 178.753 176.600 0.194 0.000 1.048 140 K CA 1.903 58.402 56.287 0.354 0.000 0.930 140 K CB -0.273 32.379 32.500 0.253 0.000 0.716 140 K HN 0.296 nan 8.250 nan 0.000 0.444 141 T N 1.656 116.296 114.554 0.144 0.000 2.737 141 T HA -0.092 4.248 4.350 -0.016 0.000 0.265 141 T C 1.874 176.623 174.700 0.082 0.000 1.038 141 T CA 1.498 63.657 62.100 0.099 0.000 1.144 141 T CB -0.174 68.743 68.868 0.080 0.000 0.866 141 T HN 0.405 nan 8.240 nan 0.000 0.434 142 I N -1.521 119.092 120.570 0.072 0.000 3.578 142 I HA 0.473 4.634 4.170 -0.016 0.000 0.295 142 I C 1.357 177.503 176.117 0.049 0.000 1.280 142 I CA 0.435 61.764 61.300 0.048 0.000 1.347 142 I CB 0.013 38.026 38.000 0.022 0.000 1.051 142 I HN 0.313 nan 8.210 nan 0.000 0.460 143 G N 0.524 109.363 108.800 0.065 0.000 2.147 143 G HA2 0.191 4.141 3.960 -0.016 0.000 0.128 143 G HA3 0.191 4.141 3.960 -0.016 0.000 0.128 143 G C 0.603 175.520 174.900 0.028 0.000 1.026 143 G CA -0.331 44.807 45.100 0.064 0.000 0.693 143 G HN 1.367 nan 8.290 nan 0.000 0.499 144 G N -0.587 108.190 108.800 -0.038 0.000 2.741 144 G HA2 0.071 4.021 3.960 -0.016 0.000 0.222 144 G HA3 0.071 4.021 3.960 -0.016 0.000 0.222 144 G C -0.813 173.858 174.900 -0.381 0.000 1.364 144 G CA 0.280 45.190 45.100 -0.316 0.000 0.866 144 G HN 0.548 nan 8.290 nan 0.000 0.555 145 P HA -0.070 nan 4.420 nan 0.000 0.216 145 P C 2.328 179.520 177.300 -0.180 0.000 1.153 145 P CA 3.210 66.061 63.100 -0.414 0.000 0.858 145 P CB -0.196 31.232 31.700 -0.454 0.000 0.789 146 A N -0.146 122.608 122.820 -0.110 0.000 1.978 146 A HA -0.163 4.147 4.320 -0.016 0.000 0.220 146 A C 2.301 179.884 177.584 -0.003 0.000 1.170 146 A CA 2.113 54.128 52.037 -0.036 0.000 0.636 146 A CB -1.590 17.406 19.000 -0.007 0.000 0.810 146 A HN 0.214 nan 8.150 nan 0.000 0.448 147 A N -0.732 122.084 122.820 -0.007 0.000 1.972 147 A HA 0.053 4.364 4.320 -0.016 0.000 0.219 147 A C 2.194 179.837 177.584 0.099 0.000 1.169 147 A CA 1.661 53.722 52.037 0.040 0.000 0.635 147 A CB -0.680 18.337 19.000 0.028 0.000 0.810 147 A HN 0.357 nan 8.150 nan 0.000 0.446 148 V N -0.378 119.582 119.914 0.075 0.000 2.323 148 V HA -0.200 3.910 4.120 -0.016 0.000 0.244 148 V C 2.745 178.982 176.094 0.239 0.000 1.041 148 V CA 2.406 64.814 62.300 0.181 0.000 1.025 148 V CB -1.227 30.670 31.823 0.123 0.000 0.656 148 V HN 0.602 nan 8.190 nan 0.000 0.451 149 T N 0.773 115.401 114.554 0.124 0.000 2.665 149 T HA -0.256 4.084 4.350 -0.016 0.000 0.268 149 T C 2.041 176.797 174.700 0.094 0.000 1.035 149 T CA 1.886 64.049 62.100 0.105 0.000 1.151 149 T CB -0.519 68.375 68.868 0.042 0.000 0.862 149 T HN 0.571 nan 8.240 nan 0.000 0.438 150 A N 0.890 123.760 122.820 0.082 0.000 1.902 150 A HA -0.005 4.305 4.320 -0.016 0.000 0.217 150 A C 2.027 179.635 177.584 0.041 0.000 1.181 150 A CA 1.359 53.426 52.037 0.050 0.000 0.623 150 A CB -1.008 18.020 19.000 0.048 0.000 0.818 150 A HN 0.467 nan 8.150 nan 0.000 0.443 151 F N 1.143 121.081 119.950 -0.020 0.000 2.095 151 F HA -0.162 4.354 4.527 -0.019 0.000 0.298 151 F C 2.554 178.272 175.800 -0.137 0.000 1.104 151 F CA 1.331 59.291 58.000 -0.067 0.000 1.232 151 F CB -0.568 38.401 39.000 -0.052 0.000 0.987 151 F HN 0.273 nan 8.300 nan 0.000 0.475 152 A N 1.061 123.855 122.820 -0.043 0.000 1.884 152 A HA -0.269 4.041 4.320 -0.016 0.000 0.219 152 A C 2.340 179.813 177.584 -0.185 0.000 1.197 152 A CA 2.105 54.087 52.037 -0.092 0.000 0.637 152 A CB -0.794 18.340 19.000 0.223 0.000 0.827 152 A HN 0.384 nan 8.150 nan 0.000 0.450 153 R N 0.365 120.801 120.500 -0.108 0.000 2.091 153 R HA -0.130 4.200 4.340 -0.016 0.000 0.238 153 R C 2.610 178.797 176.300 -0.188 0.000 1.136 153 R CA 1.790 57.824 56.100 -0.110 0.000 0.959 153 R CB -1.539 28.726 30.300 -0.059 0.000 0.856 153 R HN 0.781 nan 8.270 nan 0.000 0.437 154 S N 0.706 116.242 115.700 -0.274 0.000 2.419 154 S HA -0.097 4.363 4.470 -0.016 0.000 0.233 154 S C 1.883 176.269 174.600 -0.356 0.000 1.016 154 S CA 1.310 59.330 58.200 -0.300 0.000 0.974 154 S CB -0.493 62.510 63.200 -0.328 0.000 0.786 154 S HN 0.239 nan 8.310 nan 0.000 0.492 155 V N -2.588 117.035 119.914 -0.484 0.000 3.444 155 V HA 0.733 4.843 4.120 -0.016 0.000 0.308 155 V C 1.397 177.347 176.094 -0.239 0.000 1.371 155 V CA 0.105 62.161 62.300 -0.407 0.000 1.141 155 V CB -0.843 30.632 31.823 -0.580 0.000 1.037 155 V HN 0.775 nan 8.190 nan 0.000 0.433 156 G N 0.502 109.192 108.800 -0.183 0.000 2.176 156 G HA2 -0.251 3.700 3.960 -0.016 0.000 0.232 156 G HA3 -0.251 3.700 3.960 -0.016 0.000 0.232 156 G C -0.019 174.836 174.900 -0.075 0.000 0.986 156 G CA 0.185 45.219 45.100 -0.110 0.000 0.643 156 G HN 0.710 nan 8.290 nan 0.000 0.522 157 D N 1.126 121.479 120.400 -0.080 0.000 2.336 157 D HA 0.389 5.020 4.640 -0.016 0.000 0.249 157 D C 1.083 177.390 176.300 0.013 0.000 1.213 157 D CA -0.118 53.883 54.000 0.002 0.000 0.870 157 D CB 0.407 41.253 40.800 0.077 0.000 1.076 157 D HN 0.509 nan 8.370 nan 0.000 0.483 158 E N 2.820 123.031 120.200 0.017 0.000 2.476 158 E HA 0.125 4.465 4.350 -0.016 0.000 0.196 158 E C 1.124 177.742 176.600 0.030 0.000 1.029 158 E CA -0.164 56.244 56.400 0.013 0.000 0.896 158 E CB 0.971 30.671 29.700 0.000 0.000 1.012 158 E HN 0.325 nan 8.360 nan 0.000 0.475 159 R N 0.045 120.576 120.500 0.052 0.000 2.310 159 R HA 0.128 4.458 4.340 -0.016 0.000 0.199 159 R C 0.628 176.969 176.300 0.069 0.000 0.891 159 R CA 0.291 56.424 56.100 0.054 0.000 1.060 159 R CB 0.031 30.364 30.300 0.055 0.000 1.188 159 R HN -0.049 nan 8.270 nan 0.000 0.607 160 T N 4.334 118.953 114.554 0.108 0.000 2.908 160 T HA 0.037 4.377 4.350 -0.016 0.000 0.301 160 T C 0.337 175.092 174.700 0.092 0.000 1.019 160 T CA 0.579 62.754 62.100 0.125 0.000 1.152 160 T CB 0.150 69.167 68.868 0.248 0.000 0.966 160 T HN 0.251 nan 8.240 nan 0.000 0.540 161 R N 2.435 122.966 120.500 0.052 0.000 2.514 161 R HA 0.656 4.986 4.340 -0.016 0.000 0.296 161 R C -1.719 174.568 176.300 -0.022 0.000 1.012 161 R CA -1.086 55.026 56.100 0.020 0.000 0.897 161 R CB 0.905 31.209 30.300 0.007 0.000 1.184 161 R HN 0.364 nan 8.270 nan 0.000 0.440 162 L N 2.475 123.663 121.223 -0.057 0.000 2.295 162 L HA 0.401 4.731 4.340 -0.016 0.000 0.285 162 L C -0.570 176.204 176.870 -0.161 0.000 1.035 162 L CA 0.289 55.029 54.840 -0.166 0.000 0.806 162 L CB 1.811 43.700 42.059 -0.284 0.000 1.214 162 L HN 0.813 nan 8.230 nan 0.000 0.426 163 D N 1.844 122.146 120.400 -0.162 0.000 2.482 163 D HA 0.231 4.861 4.640 -0.016 0.000 0.251 163 D C 0.113 176.342 176.300 -0.118 0.000 1.073 163 D CA 0.172 54.107 54.000 -0.108 0.000 0.892 163 D CB 0.530 41.298 40.800 -0.052 0.000 1.202 163 D HN 0.382 nan 8.370 nan 0.000 0.496 164 R N -0.746 119.659 120.500 -0.158 0.000 2.960 164 R HA 0.565 4.895 4.340 -0.016 0.000 0.249 164 R C -1.103 175.090 176.300 -0.178 0.000 1.192 164 R CA -0.893 55.177 56.100 -0.050 0.000 1.035 164 R CB 1.114 31.435 30.300 0.034 0.000 1.234 164 R HN -0.064 nan 8.270 nan 0.000 0.493 165 W N 0.319 121.574 121.300 -0.075 0.000 2.492 165 W HA 0.324 4.974 4.660 -0.016 0.000 0.373 165 W C 0.223 176.721 176.519 -0.034 0.000 1.323 165 W CA -0.509 56.798 57.345 -0.063 0.000 1.406 165 W CB 0.345 29.794 29.460 -0.017 0.000 1.398 165 W HN 0.150 nan 8.180 nan 0.000 0.671 166 E N 0.934 121.303 120.200 0.282 0.000 2.373 166 E HA 0.076 4.417 4.350 -0.016 0.000 0.267 166 E C 0.774 177.479 176.600 0.176 0.000 1.032 166 E CA 0.063 56.588 56.400 0.208 0.000 0.889 166 E CB 1.359 31.195 29.700 0.228 0.000 0.984 166 E HN 0.439 nan 8.360 nan 0.000 0.425 167 V N -0.213 119.773 119.914 0.121 0.000 3.596 167 V HA 0.057 4.168 4.120 -0.016 0.000 0.289 167 V C 1.185 177.333 176.094 0.090 0.000 1.336 167 V CA 0.160 62.523 62.300 0.105 0.000 1.137 167 V CB -0.134 31.737 31.823 0.080 0.000 0.966 167 V HN 0.351 nan 8.190 nan 0.000 0.428 168 E N 2.281 122.537 120.200 0.093 0.000 2.118 168 E HA -0.184 4.156 4.350 -0.016 0.000 0.195 168 E C 1.932 178.568 176.600 0.061 0.000 0.992 168 E CA 1.873 58.318 56.400 0.076 0.000 0.804 168 E CB -0.662 29.089 29.700 0.084 0.000 0.741 168 E HN 0.849 nan 8.360 nan 0.000 0.458 169 L N -0.290 120.960 121.223 0.045 0.000 2.349 169 L HA -0.095 4.235 4.340 -0.016 0.000 0.220 169 L C 1.108 177.999 176.870 0.035 0.000 1.130 169 L CA 1.605 56.445 54.840 0.000 0.000 0.791 169 L CB -0.453 41.547 42.059 -0.097 0.000 0.918 169 L HN -0.008 nan 8.230 nan 0.000 0.444 170 N N 0.268 119.008 118.700 0.067 0.000 2.383 170 N HA -0.022 4.709 4.740 -0.016 0.000 0.192 170 N C 1.787 177.355 175.510 0.097 0.000 1.141 170 N CA 0.870 53.971 53.050 0.084 0.000 0.851 170 N CB 0.087 38.627 38.487 0.088 0.000 0.976 170 N HN 0.732 nan 8.380 nan 0.000 0.465 171 S N 0.894 116.649 115.700 0.092 0.000 2.383 171 S HA -0.016 4.444 4.470 -0.016 0.000 0.227 171 S C 1.380 176.086 174.600 0.176 0.000 1.026 171 S CA 0.726 59.002 58.200 0.126 0.000 0.981 171 S CB -0.201 63.057 63.200 0.098 0.000 0.818 171 S HN 0.316 nan 8.310 nan 0.000 0.472 172 A N 0.638 123.515 122.820 0.094 0.000 2.783 172 A HA -0.115 4.196 4.320 -0.016 0.000 0.292 172 A C 0.264 177.765 177.584 -0.139 0.000 1.495 172 A CA 0.682 52.746 52.037 0.045 0.000 0.787 172 A CB -2.562 16.519 19.000 0.134 0.000 1.017 172 A HN 0.548 nan 8.150 nan 0.000 0.516 173 I N 0.365 120.845 120.570 -0.150 0.000 2.683 173 I HA 0.149 4.310 4.170 -0.016 0.000 0.286 173 I C -1.697 174.186 176.117 -0.390 0.000 1.175 173 I CA -2.228 58.870 61.300 -0.337 0.000 1.429 173 I CB -0.675 37.273 38.000 -0.087 0.000 1.371 173 I HN 0.107 nan 8.210 nan 0.000 0.569 174 P HA 0.134 nan 4.420 nan 0.000 0.265 174 P C 0.959 178.135 177.300 -0.205 0.000 1.193 174 P CA 0.679 63.551 63.100 -0.380 0.000 0.765 174 P CB 0.548 31.997 31.700 -0.418 0.000 0.823 175 G N 2.016 110.713 108.800 -0.172 0.000 2.234 175 G HA2 -0.246 3.705 3.960 -0.016 0.000 0.260 175 G HA3 -0.246 3.705 3.960 -0.016 0.000 0.260 175 G C 0.178 175.025 174.900 -0.090 0.000 0.987 175 G CA 0.166 45.199 45.100 -0.112 0.000 0.625 175 G HN 0.656 nan 8.290 nan 0.000 0.532 176 D N 1.436 121.777 120.400 -0.098 0.000 2.325 176 D HA 0.430 5.060 4.640 -0.016 0.000 0.251 176 D C -0.233 176.032 176.300 -0.058 0.000 1.196 176 D CA -1.789 52.172 54.000 -0.065 0.000 0.866 176 D CB 1.372 42.137 40.800 -0.059 0.000 1.101 176 D HN 0.197 nan 8.370 nan 0.000 0.476 177 P HA -0.024 nan 4.420 nan 0.000 0.233 177 P C 0.059 177.344 177.300 -0.025 0.000 1.167 177 P CA 0.135 63.214 63.100 -0.035 0.000 0.770 177 P CB 0.333 32.018 31.700 -0.026 0.000 0.837 178 R N 1.780 122.265 120.500 -0.025 0.000 2.537 178 R HA 0.031 4.361 4.340 -0.016 0.000 0.280 178 R C 0.293 176.577 176.300 -0.027 0.000 1.058 178 R CA 0.161 56.246 56.100 -0.024 0.000 1.057 178 R CB -0.336 29.953 30.300 -0.018 0.000 0.973 178 R HN 0.142 nan 8.270 nan 0.000 0.438 179 D N 0.239 120.614 120.400 -0.041 0.000 2.772 179 D HA -0.153 4.477 4.640 -0.016 0.000 0.233 179 D C -0.103 176.190 176.300 -0.012 0.000 1.143 179 D CA 1.661 55.627 54.000 -0.055 0.000 0.700 179 D CB -1.137 39.617 40.800 -0.077 0.000 1.076 179 D HN 0.732 nan 8.370 nan 0.000 0.430 180 T N -3.703 110.853 114.554 0.003 0.000 2.945 180 T HA 0.677 5.018 4.350 -0.016 0.000 0.286 180 T C 0.144 174.874 174.700 0.051 0.000 1.025 180 T CA -0.394 61.725 62.100 0.032 0.000 1.039 180 T CB 3.147 72.025 68.868 0.016 0.000 1.068 180 T HN 0.065 nan 8.240 nan 0.000 0.497 181 S N -0.219 115.531 115.700 0.083 0.000 2.998 181 S HA 0.856 5.317 4.470 -0.016 0.000 0.321 181 S C -0.813 173.867 174.600 0.134 0.000 1.171 181 S CA -0.263 57.992 58.200 0.092 0.000 0.882 181 S CB 1.200 64.449 63.200 0.081 0.000 1.301 181 S HN 1.362 nan 8.310 nan 0.000 0.629 182 T N -0.582 114.049 114.554 0.127 0.000 2.906 182 T HA 0.619 4.959 4.350 -0.016 0.000 0.295 182 T C -2.527 172.239 174.700 0.110 0.000 1.075 182 T CA -1.693 60.507 62.100 0.167 0.000 1.005 182 T CB 1.228 70.171 68.868 0.126 0.000 1.136 182 T HN 0.270 nan 8.240 nan 0.000 0.498 183 P HA -0.054 nan 4.420 nan 0.000 0.216 183 P C 1.631 178.960 177.300 0.048 0.000 1.153 183 P CA 1.702 64.831 63.100 0.048 0.000 0.858 183 P CB -0.226 31.505 31.700 0.052 0.000 0.789 184 A N -0.181 122.670 122.820 0.052 0.000 1.898 184 A HA -0.069 4.242 4.320 -0.016 0.000 0.216 184 A C 2.329 179.839 177.584 -0.124 0.000 1.181 184 A CA 2.048 54.022 52.037 -0.105 0.000 0.620 184 A CB -1.583 17.420 19.000 0.004 0.000 0.819 184 A HN 0.189 nan 8.150 nan 0.000 0.442 185 A N -0.266 122.550 122.820 -0.006 0.000 1.858 185 A HA -0.056 4.254 4.320 -0.016 0.000 0.216 185 A C 2.185 179.832 177.584 0.106 0.000 1.190 185 A CA 1.481 53.542 52.037 0.040 0.000 0.617 185 A CB -0.690 18.355 19.000 0.075 0.000 0.827 185 A HN 0.454 nan 8.150 nan 0.000 0.443 186 L N -0.826 120.470 121.223 0.121 0.000 2.079 186 L HA -0.242 4.088 4.340 -0.016 0.000 0.210 186 L C 3.093 180.085 176.870 0.203 0.000 1.081 186 L CA 1.109 56.071 54.840 0.202 0.000 0.752 186 L CB -0.535 41.555 42.059 0.052 0.000 0.896 186 L HN 0.504 nan 8.230 nan 0.000 0.433 187 A N -0.675 122.151 122.820 0.010 0.000 1.877 187 A HA -0.215 4.096 4.320 -0.016 0.000 0.216 187 A C 2.367 179.937 177.584 -0.024 0.000 1.186 187 A CA 1.896 53.894 52.037 -0.065 0.000 0.620 187 A CB -0.977 17.755 19.000 -0.446 0.000 0.822 187 A HN 0.238 nan 8.150 nan 0.000 0.443 188 V N 0.010 119.877 119.914 -0.078 0.000 2.332 188 V HA -0.164 3.947 4.120 -0.016 0.000 0.248 188 V C 2.426 178.539 176.094 0.032 0.000 1.055 188 V CA 2.668 64.942 62.300 -0.044 0.000 1.038 188 V CB -0.905 30.875 31.823 -0.071 0.000 0.651 188 V HN 0.565 nan 8.190 nan 0.000 0.450 189 G N -2.366 106.515 108.800 0.135 0.000 2.394 189 G HA2 -0.233 3.718 3.960 -0.016 0.000 0.215 189 G HA3 -0.233 3.718 3.960 -0.016 0.000 0.215 189 G C 1.436 176.433 174.900 0.162 0.000 1.165 189 G CA 0.931 46.083 45.100 0.085 0.000 0.784 189 G HN 0.559 nan 8.290 nan 0.000 0.535 190 Y N 0.526 120.986 120.300 0.265 0.000 2.128 190 Y HA -0.127 4.415 4.550 -0.014 0.000 0.284 190 Y C 3.046 179.013 175.900 0.112 0.000 1.154 190 Y CA 1.827 60.050 58.100 0.205 0.000 1.149 190 Y CB -0.108 38.447 38.460 0.159 0.000 0.976 190 Y HN 0.020 nan 8.280 nan 0.000 0.505 191 R N 0.526 121.142 120.500 0.194 0.000 2.094 191 R HA -0.271 4.060 4.340 -0.016 0.000 0.239 191 R C 2.379 178.710 176.300 0.053 0.000 1.137 191 R CA 1.546 57.705 56.100 0.098 0.000 0.943 191 R CB -0.743 29.591 30.300 0.056 0.000 0.850 191 R HN 0.383 nan 8.270 nan 0.000 0.433 192 A N 1.963 124.792 122.820 0.016 0.000 1.884 192 A HA -0.228 4.083 4.320 -0.016 0.000 0.219 192 A C 2.229 179.809 177.584 -0.007 0.000 1.197 192 A CA 2.193 54.214 52.037 -0.027 0.000 0.637 192 A CB -0.880 18.058 19.000 -0.102 0.000 0.827 192 A HN 0.656 nan 8.150 nan 0.000 0.450 193 I N -3.935 116.634 120.570 -0.001 0.000 2.617 193 I HA 0.045 4.206 4.170 -0.016 0.000 0.256 193 I C 1.822 177.954 176.117 0.025 0.000 1.167 193 I CA 1.258 62.567 61.300 0.015 0.000 1.469 193 I CB -0.175 37.825 38.000 0.001 0.000 1.098 193 I HN 0.224 nan 8.210 nan 0.000 0.436 194 L N 0.646 121.900 121.223 0.053 0.000 2.575 194 L HA 0.385 4.715 4.340 -0.016 0.000 0.228 194 L C 1.961 178.888 176.870 0.095 0.000 1.075 194 L CA 0.718 55.613 54.840 0.092 0.000 0.867 194 L CB 0.300 42.454 42.059 0.158 0.000 1.097 194 L HN 0.345 nan 8.230 nan 0.000 0.485 195 A N -0.984 121.878 122.820 0.070 0.000 2.701 195 A HA 0.582 4.892 4.320 -0.016 0.000 0.241 195 A C 0.624 178.228 177.584 0.034 0.000 1.231 195 A CA 0.381 52.455 52.037 0.060 0.000 1.003 195 A CB 0.166 19.202 19.000 0.060 0.000 1.281 195 A HN 0.255 nan 8.150 nan 0.000 0.600 196 G N -0.935 107.878 108.800 0.022 0.000 3.252 196 G HA2 0.483 4.433 3.960 -0.016 0.000 0.181 196 G HA3 0.483 4.433 3.960 -0.016 0.000 0.181 196 G C -0.745 174.153 174.900 -0.002 0.000 1.187 196 G CA 0.077 45.179 45.100 0.005 0.000 0.886 196 G HN -0.101 nan 8.290 nan 0.000 0.615 197 D N -0.168 120.224 120.400 -0.015 0.000 2.479 197 D HA 0.317 4.947 4.640 -0.016 0.000 0.218 197 D C 2.007 178.298 176.300 -0.015 0.000 1.177 197 D CA 0.381 54.373 54.000 -0.014 0.000 0.830 197 D CB 0.910 41.699 40.800 -0.018 0.000 1.014 197 D HN 0.320 nan 8.370 nan 0.000 0.503 198 A N 0.157 122.967 122.820 -0.018 0.000 1.908 198 A HA -0.060 4.251 4.320 -0.016 0.000 0.218 198 A C 1.064 178.676 177.584 0.046 0.000 1.181 198 A CA 0.965 53.001 52.037 -0.002 0.000 0.627 198 A CB -0.133 18.883 19.000 0.025 0.000 0.818 198 A HN 0.233 nan 8.150 nan 0.000 0.445 199 L N -0.275 120.966 121.223 0.030 0.000 2.330 199 L HA 0.377 4.708 4.340 -0.016 0.000 0.271 199 L C 0.590 177.454 176.870 -0.010 0.000 1.013 199 L CA -0.740 54.109 54.840 0.015 0.000 0.816 199 L CB 1.938 43.994 42.059 -0.004 0.000 1.287 199 L HN 0.288 nan 8.230 nan 0.000 0.435 200 S N 0.540 116.222 115.700 -0.030 0.000 2.572 200 S HA 0.169 4.630 4.470 -0.016 0.000 0.279 200 S C -1.991 172.583 174.600 -0.044 0.000 1.341 200 S CA -0.888 57.288 58.200 -0.040 0.000 1.043 200 S CB 0.864 64.027 63.200 -0.062 0.000 0.887 200 S HN 0.417 nan 8.310 nan 0.000 0.516 201 P HA -0.039 nan 4.420 nan 0.000 0.216 201 P C -1.514 175.755 177.300 -0.052 0.000 1.153 201 P CA 1.314 64.393 63.100 -0.035 0.000 0.858 201 P CB -1.127 30.557 31.700 -0.027 0.000 0.789 202 P HA -0.128 nan 4.420 nan 0.000 0.217 202 P C 1.631 178.863 177.300 -0.115 0.000 1.150 202 P CA 1.363 64.414 63.100 -0.081 0.000 0.832 202 P CB -0.475 31.180 31.700 -0.074 0.000 0.787 203 Q N -0.751 118.979 119.800 -0.115 0.000 2.224 203 Q HA -0.113 4.218 4.340 -0.016 0.000 0.203 203 Q C 2.219 178.124 176.000 -0.159 0.000 0.970 203 Q CA 1.152 56.862 55.803 -0.155 0.000 0.865 203 Q CB -0.689 27.976 28.738 -0.122 0.000 0.922 203 Q HN 0.323 nan 8.270 nan 0.000 0.445 204 R N 0.073 120.513 120.500 -0.100 0.000 2.092 204 R HA -0.091 4.240 4.340 -0.016 0.000 0.231 204 R C 2.132 178.378 176.300 -0.091 0.000 1.119 204 R CA 1.301 57.358 56.100 -0.072 0.000 0.970 204 R CB -0.387 29.895 30.300 -0.030 0.000 0.864 204 R HN 0.313 nan 8.270 nan 0.000 0.440 205 G N 1.418 110.155 108.800 -0.104 0.000 2.446 205 G HA2 -0.285 3.665 3.960 -0.016 0.000 0.217 205 G HA3 -0.285 3.665 3.960 -0.016 0.000 0.217 205 G C 1.292 176.079 174.900 -0.188 0.000 1.168 205 G CA 0.729 45.759 45.100 -0.116 0.000 0.771 205 G HN 0.318 nan 8.290 nan 0.000 0.551 206 L N 0.320 121.371 121.223 -0.286 0.000 2.046 206 L HA 0.100 4.431 4.340 -0.016 0.000 0.208 206 L C 2.517 179.009 176.870 -0.630 0.000 1.077 206 L CA 1.264 55.792 54.840 -0.519 0.000 0.747 206 L CB -0.378 41.279 42.059 -0.670 0.000 0.896 206 L HN 0.201 nan 8.230 nan 0.000 0.432 207 L N -0.609 120.367 121.223 -0.411 0.000 2.017 207 L HA -0.248 4.082 4.340 -0.016 0.000 0.208 207 L C 2.505 179.365 176.870 -0.017 0.000 1.073 207 L CA 2.087 56.818 54.840 -0.182 0.000 0.745 207 L CB -0.417 41.594 42.059 -0.079 0.000 0.894 207 L HN 0.520 nan 8.230 nan 0.000 0.432 208 E N -0.075 120.107 120.200 -0.030 0.000 2.058 208 E HA -0.290 4.050 4.350 -0.016 0.000 0.194 208 E C 1.655 178.260 176.600 0.010 0.000 0.997 208 E CA 1.925 58.344 56.400 0.031 0.000 0.801 208 E CB 0.071 29.781 29.700 0.017 0.000 0.746 208 E HN 0.505 nan 8.360 nan 0.000 0.450 209 D N -0.182 120.183 120.400 -0.058 0.000 2.104 209 D HA -0.193 4.438 4.640 -0.016 0.000 0.194 209 D C 1.572 177.967 176.300 0.158 0.000 0.994 209 D CA 0.875 54.868 54.000 -0.012 0.000 0.830 209 D CB -0.514 40.245 40.800 -0.068 0.000 0.959 209 D HN 0.383 nan 8.370 nan 0.000 0.452 210 W N 0.840 122.134 121.300 -0.009 0.000 2.318 210 W HA -0.071 4.583 4.660 -0.011 0.000 0.313 210 W C 2.449 178.975 176.519 0.011 0.000 1.221 210 W CA 0.673 58.016 57.345 -0.003 0.000 1.266 210 W CB -1.047 28.409 29.460 -0.007 0.000 1.150 210 W HN 0.093 nan 8.180 nan 0.000 0.496 211 M N -0.884 118.874 119.600 0.263 0.000 2.288 211 M HA -0.069 4.401 4.480 -0.016 0.000 0.266 211 M C 2.148 178.538 176.300 0.150 0.000 1.072 211 M CA 1.268 56.681 55.300 0.189 0.000 1.132 211 M CB -0.626 32.098 32.600 0.206 0.000 1.386 211 M HN -0.107 nan 8.290 nan 0.000 0.432 212 R N 1.126 121.702 120.500 0.126 0.000 2.120 212 R HA -0.058 4.273 4.340 -0.016 0.000 0.234 212 R C 1.756 178.101 176.300 0.075 0.000 1.123 212 R CA 1.467 57.619 56.100 0.086 0.000 0.975 212 R CB -0.115 30.190 30.300 0.008 0.000 0.866 212 R HN 0.309 nan 8.270 nan 0.000 0.446 213 A N 1.248 124.119 122.820 0.085 0.000 2.259 213 A HA -0.017 4.294 4.320 -0.016 0.000 0.208 213 A C 0.054 177.667 177.584 0.048 0.000 1.201 213 A CA -0.003 52.071 52.037 0.063 0.000 0.824 213 A CB -0.898 18.145 19.000 0.073 0.000 0.838 213 A HN 0.667 nan 8.150 nan 0.000 0.485 214 N N -0.716 118.018 118.700 0.057 0.000 2.453 214 N HA 0.105 4.836 4.740 -0.016 0.000 0.253 214 N C 0.157 175.685 175.510 0.029 0.000 1.252 214 N CA 0.035 53.108 53.050 0.038 0.000 0.917 214 N CB 0.409 38.926 38.487 0.050 0.000 1.117 214 N HN 0.068 nan 8.380 nan 0.000 0.442 215 Q N 0.138 119.947 119.800 0.014 0.000 2.175 215 Q HA 0.099 4.429 4.340 -0.016 0.000 0.225 215 Q C 0.224 176.229 176.000 0.009 0.000 0.837 215 Q CA 0.198 56.008 55.803 0.011 0.000 1.032 215 Q CB 0.446 29.185 28.738 0.001 0.000 1.137 215 Q HN 0.964 nan 8.270 nan 0.000 0.483 216 T N -5.156 109.406 114.554 0.012 0.000 3.016 216 T HA 0.150 4.491 4.350 -0.016 0.000 0.271 216 T C 1.021 175.726 174.700 0.009 0.000 0.968 216 T CA 0.059 62.163 62.100 0.006 0.000 0.891 216 T CB 0.495 69.363 68.868 -0.000 0.000 1.149 216 T HN 0.001 nan 8.240 nan 0.000 0.524 221 M N 0.976 120.563 119.600 -0.021 0.000 2.394 221 M HA 0.268 4.738 4.480 -0.016 0.000 0.264 221 M C 1.679 177.963 176.300 -0.025 0.000 1.073 221 M CA 1.279 56.559 55.300 -0.033 0.000 1.111 221 M CB -0.411 32.167 32.600 -0.037 0.000 1.401 221 M HN 0.046 nan 8.290 nan 0.000 0.448 222 R N 1.398 121.900 120.500 0.004 0.000 2.127 222 R HA -0.008 4.322 4.340 -0.016 0.000 0.238 222 R C 2.307 178.610 176.300 0.004 0.000 1.134 222 R CA 1.753 57.868 56.100 0.026 0.000 0.975 222 R CB -0.511 29.818 30.300 0.047 0.000 0.865 222 R HN 0.594 nan 8.270 nan 0.000 0.447 223 A N -0.823 121.991 122.820 -0.010 0.000 2.067 223 A HA 0.027 4.337 4.320 -0.016 0.000 0.219 223 A C 1.847 179.408 177.584 -0.039 0.000 1.158 223 A CA 1.351 53.377 52.037 -0.017 0.000 0.661 223 A CB -0.423 18.568 19.000 -0.016 0.000 0.801 223 A HN 0.459 nan 8.150 nan 0.000 0.452 224 G N -1.299 107.464 108.800 -0.062 0.000 3.371 224 G HA2 0.438 4.389 3.960 -0.016 0.000 0.248 224 G HA3 0.438 4.389 3.960 -0.016 0.000 0.248 224 G C -0.079 174.732 174.900 -0.148 0.000 1.161 224 G CA -0.116 44.928 45.100 -0.093 0.000 0.796 224 G HN 0.219 nan 8.290 nan 0.000 0.539 225 L N 0.973 122.111 121.223 -0.142 0.000 2.331 225 L HA 0.583 4.913 4.340 -0.016 0.000 0.275 225 L C -2.010 174.757 176.870 -0.173 0.000 1.022 225 L CA -2.673 52.015 54.840 -0.253 0.000 0.812 225 L CB 1.794 43.752 42.059 -0.168 0.000 1.257 225 L HN -0.102 nan 8.230 nan 0.000 0.435 226 P HA 0.191 nan 4.420 nan 0.000 0.274 226 P C -0.649 176.764 177.300 0.188 0.000 1.256 226 P CA -0.676 62.411 63.100 -0.021 0.000 0.795 226 P CB 0.415 32.118 31.700 0.005 0.000 1.038 227 E N -0.125 120.177 120.200 0.170 0.000 2.481 227 E HA 0.171 4.512 4.350 -0.016 0.000 0.263 227 E C 1.085 177.832 176.600 0.246 0.000 0.992 227 E CA 1.351 57.856 56.400 0.175 0.000 0.938 227 E CB -0.216 29.548 29.700 0.107 0.000 0.933 227 E HN 0.804 nan 8.360 nan 0.000 0.453 228 G N 2.738 111.644 108.800 0.176 0.000 2.284 228 G HA2 -0.262 3.689 3.960 -0.016 0.000 0.230 228 G HA3 -0.262 3.689 3.960 -0.016 0.000 0.230 228 G C -0.336 174.607 174.900 0.073 0.000 1.021 228 G CA -0.107 45.048 45.100 0.093 0.000 0.619 228 G HN 0.516 nan 8.290 nan 0.000 0.510 229 W N 1.109 122.439 121.300 0.050 0.000 2.202 229 W HA 0.688 5.339 4.660 -0.015 0.000 0.332 229 W C 0.747 177.319 176.519 0.089 0.000 1.263 229 W CA 0.781 58.171 57.345 0.075 0.000 1.223 229 W CB 1.212 30.706 29.460 0.057 0.000 1.128 229 W HN 0.177 nan 8.180 nan 0.000 0.573 230 T N 0.497 115.278 114.554 0.379 0.000 2.804 230 T HA 0.724 5.065 4.350 -0.016 0.000 0.290 230 T C -0.808 174.143 174.700 0.417 0.000 1.099 230 T CA -0.594 61.685 62.100 0.300 0.000 1.011 230 T CB 1.233 70.194 68.868 0.154 0.000 1.291 230 T HN 0.392 nan 8.240 nan 0.000 0.523 231 T N -0.533 114.222 114.554 0.335 0.000 2.933 231 T HA 0.778 5.119 4.350 -0.016 0.000 0.305 231 T C -1.049 173.855 174.700 0.339 0.000 1.092 231 T CA -0.821 61.495 62.100 0.361 0.000 1.008 231 T CB 1.528 70.523 68.868 0.210 0.000 1.102 231 T HN 0.804 nan 8.240 nan 0.000 0.469 232 A N 3.368 126.454 122.820 0.444 0.000 2.316 232 A HA 0.727 5.037 4.320 -0.016 0.000 0.324 232 A C -0.531 177.218 177.584 0.275 0.000 1.375 232 A CA -0.605 51.634 52.037 0.337 0.000 0.882 232 A CB 0.105 19.354 19.000 0.415 0.000 1.152 232 A HN 0.996 nan 8.150 nan 0.000 0.512 233 D N 1.258 121.783 120.400 0.208 0.000 2.655 233 D HA 0.479 5.110 4.640 -0.016 0.000 0.229 233 D C -1.169 175.211 176.300 0.133 0.000 1.229 233 D CA -0.632 53.463 54.000 0.158 0.000 0.807 233 D CB 1.584 42.435 40.800 0.086 0.000 1.514 233 D HN 0.139 nan 8.370 nan 0.000 0.444 234 K N 0.588 121.045 120.400 0.094 0.000 2.323 234 K HA 0.465 4.776 4.320 -0.016 0.000 0.259 234 K C -0.546 176.029 176.600 -0.042 0.000 0.947 234 K CA -0.357 55.964 56.287 0.058 0.000 0.819 234 K CB 1.361 33.954 32.500 0.154 0.000 1.109 234 K HN 0.580 nan 8.250 nan 0.000 0.429 235 T N 0.042 114.580 114.554 -0.027 0.000 2.899 235 T HA 0.795 5.135 4.350 -0.016 0.000 0.284 235 T C 0.334 175.013 174.700 -0.035 0.000 1.004 235 T CA -0.681 61.395 62.100 -0.040 0.000 1.043 235 T CB 1.507 70.362 68.868 -0.022 0.000 1.013 235 T HN 0.547 nan 8.240 nan 0.000 0.518 236 G N -0.289 108.494 108.800 -0.028 0.000 2.706 236 G HA2 0.566 4.516 3.960 -0.016 0.000 0.297 236 G HA3 0.566 4.516 3.960 -0.016 0.000 0.297 236 G C -1.409 173.499 174.900 0.013 0.000 1.403 236 G CA -0.754 44.346 45.100 0.000 0.000 0.954 236 G HN 0.813 nan 8.290 nan 0.000 0.500 237 S N -0.938 114.781 115.700 0.032 0.000 2.575 237 S HA 0.879 5.340 4.470 -0.016 0.000 0.278 237 S C 0.060 174.693 174.600 0.055 0.000 1.139 237 S CA 0.028 58.250 58.200 0.036 0.000 0.954 237 S CB 1.681 64.896 63.200 0.024 0.000 1.054 237 S HN 1.506 nan 8.310 nan 0.000 0.483 241 Y N 0.551 120.859 120.300 0.014 0.000 4.324 241 Y HA -0.121 4.419 4.550 -0.016 0.000 0.224 241 Y C 1.354 177.263 175.900 0.014 0.000 1.113 241 Y CA 1.618 59.720 58.100 0.004 0.000 1.887 241 Y CB -1.642 36.808 38.460 -0.017 0.000 1.602 241 Y HN 0.872 nan 8.280 nan 0.000 0.654 242 G N -0.895 107.963 108.800 0.098 0.000 2.148 242 G HA2 -0.313 3.638 3.960 -0.016 0.000 0.254 242 G HA3 -0.313 3.638 3.960 -0.016 0.000 0.254 242 G C 0.195 175.150 174.900 0.091 0.000 0.981 242 G CA 0.218 45.363 45.100 0.074 0.000 0.670 242 G HN 0.597 nan 8.290 nan 0.000 0.528 243 S N 1.256 117.028 115.700 0.121 0.000 2.555 243 S HA 0.453 4.913 4.470 -0.016 0.000 0.293 243 S C 0.426 175.068 174.600 0.071 0.000 1.248 243 S CA 0.994 59.266 58.200 0.120 0.000 1.096 243 S CB 0.751 64.032 63.200 0.135 0.000 0.881 243 S HN 0.569 nan 8.310 nan 0.000 0.498 244 T N 5.011 119.590 114.554 0.042 0.000 2.949 244 T HA 0.405 4.745 4.350 -0.016 0.000 0.300 244 T C -0.613 174.068 174.700 -0.030 0.000 0.988 244 T CA -0.975 61.129 62.100 0.007 0.000 0.993 244 T CB 0.806 69.675 68.868 0.001 0.000 0.984 244 T HN 0.434 nan 8.240 nan 0.000 0.442 245 N N 2.115 120.791 118.700 -0.040 0.000 2.362 245 N HA 0.685 5.415 4.740 -0.016 0.000 0.299 245 N C -1.433 174.022 175.510 -0.091 0.000 1.170 245 N CA -0.695 52.304 53.050 -0.085 0.000 0.825 245 N CB 2.148 40.584 38.487 -0.085 0.000 1.299 245 N HN 0.577 nan 8.380 nan 0.000 0.502 246 D N -0.184 120.141 120.400 -0.125 0.000 2.966 246 D HA 0.603 5.233 4.640 -0.016 0.000 0.222 246 D C -1.676 174.511 176.300 -0.188 0.000 1.292 246 D CA -0.315 53.609 54.000 -0.126 0.000 0.907 246 D CB 1.796 42.547 40.800 -0.082 0.000 1.621 246 D HN 0.579 nan 8.370 nan 0.000 0.557 247 A N 1.810 124.459 122.820 -0.284 0.000 2.374 247 A HA 0.957 5.267 4.320 -0.016 0.000 0.305 247 A C 0.119 177.490 177.584 -0.355 0.000 1.053 247 A CA 0.174 51.938 52.037 -0.455 0.000 0.726 247 A CB 1.672 20.105 19.000 -0.945 0.000 1.229 247 A HN 0.770 nan 8.150 nan 0.000 0.431 248 G N 0.268 108.993 108.800 -0.125 0.000 2.360 248 G HA2 0.444 4.395 3.960 -0.016 0.000 0.276 248 G HA3 0.444 4.395 3.960 -0.016 0.000 0.276 248 G C -1.684 173.266 174.900 0.082 0.000 1.256 248 G CA -0.508 44.653 45.100 0.102 0.000 0.890 248 G HN 0.832 nan 8.290 nan 0.000 0.486 249 I N 1.242 121.863 120.570 0.084 0.000 2.433 249 I HA 0.611 4.771 4.170 -0.016 0.000 0.292 249 I C 0.395 176.414 176.117 -0.163 0.000 1.001 249 I CA -0.944 60.291 61.300 -0.109 0.000 1.119 249 I CB 1.976 39.809 38.000 -0.278 0.000 1.289 249 I HN 0.744 nan 8.210 nan 0.000 0.438 250 A N 6.596 129.334 122.820 -0.137 0.000 2.290 250 A HA 0.735 5.046 4.320 -0.016 0.000 0.310 250 A C -1.063 176.484 177.584 -0.060 0.000 1.202 250 A CA -0.197 51.892 52.037 0.086 0.000 0.837 250 A CB 0.124 19.262 19.000 0.230 0.000 1.139 250 A HN 0.540 nan 8.150 nan 0.000 0.509 251 F N 2.086 122.170 119.950 0.223 0.000 2.402 251 F HA 0.530 5.047 4.527 -0.016 0.000 0.355 251 F C 1.150 176.685 175.800 -0.443 0.000 1.123 251 F CA -0.249 57.719 58.000 -0.054 0.000 1.021 251 F CB 1.839 40.812 39.000 -0.043 0.000 1.160 251 F HN 0.725 nan 8.300 nan 0.000 0.451 255 D N 1.301 121.568 120.400 -0.222 0.000 2.587 255 D HA 0.381 5.011 4.640 -0.016 0.000 0.233 255 D C 1.012 177.243 176.300 -0.115 0.000 1.213 255 D CA 0.779 54.705 54.000 -0.124 0.000 0.827 255 D CB 0.630 41.383 40.800 -0.078 0.000 1.006 255 D HN 0.501 nan 8.370 nan 0.000 0.490 256 G N 2.037 110.755 108.800 -0.136 0.000 2.179 256 G HA2 -0.290 3.661 3.960 -0.016 0.000 0.260 256 G HA3 -0.290 3.661 3.960 -0.016 0.000 0.260 256 G C 0.509 175.361 174.900 -0.081 0.000 0.977 256 G CA 0.062 45.115 45.100 -0.078 0.000 0.641 256 G HN 0.430 nan 8.290 nan 0.000 0.533 257 Q N 0.287 119.993 119.800 -0.156 0.000 2.421 257 Q HA 0.532 4.862 4.340 -0.016 0.000 0.255 257 Q C -0.114 175.817 176.000 -0.114 0.000 1.013 257 Q CA 0.111 55.850 55.803 -0.105 0.000 0.895 257 Q CB 0.841 29.558 28.738 -0.034 0.000 1.271 257 Q HN 0.550 nan 8.270 nan 0.000 0.460 258 R N 1.548 122.023 120.500 -0.041 0.000 2.500 258 R HA 0.433 4.763 4.340 -0.016 0.000 0.299 258 R C -1.266 175.010 176.300 -0.040 0.000 1.038 258 R CA -0.708 55.325 56.100 -0.113 0.000 0.903 258 R CB 1.142 31.375 30.300 -0.110 0.000 1.177 258 R HN 0.373 nan 8.270 nan 0.000 0.455 259 L N 3.852 125.061 121.223 -0.023 0.000 2.325 259 L HA 0.388 4.719 4.340 -0.016 0.000 0.281 259 L C -0.764 176.090 176.870 -0.026 0.000 1.004 259 L CA -0.797 54.056 54.840 0.022 0.000 0.823 259 L CB 1.496 43.605 42.059 0.085 0.000 1.236 259 L HN 0.466 nan 8.230 nan 0.000 0.415 260 L N 5.557 126.789 121.223 0.015 0.000 2.361 260 L HA 0.424 4.755 4.340 -0.016 0.000 0.278 260 L C -0.947 175.965 176.870 0.070 0.000 1.113 260 L CA 0.543 55.416 54.840 0.055 0.000 0.849 260 L CB 0.026 42.157 42.059 0.120 0.000 1.155 260 L HN 0.454 nan 8.230 nan 0.000 0.452 261 L N 6.234 127.480 121.223 0.038 0.000 2.376 261 L HA 0.585 4.916 4.340 -0.016 0.000 0.275 261 L C -1.089 175.772 176.870 -0.015 0.000 0.987 261 L CA -0.767 54.080 54.840 0.011 0.000 0.828 261 L CB 2.042 44.085 42.059 -0.026 0.000 1.249 261 L HN 0.255 nan 8.230 nan 0.000 0.409 262 V N 4.482 124.397 119.914 0.002 0.000 2.409 262 V HA 0.479 4.590 4.120 -0.016 0.000 0.290 262 V C -0.251 175.792 176.094 -0.085 0.000 1.017 262 V CA -0.234 62.026 62.300 -0.067 0.000 0.841 262 V CB 1.886 33.691 31.823 -0.029 0.000 1.003 262 V HN 0.732 nan 8.190 nan 0.000 0.426 263 M N 6.327 125.846 119.600 -0.135 0.000 2.134 263 M HA 0.631 5.101 4.480 -0.016 0.000 0.310 263 M C -0.821 175.344 176.300 -0.224 0.000 0.966 263 M CA -0.082 55.122 55.300 -0.160 0.000 0.922 263 M CB 1.911 34.437 32.600 -0.123 0.000 1.537 263 M HN 0.459 nan 8.290 nan 0.000 0.424 264 M N 3.003 122.381 119.600 -0.369 0.000 2.181 264 M HA 0.576 5.047 4.480 -0.016 0.000 0.323 264 M C -0.452 175.455 176.300 -0.655 0.000 1.004 264 M CA -0.694 54.294 55.300 -0.521 0.000 0.941 264 M CB 1.943 34.089 32.600 -0.756 0.000 1.579 264 M HN 0.658 nan 8.290 nan 0.000 0.427 265 T N 0.959 115.357 114.554 -0.261 0.000 2.906 265 T HA 0.918 5.259 4.350 -0.016 0.000 0.295 265 T C -0.780 174.012 174.700 0.153 0.000 1.061 265 T CA -1.015 61.060 62.100 -0.042 0.000 1.000 265 T CB 2.310 71.161 68.868 -0.028 0.000 1.103 265 T HN 0.913 nan 8.240 nan 0.000 0.486 266 R N 0.008 120.658 120.500 0.251 0.000 2.764 266 R HA 0.781 5.111 4.340 -0.016 0.000 0.270 266 R C -0.536 175.847 176.300 0.138 0.000 1.014 266 R CA -0.955 55.262 56.100 0.195 0.000 0.904 266 R CB 1.218 31.643 30.300 0.207 0.000 1.236 266 R HN 0.603 nan 8.270 nan 0.000 0.466 267 S N -0.096 115.671 115.700 0.112 0.000 2.573 267 S HA -0.020 4.441 4.470 -0.016 0.000 0.277 267 S C 0.529 175.163 174.600 0.056 0.000 1.346 267 S CA -0.241 58.009 58.200 0.084 0.000 1.034 267 S CB 0.730 63.982 63.200 0.086 0.000 0.879 267 S HN 0.724 nan 8.310 nan 0.000 0.528 268 Q N 1.593 121.416 119.800 0.038 0.000 2.435 268 Q HA 0.150 4.481 4.340 -0.016 0.000 0.207 268 Q C 0.734 176.723 176.000 -0.018 0.000 0.956 268 Q CA 0.512 56.316 55.803 0.001 0.000 0.917 268 Q CB -0.001 28.750 28.738 0.022 0.000 0.997 268 Q HN 0.748 nan 8.270 nan 0.000 0.497 269 A N 0.477 123.319 122.820 0.036 0.000 2.322 269 A HA 0.169 4.480 4.320 -0.016 0.000 0.269 269 A C -0.771 176.871 177.584 0.097 0.000 1.094 269 A CA -0.388 51.702 52.037 0.088 0.000 0.807 269 A CB 0.149 19.206 19.000 0.095 0.000 1.047 269 A HN 0.263 nan 8.150 nan 0.000 0.487 270 H N 0.671 119.840 119.070 0.165 0.000 2.983 270 H HA 0.257 4.803 4.556 -0.016 0.000 0.222 270 H C -0.894 174.545 175.328 0.184 0.000 1.828 270 H CA 0.309 56.526 56.048 0.280 0.000 1.309 270 H CB -0.199 29.669 29.762 0.177 0.000 1.644 270 H HN 0.540 nan 8.280 nan 0.000 0.561 271 D N 0.632 121.108 120.400 0.126 0.000 2.453 271 D HA 0.158 4.788 4.640 -0.016 0.000 0.238 271 D C -1.876 174.129 176.300 -0.492 0.000 1.088 271 D CA -2.722 51.221 54.000 -0.096 0.000 0.854 271 D CB 1.732 42.515 40.800 -0.029 0.000 1.076 271 D HN 0.056 nan 8.370 nan 0.000 0.533 272 P HA -0.095 nan 4.420 nan 0.000 0.219 272 P C 0.307 177.292 177.300 -0.525 0.000 1.146 272 P CA 1.133 63.531 63.100 -1.171 0.000 0.808 272 P CB 0.250 31.594 31.700 -0.594 0.000 0.779 273 K N -0.900 119.325 120.400 -0.293 0.000 2.437 273 K HA 0.358 4.668 4.320 -0.016 0.000 0.205 273 K C 0.543 177.082 176.600 -0.101 0.000 1.026 273 K CA -0.420 55.778 56.287 -0.150 0.000 1.153 273 K CB 0.246 32.687 32.500 -0.098 0.000 0.863 273 K HN 0.027 nan 8.250 nan 0.000 0.502 274 A N 1.873 124.628 122.820 -0.108 0.000 2.561 274 A HA -0.061 4.249 4.320 -0.016 0.000 0.234 274 A C 0.239 177.810 177.584 -0.021 0.000 1.055 274 A CA -0.044 51.969 52.037 -0.040 0.000 0.756 274 A CB 0.072 19.067 19.000 -0.008 0.000 0.986 274 A HN 0.303 nan 8.150 nan 0.000 0.505 275 E N 1.482 121.677 120.200 -0.008 0.000 2.502 275 E HA 0.031 4.371 4.350 -0.016 0.000 0.261 275 E C 0.138 176.743 176.600 0.008 0.000 0.974 275 E CA 0.596 56.995 56.400 -0.002 0.000 0.936 275 E CB 0.080 29.780 29.700 0.000 0.000 0.926 275 E HN 0.648 nan 8.360 nan 0.000 0.459 276 N N 2.545 121.250 118.700 0.007 0.000 2.381 276 N HA 0.219 4.950 4.740 -0.016 0.000 0.254 276 N C -0.199 175.317 175.510 0.009 0.000 1.264 276 N CA -0.121 52.937 53.050 0.014 0.000 0.942 276 N CB 0.469 38.964 38.487 0.013 0.000 1.190 276 N HN 0.417 nan 8.380 nan 0.000 0.495 277 L N 0.916 122.144 121.223 0.008 0.000 3.141 277 L HA 0.342 4.673 4.340 -0.016 0.000 0.267 277 L C 1.450 178.315 176.870 -0.010 0.000 1.281 277 L CA -0.136 54.705 54.840 0.001 0.000 1.037 277 L CB 0.020 42.083 42.059 0.006 0.000 1.407 277 L HN 0.421 nan 8.230 nan 0.000 0.566 278 R N 1.035 121.530 120.500 -0.009 0.000 2.103 278 R HA -0.167 4.164 4.340 -0.016 0.000 0.242 278 R C -0.541 175.748 176.300 -0.019 0.000 1.142 278 R CA 1.662 57.753 56.100 -0.015 0.000 0.960 278 R CB -1.233 29.061 30.300 -0.010 0.000 0.858 278 R HN 0.341 nan 8.270 nan 0.000 0.439 279 P HA -0.111 nan 4.420 nan 0.000 0.223 279 P C 1.120 178.404 177.300 -0.026 0.000 1.151 279 P CA 0.679 63.768 63.100 -0.019 0.000 0.787 279 P CB 0.049 31.740 31.700 -0.015 0.000 0.788 280 L N -0.822 120.386 121.223 -0.025 0.000 2.109 280 L HA -0.085 4.246 4.340 -0.016 0.000 0.207 280 L C 1.943 178.786 176.870 -0.044 0.000 1.086 280 L CA 1.711 56.532 54.840 -0.032 0.000 0.760 280 L CB -1.077 40.967 42.059 -0.024 0.000 0.910 280 L HN -0.177 nan 8.230 nan 0.000 0.437 281 I N 0.207 120.750 120.570 -0.045 0.000 2.163 281 I HA -0.220 3.941 4.170 -0.016 0.000 0.243 281 I C 2.582 178.664 176.117 -0.059 0.000 1.085 281 I CA 1.528 62.794 61.300 -0.056 0.000 1.347 281 I CB -2.274 35.694 38.000 -0.053 0.000 1.044 281 I HN 0.396 nan 8.210 nan 0.000 0.408 282 G N 0.291 109.061 108.800 -0.050 0.000 2.446 282 G HA2 -0.294 3.656 3.960 -0.016 0.000 0.217 282 G HA3 -0.294 3.656 3.960 -0.016 0.000 0.217 282 G C 1.630 176.491 174.900 -0.064 0.000 1.168 282 G CA 0.903 45.971 45.100 -0.054 0.000 0.771 282 G HN 0.498 nan 8.290 nan 0.000 0.551 283 E N -0.461 119.705 120.200 -0.056 0.000 2.085 283 E HA -0.132 4.208 4.350 -0.016 0.000 0.194 283 E C 2.445 179.001 176.600 -0.072 0.000 0.994 283 E CA 0.669 57.033 56.400 -0.060 0.000 0.801 283 E CB -0.141 29.530 29.700 -0.050 0.000 0.743 283 E HN 0.271 nan 8.360 nan 0.000 0.453 284 L N 0.698 121.876 121.223 -0.075 0.000 2.046 284 L HA -0.149 4.181 4.340 -0.016 0.000 0.208 284 L C 2.464 179.275 176.870 -0.097 0.000 1.077 284 L CA 1.843 56.631 54.840 -0.086 0.000 0.747 284 L CB -1.038 40.969 42.059 -0.086 0.000 0.896 284 L HN 0.172 nan 8.230 nan 0.000 0.432 285 T N -0.536 113.959 114.554 -0.100 0.000 2.684 285 T HA -0.222 4.119 4.350 -0.016 0.000 0.267 285 T C 1.868 176.479 174.700 -0.148 0.000 1.036 285 T CA 1.489 63.516 62.100 -0.122 0.000 1.148 285 T CB -0.334 68.465 68.868 -0.116 0.000 0.863 285 T HN 0.440 nan 8.240 nan 0.000 0.436 286 A N 0.543 123.284 122.820 -0.132 0.000 1.968 286 A HA 0.107 4.418 4.320 -0.016 0.000 0.217 286 A C 2.207 179.721 177.584 -0.117 0.000 1.169 286 A CA 0.926 52.882 52.037 -0.135 0.000 0.638 286 A CB -0.606 18.331 19.000 -0.106 0.000 0.812 286 A HN 0.423 nan 8.150 nan 0.000 0.446 287 L N 0.383 121.545 121.223 -0.102 0.000 2.027 287 L HA -0.097 4.234 4.340 -0.016 0.000 0.206 287 L C 2.456 179.268 176.870 -0.096 0.000 1.074 287 L CA 2.215 57.000 54.840 -0.091 0.000 0.745 287 L CB -0.221 41.786 42.059 -0.088 0.000 0.898 287 L HN 0.328 nan 8.230 nan 0.000 0.433 288 V N -3.554 116.296 119.914 -0.106 0.000 2.951 288 V HA -0.091 4.019 4.120 -0.016 0.000 0.255 288 V C 2.348 178.378 176.094 -0.107 0.000 1.088 288 V CA 1.114 63.353 62.300 -0.102 0.000 1.109 288 V CB -0.855 30.906 31.823 -0.103 0.000 0.724 288 V HN 0.402 nan 8.190 nan 0.000 0.471 289 L N 1.201 122.342 121.223 -0.137 0.000 2.012 289 L HA 0.009 4.339 4.340 -0.016 0.000 0.210 289 L C 0.041 176.846 176.870 -0.108 0.000 1.073 289 L CA 2.519 57.260 54.840 -0.165 0.000 0.748 289 L CB -1.341 40.555 42.059 -0.272 0.000 0.891 289 L HN 0.307 nan 8.230 nan 0.000 0.431 290 P HA -0.080 nan 4.420 nan 0.000 0.221 290 P C 1.347 178.623 177.300 -0.040 0.000 1.150 290 P CA 1.534 64.601 63.100 -0.055 0.000 0.800 290 P CB -0.108 31.560 31.700 -0.052 0.000 0.787 291 S N -2.016 113.654 115.700 -0.050 0.000 2.593 291 S HA 0.136 4.596 4.470 -0.016 0.000 0.217 291 S C 1.440 176.019 174.600 -0.036 0.000 0.966 291 S CA 0.212 58.387 58.200 -0.041 0.000 0.914 291 S CB -0.910 62.263 63.200 -0.046 0.000 0.776 291 S HN 0.099 nan 8.310 nan 0.000 0.523 292 L N -0.059 121.143 121.223 -0.034 0.000 2.609 292 L HA 0.449 4.779 4.340 -0.016 0.000 0.230 292 L C 0.479 177.355 176.870 0.011 0.000 1.087 292 L CA 0.159 54.988 54.840 -0.020 0.000 0.874 292 L CB 0.130 42.172 42.059 -0.028 0.000 1.114 292 L HN 0.267 nan 8.230 nan 0.000 0.488 293 L N 0.000 121.234 121.223 0.018 0.000 2.949 293 L HA 0.000 4.330 4.340 -0.016 0.000 0.249 293 L CA 0.000 54.869 54.840 0.048 0.000 0.813 293 L CB 0.000 42.105 42.059 0.076 0.000 0.961 293 L HN 0.000 nan 8.230 nan 0.000 0.502