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 1rxu_1_R DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.596 174.600 -0.006 0.000 1.055 4 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 4 S CB 0.000 63.168 63.200 -0.054 0.000 0.593 5 D N 1.105 121.507 120.400 0.003 0.000 2.366 5 D HA 0.199 4.839 4.640 0.000 0.000 0.205 5 D C 0.780 177.099 176.300 0.031 0.000 1.022 5 D CA 1.348 55.358 54.000 0.017 0.000 0.868 5 D CB 0.780 41.590 40.800 0.017 0.000 0.953 5 D HN 0.626 nan 8.370 nan 0.000 0.514 6 V N -2.259 117.671 119.914 0.027 0.000 2.914 6 V HA 0.390 4.510 4.120 0.000 0.000 0.314 6 V C 0.827 176.954 176.094 0.055 0.000 1.084 6 V CA -1.048 61.287 62.300 0.058 0.000 0.963 6 V CB 1.727 33.577 31.823 0.046 0.000 1.025 6 V HN -0.084 nan 8.190 nan 0.000 0.432 7 F N 0.984 120.904 119.950 -0.049 0.000 2.186 7 F HA -0.024 4.503 4.527 0.000 0.000 0.299 7 F C 1.940 177.553 175.800 -0.311 0.000 1.090 7 F CA 2.372 60.266 58.000 -0.176 0.000 1.307 7 F CB 0.217 39.093 39.000 -0.206 0.000 1.019 7 F HN 0.837 nan 8.300 nan 0.000 0.489 8 H N -1.154 117.814 119.070 -0.171 0.000 2.430 8 H HA 0.197 4.753 4.556 0.000 0.000 0.297 8 H C 2.019 177.240 175.328 -0.179 0.000 1.016 8 H CA 0.934 56.840 56.048 -0.237 0.000 1.294 8 H CB -0.217 29.426 29.762 -0.198 0.000 1.465 8 H HN 0.099 nan 8.280 nan 0.000 0.547 9 L N -0.026 121.166 121.223 -0.052 0.000 2.291 9 L HA 0.098 4.438 4.340 0.000 0.000 0.214 9 L C 0.930 177.871 176.870 0.118 0.000 1.120 9 L CA 0.723 55.577 54.840 0.023 0.000 0.799 9 L CB -0.517 41.525 42.059 -0.029 0.000 0.925 9 L HN 0.545 nan 8.230 nan 0.000 0.446 10 G N 1.526 110.302 108.800 -0.039 0.000 2.338 10 G HA2 -0.268 3.692 3.960 0.000 0.000 0.296 10 G HA3 -0.268 3.692 3.960 0.000 0.000 0.296 10 G C -0.242 174.694 174.900 0.059 0.000 1.040 10 G CA 0.149 45.216 45.100 -0.055 0.000 1.004 10 G HN 0.266 nan 8.290 nan 0.000 0.509 11 L N -0.434 120.806 121.223 0.029 0.000 2.309 11 L HA 0.893 5.233 4.340 0.000 0.000 0.261 11 L C 0.668 177.547 176.870 0.015 0.000 1.021 11 L CA -0.645 54.213 54.840 0.030 0.000 0.823 11 L CB 2.462 44.543 42.059 0.037 0.000 1.366 11 L HN 0.380 nan 8.230 nan 0.000 0.423 12 T N -3.501 111.060 114.554 0.012 0.000 2.912 12 T HA 0.301 4.651 4.350 0.000 0.000 0.288 12 T C 0.555 175.260 174.700 0.009 0.000 1.030 12 T CA -0.842 61.263 62.100 0.009 0.000 1.020 12 T CB 2.064 70.934 68.868 0.004 0.000 1.056 12 T HN 0.640 nan 8.240 nan 0.000 0.480 13 K N 0.971 121.377 120.400 0.010 0.000 2.160 13 K HA -0.208 4.112 4.320 0.000 0.000 0.206 13 K C 2.022 178.624 176.600 0.004 0.000 1.047 13 K CA 1.612 57.904 56.287 0.008 0.000 0.930 13 K CB -0.196 32.309 32.500 0.009 0.000 0.720 13 K HN 0.709 nan 8.250 nan 0.000 0.450 14 N N 0.334 119.035 118.700 0.002 0.000 2.244 14 N HA -0.142 4.598 4.740 0.000 0.000 0.183 14 N C 0.830 176.337 175.510 -0.004 0.000 1.016 14 N CA 0.976 54.025 53.050 -0.002 0.000 0.866 14 N CB 0.076 38.561 38.487 -0.003 0.000 0.980 14 N HN 0.231 nan 8.380 nan 0.000 0.430 15 D N 0.774 121.172 120.400 -0.004 0.000 2.178 15 D HA -0.119 4.521 4.640 0.000 0.000 0.201 15 D C 1.811 178.107 176.300 -0.006 0.000 0.980 15 D CA 0.631 54.626 54.000 -0.008 0.000 0.842 15 D CB 0.020 40.817 40.800 -0.006 0.000 0.948 15 D HN 0.263 nan 8.370 nan 0.000 0.472 16 L N 0.033 121.255 121.223 -0.001 0.000 2.240 16 L HA 0.001 4.341 4.340 0.000 0.000 0.211 16 L C 0.809 177.677 176.870 -0.004 0.000 1.106 16 L CA 0.693 55.533 54.840 -0.001 0.000 0.793 16 L CB -0.359 41.699 42.059 -0.002 0.000 0.927 16 L HN -0.011 nan 8.230 nan 0.000 0.446 17 Q N -0.491 119.306 119.800 -0.005 0.000 2.468 17 Q HA -0.246 4.094 4.340 0.000 0.000 0.289 17 Q C 0.999 176.995 176.000 -0.006 0.000 1.299 17 Q CA 0.365 56.165 55.803 -0.005 0.000 0.838 17 Q CB -1.666 27.069 28.738 -0.005 0.000 1.195 17 Q HN 0.617 nan 8.270 nan 0.000 0.456 18 G N -2.239 106.557 108.800 -0.007 0.000 2.148 18 G HA2 -0.256 3.704 3.960 0.000 0.000 0.254 18 G HA3 -0.256 3.704 3.960 0.000 0.000 0.254 18 G C 0.259 175.149 174.900 -0.016 0.000 0.981 18 G CA 0.199 45.293 45.100 -0.010 0.000 0.670 18 G HN 1.175 nan 8.290 nan 0.000 0.528 19 A N -0.042 122.767 122.820 -0.019 0.000 2.531 19 A HA 0.610 4.930 4.320 0.000 0.000 0.236 19 A C 1.475 179.028 177.584 -0.052 0.000 1.062 19 A CA 1.720 53.738 52.037 -0.031 0.000 0.760 19 A CB 0.262 19.245 19.000 -0.027 0.000 0.995 19 A HN 1.543 nan 8.150 nan 0.000 0.501 20 T N 0.054 114.565 114.554 -0.070 0.000 3.016 20 T HA 0.359 4.709 4.350 0.000 0.000 0.271 20 T C 0.145 174.742 174.700 -0.170 0.000 0.968 20 T CA 0.053 62.092 62.100 -0.101 0.000 0.891 20 T CB -0.375 68.453 68.868 -0.067 0.000 1.149 20 T HN 0.506 nan 8.240 nan 0.000 0.524 21 L N 1.780 122.910 121.223 -0.155 0.000 2.346 21 L HA 0.866 5.206 4.340 0.000 0.000 0.276 21 L C -1.335 175.419 176.870 -0.192 0.000 1.006 21 L CA -0.963 53.761 54.840 -0.193 0.000 0.817 21 L CB 1.750 43.743 42.059 -0.110 0.000 1.272 21 L HN 0.217 nan 8.230 nan 0.000 0.421 22 A N 5.830 128.492 122.820 -0.263 0.000 2.343 22 A HA 0.643 4.963 4.320 0.000 0.000 0.308 22 A C -0.871 176.690 177.584 -0.038 0.000 1.092 22 A CA -0.543 51.411 52.037 -0.139 0.000 0.751 22 A CB 0.918 19.826 19.000 -0.153 0.000 1.203 22 A HN 0.676 nan 8.150 nan 0.000 0.452 23 I N 2.934 123.509 120.570 0.007 0.000 2.352 23 I HA 0.281 4.451 4.170 0.000 0.000 0.290 23 I C -0.008 176.151 176.117 0.070 0.000 1.036 23 I CA -0.408 60.913 61.300 0.035 0.000 1.336 23 I CB 1.447 39.458 38.000 0.018 0.000 1.407 23 I HN 0.464 nan 8.210 nan 0.000 0.497 24 V N 6.106 126.077 119.914 0.094 0.000 2.250 24 V HA 0.483 4.603 4.120 0.000 0.000 0.268 24 V C -2.435 173.704 176.094 0.074 0.000 1.043 24 V CA -1.932 60.435 62.300 0.112 0.000 0.814 24 V CB 0.269 32.194 31.823 0.170 0.000 1.072 24 V HN 0.465 nan 8.190 nan 0.000 0.451 25 P HA 0.326 nan 4.420 nan 0.000 0.276 25 P C 0.863 178.184 177.300 0.035 0.000 1.261 25 P CA 0.260 63.378 63.100 0.030 0.000 0.800 25 P CB 1.860 33.565 31.700 0.009 0.000 1.066 26 G N -0.335 108.474 108.800 0.016 0.000 2.486 26 G HA2 -0.046 3.914 3.960 0.000 0.000 0.210 26 G HA3 -0.046 3.914 3.960 0.000 0.000 0.210 26 G C 0.231 175.123 174.900 -0.013 0.000 1.168 26 G CA 0.376 45.480 45.100 0.007 0.000 0.820 26 G HN 0.516 nan 8.290 nan 0.000 0.544 27 D N 0.649 121.037 120.400 -0.020 0.000 2.312 27 D HA 0.278 4.918 4.640 0.000 0.000 0.252 27 D C -1.466 174.817 176.300 -0.028 0.000 1.150 27 D CA -2.362 51.618 54.000 -0.034 0.000 0.870 27 D CB 1.953 42.731 40.800 -0.036 0.000 1.153 27 D HN -0.037 nan 8.370 nan 0.000 0.457 28 P HA -0.053 nan 4.420 nan 0.000 0.222 28 P C 0.432 177.721 177.300 -0.018 0.000 1.147 28 P CA 0.716 63.810 63.100 -0.010 0.000 0.790 28 P CB 0.356 32.046 31.700 -0.017 0.000 0.780 29 D N -1.078 119.301 120.400 -0.035 0.000 2.277 29 D HA -0.052 4.588 4.640 0.000 0.000 0.208 29 D C 1.841 178.092 176.300 -0.081 0.000 0.962 29 D CA 0.561 54.532 54.000 -0.049 0.000 0.865 29 D CB -0.168 40.607 40.800 -0.042 0.000 0.939 29 D HN 0.190 nan 8.370 nan 0.000 0.510 30 R N 0.758 121.214 120.500 -0.073 0.000 2.307 30 R HA -0.005 4.335 4.340 0.000 0.000 0.199 30 R C 1.888 178.107 176.300 -0.134 0.000 1.000 30 R CA 0.077 56.123 56.100 -0.088 0.000 1.023 30 R CB 0.208 30.475 30.300 -0.055 0.000 0.908 30 R HN -0.032 nan 8.270 nan 0.000 0.473 31 V N 0.722 120.546 119.914 -0.150 0.000 2.244 31 V HA -0.247 3.873 4.120 0.000 0.000 0.244 31 V C 2.319 178.113 176.094 -0.500 0.000 1.042 31 V CA 2.115 64.290 62.300 -0.208 0.000 1.006 31 V CB -0.517 31.256 31.823 -0.084 0.000 0.641 31 V HN 0.437 nan 8.190 nan 0.000 0.446 32 E N 0.399 120.139 120.200 -0.766 0.000 2.051 32 E HA -0.318 4.032 4.350 0.000 0.000 0.192 32 E C 2.248 178.474 176.600 -0.623 0.000 0.991 32 E CA 1.660 57.340 56.400 -1.199 0.000 0.799 32 E CB -0.072 29.016 29.700 -1.021 0.000 0.748 32 E HN 0.411 nan 8.360 nan 0.000 0.449 33 K N 0.510 120.690 120.400 -0.367 0.000 2.077 33 K HA -0.184 4.136 4.320 0.000 0.000 0.213 33 K C 2.021 178.511 176.600 -0.184 0.000 1.051 33 K CA 1.839 57.995 56.287 -0.218 0.000 0.929 33 K CB -0.301 32.111 32.500 -0.147 0.000 0.715 33 K HN 0.250 nan 8.250 nan 0.000 0.451 34 I N -0.624 119.834 120.570 -0.187 0.000 2.277 34 I HA -0.194 3.976 4.170 0.000 0.000 0.243 34 I C 2.155 178.198 176.117 -0.124 0.000 1.094 34 I CA 1.023 62.250 61.300 -0.123 0.000 1.393 34 I CB -0.291 37.657 38.000 -0.087 0.000 1.078 34 I HN 0.149 nan 8.210 nan 0.000 0.417 35 A N 0.809 123.513 122.820 -0.192 0.000 1.986 35 A HA -0.232 4.088 4.320 0.000 0.000 0.220 35 A C 2.486 180.022 177.584 -0.079 0.000 1.171 35 A CA 1.949 53.918 52.037 -0.113 0.000 0.640 35 A CB -0.884 18.029 19.000 -0.145 0.000 0.811 35 A HN 0.447 nan 8.150 nan 0.000 0.451 36 A N -0.565 122.162 122.820 -0.154 0.000 2.019 36 A HA 0.001 4.321 4.320 0.000 0.000 0.219 36 A C 1.899 179.457 177.584 -0.043 0.000 1.164 36 A CA 1.273 53.257 52.037 -0.089 0.000 0.644 36 A CB -0.416 18.511 19.000 -0.121 0.000 0.805 36 A HN 0.433 nan 8.150 nan 0.000 0.449 37 L N -1.111 120.084 121.223 -0.047 0.000 2.549 37 L HA 0.022 4.362 4.340 0.000 0.000 0.229 37 L C 0.894 177.757 176.870 -0.010 0.000 1.158 37 L CA 0.816 55.640 54.840 -0.027 0.000 0.842 37 L CB -0.805 41.237 42.059 -0.028 0.000 0.952 37 L HN 0.513 nan 8.230 nan 0.000 0.452 38 M N -1.645 117.954 119.600 -0.002 0.000 2.861 38 M HA 0.330 4.810 4.480 0.000 0.000 0.294 38 M C -0.642 175.674 176.300 0.026 0.000 1.185 38 M CA -0.898 54.410 55.300 0.013 0.000 0.809 38 M CB 1.288 33.900 32.600 0.019 0.000 1.722 38 M HN -0.197 nan 8.290 nan 0.000 0.496 39 D N 1.247 121.664 120.400 0.029 0.000 2.253 39 D HA 0.209 4.849 4.640 0.000 0.000 0.249 39 D C -0.398 175.932 176.300 0.050 0.000 1.049 39 D CA -0.117 53.903 54.000 0.033 0.000 0.929 39 D CB 0.805 41.619 40.800 0.023 0.000 1.176 39 D HN 0.408 nan 8.370 nan 0.000 0.437 40 K N -0.711 119.721 120.400 0.052 0.000 3.451 40 K HA -0.148 4.172 4.320 0.000 0.000 0.273 40 K C -2.450 174.207 176.600 0.096 0.000 0.944 40 K CA 0.160 56.483 56.287 0.059 0.000 0.734 40 K CB -1.779 30.743 32.500 0.037 0.000 1.437 40 K HN 0.322 nan 8.250 nan 0.000 0.454 41 P HA 0.216 nan 4.420 nan 0.000 0.276 41 P C -0.348 177.121 177.300 0.281 0.000 1.243 41 P CA -0.324 62.958 63.100 0.305 0.000 0.768 41 P CB 1.092 33.002 31.700 0.351 0.000 0.856 42 V N 4.074 124.079 119.914 0.151 0.000 2.686 42 V HA 0.283 4.403 4.120 0.000 0.000 0.306 42 V C 0.115 175.732 176.094 -0.795 0.000 1.065 42 V CA -0.899 61.248 62.300 -0.256 0.000 0.894 42 V CB 2.243 33.981 31.823 -0.141 0.000 1.004 42 V HN 0.417 nan 8.190 nan 0.000 0.424 43 K N 3.893 123.412 120.400 -1.468 0.000 2.322 43 K HA 0.410 4.730 4.320 0.000 0.000 0.283 43 K C 0.243 176.428 176.600 -0.692 0.000 1.042 43 K CA -0.192 55.088 56.287 -1.679 0.000 0.958 43 K CB 0.801 32.485 32.500 -1.360 0.000 0.984 43 K HN 0.651 nan 8.250 nan 0.000 0.473 44 L N 2.504 123.449 121.223 -0.464 0.000 2.347 44 L HA 0.336 4.676 4.340 0.000 0.000 0.196 44 L C 0.453 177.243 176.870 -0.132 0.000 1.072 44 L CA 0.199 54.915 54.840 -0.206 0.000 0.817 44 L CB 0.346 42.350 42.059 -0.092 0.000 1.029 44 L HN 0.786 nan 8.230 nan 0.000 0.478 45 A N -1.139 121.623 122.820 -0.097 0.000 2.608 45 A HA 0.603 4.923 4.320 0.000 0.000 0.292 45 A C -1.183 176.355 177.584 -0.077 0.000 1.066 45 A CA -0.268 51.728 52.037 -0.069 0.000 0.676 45 A CB 1.762 20.807 19.000 0.074 0.000 1.277 45 A HN -0.117 nan 8.150 nan 0.000 0.413 46 S N 0.780 116.320 115.700 -0.267 0.000 2.737 46 S HA 0.629 5.099 4.470 0.000 0.000 0.269 46 S C -1.679 172.650 174.600 -0.453 0.000 1.150 46 S CA -0.484 57.599 58.200 -0.194 0.000 1.077 46 S CB 0.249 63.388 63.200 -0.102 0.000 1.075 46 S HN 0.720 nan 8.310 nan 0.000 0.476 47 H N 3.274 122.412 119.070 0.113 0.000 2.759 47 H HA 0.534 5.090 4.556 0.000 0.000 0.354 47 H C 0.601 176.009 175.328 0.134 0.000 1.074 47 H CA -0.468 55.645 56.048 0.107 0.000 1.226 47 H CB 1.619 31.444 29.762 0.105 0.000 1.648 47 H HN 0.751 nan 8.280 nan 0.000 0.529 48 R N 0.441 121.035 120.500 0.157 0.000 3.750 48 R HA -0.247 4.093 4.340 0.000 0.000 0.495 48 R C 1.298 177.516 176.300 -0.137 0.000 0.241 48 R CA 1.989 58.099 56.100 0.016 0.000 1.551 48 R CB -0.672 29.660 30.300 0.053 0.000 0.956 48 R HN 0.803 nan 8.270 nan 0.000 0.584 49 E N 1.620 121.561 120.200 -0.432 0.000 2.511 49 E HA -0.046 4.304 4.350 0.000 0.000 0.196 49 E C -0.271 176.042 176.600 -0.479 0.000 1.066 49 E CA 0.767 56.874 56.400 -0.488 0.000 0.871 49 E CB 0.038 29.400 29.700 -0.565 0.000 0.863 49 E HN 0.302 nan 8.360 nan 0.000 0.520 50 F N 1.839 121.832 119.950 0.072 0.000 2.313 50 F HA 0.307 4.834 4.527 -0.000 0.000 0.369 50 F C 0.178 176.030 175.800 0.087 0.000 1.109 50 F CA -0.592 57.459 58.000 0.086 0.000 1.132 50 F CB 1.406 40.472 39.000 0.110 0.000 1.291 50 F HN -0.327 nan 8.300 nan 0.000 0.496 51 T N 2.006 116.692 114.554 0.220 0.000 2.771 51 T HA 0.522 4.872 4.350 0.000 0.000 0.281 51 T C -0.050 174.807 174.700 0.262 0.000 0.982 51 T CA -0.548 61.676 62.100 0.206 0.000 0.978 51 T CB 1.173 70.147 68.868 0.178 0.000 0.930 51 T HN 0.402 nan 8.240 nan 0.000 0.447 52 T N 3.269 117.977 114.554 0.257 0.000 2.824 52 T HA 0.517 4.867 4.350 0.000 0.000 0.282 52 T C -1.166 173.698 174.700 0.273 0.000 0.993 52 T CA -0.638 61.609 62.100 0.245 0.000 0.967 52 T CB 0.816 69.774 68.868 0.150 0.000 0.960 52 T HN 0.469 nan 8.240 nan 0.000 0.441 53 W N 1.603 122.919 121.300 0.027 0.000 2.864 53 W HA 0.665 5.325 4.660 -0.000 0.000 0.343 53 W C 0.148 176.674 176.519 0.011 0.000 1.109 53 W CA -1.084 56.270 57.345 0.015 0.000 1.192 53 W CB 1.403 30.869 29.460 0.010 0.000 1.426 53 W HN 0.388 nan 8.180 nan 0.000 0.529 54 R N 1.498 122.109 120.500 0.185 0.000 2.664 54 R HA 0.888 5.228 4.340 0.000 0.000 0.286 54 R C -0.614 175.781 176.300 0.158 0.000 0.967 54 R CA -0.368 55.806 56.100 0.123 0.000 0.933 54 R CB 1.525 31.850 30.300 0.042 0.000 1.146 54 R HN 0.645 nan 8.270 nan 0.000 0.468 55 A N 2.270 125.158 122.820 0.113 0.000 2.533 55 A HA 0.493 4.813 4.320 0.000 0.000 0.293 55 A C -1.565 176.051 177.584 0.054 0.000 1.228 55 A CA -0.679 51.417 52.037 0.098 0.000 0.689 55 A CB 1.753 20.816 19.000 0.105 0.000 1.303 55 A HN 0.687 nan 8.150 nan 0.000 0.444 56 E N -0.484 119.741 120.200 0.042 0.000 2.248 56 E HA 0.566 4.916 4.350 0.000 0.000 0.267 56 E C -2.136 174.475 176.600 0.018 0.000 0.877 56 E CA -0.624 55.791 56.400 0.025 0.000 0.759 56 E CB 2.095 31.808 29.700 0.022 0.000 1.182 56 E HN 0.391 nan 8.360 nan 0.000 0.418 57 L N 3.987 125.216 121.223 0.009 0.000 2.372 57 L HA 0.276 4.616 4.340 0.000 0.000 0.274 57 L C -1.026 175.845 176.870 0.001 0.000 0.988 57 L CA -0.096 54.746 54.840 0.004 0.000 0.833 57 L CB 1.345 43.404 42.059 0.000 0.000 1.236 57 L HN 0.544 nan 8.230 nan 0.000 0.410 58 D N 4.355 124.757 120.400 0.002 0.000 2.701 58 D HA -0.210 4.430 4.640 0.000 0.000 0.235 58 D C 1.159 177.459 176.300 0.001 0.000 1.155 58 D CA 1.511 55.511 54.000 0.001 0.000 0.649 58 D CB -0.920 39.879 40.800 -0.002 0.000 1.050 58 D HN 1.140 nan 8.370 nan 0.000 0.425 59 G N -0.846 107.956 108.800 0.003 0.000 2.148 59 G HA2 -0.348 3.612 3.960 0.000 0.000 0.254 59 G HA3 -0.348 3.612 3.960 0.000 0.000 0.254 59 G C 0.209 175.110 174.900 0.002 0.000 0.981 59 G CA 0.716 45.817 45.100 0.003 0.000 0.670 59 G HN 0.448 nan 8.290 nan 0.000 0.528 60 K N 0.376 120.776 120.400 0.001 0.000 2.259 60 K HA 0.481 4.801 4.320 0.000 0.000 0.252 60 K C -2.896 173.704 176.600 -0.001 0.000 0.936 60 K CA -2.036 54.249 56.287 -0.002 0.000 0.810 60 K CB 2.630 35.126 32.500 -0.006 0.000 1.143 60 K HN -0.053 nan 8.250 nan 0.000 0.427 61 P HA 0.157 nan 4.420 nan 0.000 0.271 61 P C -0.815 176.482 177.300 -0.005 0.000 1.216 61 P CA -0.351 62.749 63.100 0.001 0.000 0.771 61 P CB 0.713 32.411 31.700 -0.002 0.000 0.864 62 V N 4.863 124.781 119.914 0.005 0.000 2.789 62 V HA 0.377 4.497 4.120 0.000 0.000 0.311 62 V C -0.187 175.919 176.094 0.020 0.000 1.073 62 V CA -0.697 61.602 62.300 -0.000 0.000 0.921 62 V CB 2.322 34.146 31.823 0.003 0.000 1.009 62 V HN 0.388 nan 8.190 nan 0.000 0.426 63 I N 4.317 124.892 120.570 0.008 0.000 2.392 63 I HA 0.468 4.638 4.170 0.000 0.000 0.295 63 I C -0.262 175.889 176.117 0.058 0.000 0.985 63 I CA -0.473 60.852 61.300 0.041 0.000 1.221 63 I CB 1.888 39.900 38.000 0.021 0.000 1.366 63 I HN 0.252 nan 8.210 nan 0.000 0.467 64 V N 5.609 125.588 119.914 0.108 0.000 2.398 64 V HA 0.426 4.546 4.120 0.000 0.000 0.286 64 V C -0.252 175.930 176.094 0.145 0.000 1.026 64 V CA -0.476 61.886 62.300 0.102 0.000 0.868 64 V CB 1.947 33.813 31.823 0.071 0.000 0.982 64 V HN 0.900 nan 8.190 nan 0.000 0.443 65 C N 5.031 124.410 119.300 0.133 0.000 2.607 65 C HA 0.665 5.125 4.460 0.000 0.000 0.350 65 C C 0.449 175.540 174.990 0.169 0.000 1.101 65 C CA -0.409 58.711 59.018 0.170 0.000 1.282 65 C CB 0.972 28.816 27.740 0.172 0.000 1.825 65 C HN 1.060 nan 8.230 nan 0.000 0.460 66 S N 3.402 119.208 115.700 0.177 0.000 2.592 66 S HA 0.428 4.898 4.470 0.000 0.000 0.271 66 S C 0.901 175.632 174.600 0.219 0.000 1.326 66 S CA 0.401 58.685 58.200 0.141 0.000 1.024 66 S CB 1.351 64.597 63.200 0.076 0.000 0.921 66 S HN 1.044 nan 8.310 nan 0.000 0.527 67 T N -1.578 113.062 114.554 0.143 0.000 2.990 67 T HA 0.539 4.889 4.350 0.000 0.000 0.249 67 T C 1.185 175.909 174.700 0.041 0.000 1.039 67 T CA 0.293 62.505 62.100 0.187 0.000 1.036 67 T CB -0.820 68.120 68.868 0.121 0.000 0.994 67 T HN 1.913 nan 8.240 nan 0.000 0.489 68 G N 1.519 110.286 108.800 -0.054 0.000 2.782 68 G HA2 -0.112 3.848 3.960 0.000 0.000 0.228 68 G HA3 -0.112 3.848 3.960 0.000 0.000 0.228 68 G C -0.653 174.215 174.900 -0.052 0.000 1.372 68 G CA -0.507 44.524 45.100 -0.115 0.000 0.862 68 G HN 0.630 nan 8.290 nan 0.000 0.547 69 I N 2.163 122.698 120.570 -0.058 0.000 2.371 69 I HA 0.552 4.722 4.170 0.000 0.000 0.290 69 I C 1.054 177.161 176.117 -0.016 0.000 1.028 69 I CA 1.104 62.384 61.300 -0.032 0.000 1.345 69 I CB 0.799 38.773 38.000 -0.044 0.000 1.407 69 I HN 2.003 nan 8.210 nan 0.000 0.501 70 G N 3.839 112.639 108.800 -0.001 0.000 2.619 70 G HA2 -0.054 3.906 3.960 0.000 0.000 0.686 70 G HA3 -0.054 3.906 3.960 0.000 0.000 0.686 70 G C 0.488 175.393 174.900 0.007 0.000 1.256 70 G CA -0.498 44.604 45.100 0.004 0.000 0.826 70 G HN 0.917 nan 8.290 nan 0.000 0.619 71 G N 0.703 109.505 108.800 0.003 0.000 2.586 71 G HA2 -0.005 3.955 3.960 0.000 0.000 0.218 71 G HA3 -0.005 3.955 3.960 0.000 0.000 0.218 71 G C 0.199 175.103 174.900 0.007 0.000 1.216 71 G CA 2.345 47.445 45.100 -0.001 0.000 0.786 71 G HN 0.734 nan 8.290 nan 0.000 0.583 72 P HA -0.197 nan 4.420 nan 0.000 0.214 72 P C 2.535 179.863 177.300 0.047 0.000 1.172 72 P CA 2.868 65.972 63.100 0.006 0.000 0.925 72 P CB -0.409 31.291 31.700 -0.000 0.000 0.793 73 S N -2.178 113.568 115.700 0.077 0.000 2.399 73 S HA -0.141 4.329 4.470 0.000 0.000 0.231 73 S C 1.930 176.669 174.600 0.230 0.000 1.022 73 S CA 1.928 60.247 58.200 0.198 0.000 0.983 73 S CB -1.971 61.311 63.200 0.137 0.000 0.803 73 S HN 0.121 nan 8.310 nan 0.000 0.480 74 T N 3.001 117.623 114.554 0.113 0.000 2.720 74 T HA -0.120 4.230 4.350 0.000 0.000 0.268 74 T C 2.306 177.002 174.700 -0.007 0.000 1.037 74 T CA 1.890 64.027 62.100 0.062 0.000 1.144 74 T CB -0.773 68.097 68.868 0.004 0.000 0.864 74 T HN 0.809 nan 8.240 nan 0.000 0.444 75 S N 1.119 116.817 115.700 -0.004 0.000 2.419 75 S HA -0.015 4.455 4.470 0.000 0.000 0.233 75 S C 2.041 176.637 174.600 -0.007 0.000 1.016 75 S CA 0.655 58.853 58.200 -0.003 0.000 0.974 75 S CB -0.721 62.570 63.200 0.150 0.000 0.786 75 S HN 0.518 nan 8.310 nan 0.000 0.492 76 I N 1.969 122.516 120.570 -0.038 0.000 2.162 76 I HA -0.045 4.125 4.170 0.000 0.000 0.238 76 I C 3.170 179.148 176.117 -0.230 0.000 1.076 76 I CA 1.009 62.210 61.300 -0.165 0.000 1.353 76 I CB -0.968 36.843 38.000 -0.317 0.000 1.063 76 I HN 0.420 nan 8.210 nan 0.000 0.408 77 A N 0.906 123.587 122.820 -0.232 0.000 1.892 77 A HA -0.183 4.137 4.320 0.000 0.000 0.218 77 A C 2.438 179.988 177.584 -0.057 0.000 1.188 77 A CA 2.140 54.065 52.037 -0.187 0.000 0.631 77 A CB -1.104 17.925 19.000 0.048 0.000 0.822 77 A HN 0.254 nan 8.150 nan 0.000 0.447 78 V N 0.131 119.980 119.914 -0.108 0.000 2.261 78 V HA -0.271 3.849 4.120 0.000 0.000 0.246 78 V C 2.623 178.638 176.094 -0.132 0.000 1.047 78 V CA 2.510 64.648 62.300 -0.270 0.000 1.015 78 V CB -0.887 30.576 31.823 -0.600 0.000 0.642 78 V HN 0.761 nan 8.190 nan 0.000 0.446 79 E N 0.992 121.135 120.200 -0.095 0.000 2.049 79 E HA -0.273 4.077 4.350 0.000 0.000 0.198 79 E C 2.082 178.704 176.600 0.037 0.000 1.007 79 E CA 2.258 58.656 56.400 -0.004 0.000 0.809 79 E CB -0.366 29.358 29.700 0.039 0.000 0.749 79 E HN 0.698 nan 8.360 nan 0.000 0.450 80 E N -0.254 119.953 120.200 0.013 0.000 2.107 80 E HA -0.103 4.247 4.350 0.000 0.000 0.191 80 E C 2.332 178.970 176.600 0.064 0.000 0.982 80 E CA 0.925 57.342 56.400 0.029 0.000 0.809 80 E CB -0.137 29.556 29.700 -0.013 0.000 0.756 80 E HN 0.317 nan 8.360 nan 0.000 0.459 81 L N 0.646 121.936 121.223 0.110 0.000 2.141 81 L HA -0.136 4.204 4.340 0.000 0.000 0.209 81 L C 2.554 179.538 176.870 0.191 0.000 1.094 81 L CA 0.832 55.772 54.840 0.167 0.000 0.763 81 L CB -0.364 41.867 42.059 0.288 0.000 0.908 81 L HN 0.129 nan 8.230 nan 0.000 0.437 82 A N -0.554 122.425 122.820 0.266 0.000 1.898 82 A HA -0.230 4.090 4.320 0.000 0.000 0.216 82 A C 2.218 179.870 177.584 0.113 0.000 1.181 82 A CA 1.336 53.508 52.037 0.225 0.000 0.620 82 A CB -0.405 18.719 19.000 0.208 0.000 0.819 82 A HN 0.450 nan 8.150 nan 0.000 0.442 83 Q N -1.090 118.764 119.800 0.089 0.000 2.135 83 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 83 Q C 1.404 177.433 176.000 0.049 0.000 0.981 83 Q CA 1.044 56.883 55.803 0.061 0.000 0.856 83 Q CB -0.225 28.546 28.738 0.055 0.000 0.902 83 Q HN 0.468 nan 8.270 nan 0.000 0.425 84 L N -1.226 120.027 121.223 0.050 0.000 2.599 84 L HA 0.083 4.423 4.340 0.000 0.000 0.230 84 L C 1.351 178.233 176.870 0.021 0.000 1.141 84 L CA 1.572 56.431 54.840 0.033 0.000 0.877 84 L CB -0.078 41.999 42.059 0.032 0.000 1.009 84 L HN 0.406 nan 8.230 nan 0.000 0.447 85 G N -1.566 107.250 108.800 0.027 0.000 2.205 85 G HA2 -0.173 3.787 3.960 0.000 0.000 0.180 85 G HA3 -0.173 3.787 3.960 0.000 0.000 0.180 85 G C 0.383 175.270 174.900 -0.022 0.000 1.004 85 G CA -0.433 44.672 45.100 0.009 0.000 0.670 85 G HN 0.075 nan 8.290 nan 0.000 0.496 86 I N 1.007 121.550 120.570 -0.045 0.000 2.648 86 I HA 0.285 4.455 4.170 0.000 0.000 0.284 86 I C 1.319 177.328 176.117 -0.179 0.000 1.153 86 I CA 0.315 61.493 61.300 -0.203 0.000 1.426 86 I CB 1.004 38.770 38.000 -0.391 0.000 1.381 86 I HN 0.069 nan 8.210 nan 0.000 0.571 87 R N 2.876 123.240 120.500 -0.227 0.000 2.453 87 R HA 0.186 4.526 4.340 0.000 0.000 0.233 87 R C -0.121 176.130 176.300 -0.081 0.000 0.895 87 R CA 0.295 56.355 56.100 -0.066 0.000 1.028 87 R CB 0.427 30.714 30.300 -0.020 0.000 1.255 87 R HN 0.532 nan 8.270 nan 0.000 0.571 88 T N 1.297 115.679 114.554 -0.287 0.000 2.812 88 T HA 0.587 4.937 4.350 0.000 0.000 0.282 88 T C -0.879 173.597 174.700 -0.373 0.000 0.990 88 T CA -0.283 61.717 62.100 -0.166 0.000 0.960 88 T CB 1.222 70.033 68.868 -0.094 0.000 0.948 88 T HN -0.158 nan 8.240 nan 0.000 0.438 89 F N 2.671 122.618 119.950 -0.006 0.000 2.477 89 F HA 0.540 5.067 4.527 0.000 0.000 0.335 89 F C -0.170 175.625 175.800 -0.008 0.000 1.130 89 F CA -1.064 56.932 58.000 -0.007 0.000 0.948 89 F CB 1.324 40.315 39.000 -0.015 0.000 1.154 89 F HN 0.188 nan 8.300 nan 0.000 0.439 90 L N 4.424 125.724 121.223 0.128 0.000 2.298 90 L HA 0.511 4.851 4.340 0.000 0.000 0.284 90 L C -0.014 176.902 176.870 0.078 0.000 1.013 90 L CA -0.657 54.229 54.840 0.076 0.000 0.824 90 L CB 1.711 43.787 42.059 0.028 0.000 1.221 90 L HN 0.611 nan 8.230 nan 0.000 0.418 91 R N 3.906 124.444 120.500 0.065 0.000 2.308 91 R HA 0.460 4.800 4.340 0.000 0.000 0.305 91 R C -0.921 175.395 176.300 0.027 0.000 1.053 91 R CA -0.453 55.677 56.100 0.049 0.000 0.957 91 R CB 1.271 31.593 30.300 0.036 0.000 1.022 91 R HN 0.463 nan 8.270 nan 0.000 0.461 92 I N 4.094 124.678 120.570 0.024 0.000 2.418 92 I HA 0.496 4.666 4.170 0.000 0.000 0.287 92 I C -0.592 175.532 176.117 0.012 0.000 1.008 92 I CA -0.026 61.281 61.300 0.012 0.000 1.104 92 I CB 1.306 39.310 38.000 0.007 0.000 1.264 92 I HN 0.842 nan 8.210 nan 0.000 0.438 93 G N 4.676 113.482 108.800 0.009 0.000 3.015 93 G HA2 0.720 4.680 3.960 0.000 0.000 0.281 93 G HA3 0.720 4.680 3.960 0.000 0.000 0.281 93 G C -1.000 173.908 174.900 0.013 0.000 1.386 93 G CA -0.407 44.700 45.100 0.012 0.000 0.959 93 G HN 0.580 nan 8.290 nan 0.000 0.522 94 T N -2.845 111.721 114.554 0.019 0.000 2.887 94 T HA 0.738 5.088 4.350 0.000 0.000 0.288 94 T C -0.473 174.248 174.700 0.036 0.000 1.021 94 T CA -0.668 61.448 62.100 0.026 0.000 1.000 94 T CB 2.068 70.953 68.868 0.028 0.000 1.034 94 T HN 0.846 nan 8.240 nan 0.000 0.467 95 T N 0.065 114.640 114.554 0.035 0.000 2.843 95 T HA 0.693 5.043 4.350 0.000 0.000 0.302 95 T C -0.511 174.207 174.700 0.030 0.000 1.232 95 T CA -0.409 61.712 62.100 0.034 0.000 1.009 95 T CB 1.427 70.305 68.868 0.015 0.000 1.254 95 T HN 1.166 nan 8.240 nan 0.000 0.504 96 G N 1.400 110.218 108.800 0.031 0.000 2.368 96 G HA2 0.648 4.608 3.960 0.000 0.000 0.320 96 G HA3 0.648 4.608 3.960 0.000 0.000 0.320 96 G C -0.064 174.836 174.900 0.000 0.000 1.158 96 G CA -0.248 44.864 45.100 0.020 0.000 0.912 96 G HN 0.978 nan 8.290 nan 0.000 0.456 97 A N 2.081 124.881 122.820 -0.033 0.000 2.388 97 A HA 0.533 4.853 4.320 0.000 0.000 0.257 97 A C 1.098 178.635 177.584 -0.079 0.000 1.095 97 A CA -0.413 51.571 52.037 -0.088 0.000 0.791 97 A CB 0.257 19.181 19.000 -0.127 0.000 1.029 97 A HN 1.265 nan 8.150 nan 0.000 0.489 98 I N -1.947 118.551 120.570 -0.119 0.000 4.154 98 I HA 0.231 4.401 4.170 0.000 0.000 0.334 98 I C -0.088 175.973 176.117 -0.092 0.000 1.371 98 I CA -0.293 60.957 61.300 -0.083 0.000 1.110 98 I CB 0.190 38.125 38.000 -0.108 0.000 1.085 98 I HN 0.340 nan 8.210 nan 0.000 0.398 99 Q N 2.923 122.619 119.800 -0.172 0.000 2.241 99 Q HA 0.366 4.706 4.340 0.000 0.000 0.254 99 Q C -1.820 174.038 176.000 -0.236 0.000 0.917 99 Q CA -2.082 53.594 55.803 -0.210 0.000 0.919 99 Q CB 1.765 30.267 28.738 -0.394 0.000 1.237 99 Q HN 0.062 nan 8.270 nan 0.000 0.434 100 P HA -0.135 nan 4.420 nan 0.000 0.229 100 P C 0.750 178.025 177.300 -0.040 0.000 1.160 100 P CA 1.316 64.389 63.100 -0.045 0.000 0.777 100 P CB 0.152 31.866 31.700 0.023 0.000 0.814 101 H N -1.243 117.795 119.070 -0.052 0.000 2.551 101 H HA 0.217 4.773 4.556 -0.000 0.000 0.266 101 H C 0.678 175.961 175.328 -0.075 0.000 0.964 101 H CA -0.261 55.762 56.048 -0.041 0.000 1.180 101 H CB -0.475 29.272 29.762 -0.026 0.000 1.408 101 H HN 0.116 nan 8.280 nan 0.000 0.563 102 I N 3.229 123.473 120.570 -0.544 0.000 2.371 102 I HA 0.055 4.225 4.170 0.000 0.000 0.290 102 I C -0.186 175.849 176.117 -0.138 0.000 1.028 102 I CA -0.323 60.720 61.300 -0.428 0.000 1.345 102 I CB 0.775 38.413 38.000 -0.603 0.000 1.407 102 I HN 0.116 nan 8.210 nan 0.000 0.501 103 N N 4.972 123.672 118.700 0.001 0.000 2.443 103 N HA 0.327 5.067 4.740 0.000 0.000 0.293 103 N C -0.600 174.928 175.510 0.030 0.000 1.159 103 N CA -0.595 52.469 53.050 0.023 0.000 0.904 103 N CB 2.139 40.661 38.487 0.058 0.000 1.214 103 N HN 0.159 nan 8.380 nan 0.000 0.513 104 V N 0.860 120.789 119.914 0.025 0.000 2.557 104 V HA 0.244 4.364 4.120 0.000 0.000 0.301 104 V C 1.558 177.682 176.094 0.050 0.000 1.026 104 V CA 1.204 63.523 62.300 0.032 0.000 1.137 104 V CB -0.022 31.817 31.823 0.028 0.000 0.917 104 V HN 1.068 nan 8.190 nan 0.000 0.484 105 G N 3.601 112.437 108.800 0.060 0.000 2.259 105 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 105 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 105 G C -0.065 174.891 174.900 0.093 0.000 1.001 105 G CA -0.047 45.108 45.100 0.092 0.000 0.627 105 G HN 0.671 nan 8.290 nan 0.000 0.501 106 D N 0.594 121.038 120.400 0.074 0.000 2.382 106 D HA 0.458 5.098 4.640 0.000 0.000 0.240 106 D C 0.533 176.849 176.300 0.027 0.000 1.146 106 D CA 0.142 54.183 54.000 0.068 0.000 0.897 106 D CB 1.706 42.619 40.800 0.188 0.000 1.197 106 D HN 0.236 nan 8.370 nan 0.000 0.432 107 V N 2.554 122.447 119.914 -0.034 0.000 2.435 107 V HA 0.312 4.432 4.120 0.000 0.000 0.290 107 V C 0.131 176.225 176.094 -0.000 0.000 1.030 107 V CA -0.730 61.533 62.300 -0.061 0.000 0.881 107 V CB 1.197 32.918 31.823 -0.170 0.000 0.983 107 V HN 0.275 nan 8.190 nan 0.000 0.445 108 L N 5.460 126.690 121.223 0.011 0.000 2.305 108 L HA 0.601 4.941 4.340 0.000 0.000 0.284 108 L C -0.620 176.251 176.870 0.001 0.000 1.013 108 L CA -0.741 54.117 54.840 0.030 0.000 0.819 108 L CB 1.823 43.896 42.059 0.023 0.000 1.227 108 L HN 0.327 nan 8.230 nan 0.000 0.417 109 V N 2.026 121.941 119.914 0.001 0.000 2.394 109 V HA 0.315 4.435 4.120 0.000 0.000 0.282 109 V C 0.322 176.413 176.094 -0.005 0.000 1.031 109 V CA -0.352 61.940 62.300 -0.012 0.000 0.881 109 V CB 1.737 33.543 31.823 -0.028 0.000 0.982 109 V HN 0.732 nan 8.190 nan 0.000 0.451 110 T N 3.450 117.998 114.554 -0.010 0.000 2.744 110 T HA 0.245 4.595 4.350 0.000 0.000 0.291 110 T C 1.259 175.956 174.700 -0.005 0.000 0.957 110 T CA 0.047 62.141 62.100 -0.010 0.000 1.002 110 T CB 1.329 70.188 68.868 -0.016 0.000 0.919 110 T HN 0.946 nan 8.240 nan 0.000 0.468 111 T N 0.825 115.379 114.554 0.000 0.000 2.894 111 T HA 0.490 4.840 4.350 0.000 0.000 0.258 111 T C 0.785 175.492 174.700 0.012 0.000 1.043 111 T CA 0.270 62.378 62.100 0.013 0.000 1.141 111 T CB 0.160 69.042 68.868 0.023 0.000 0.873 111 T HN 0.750 nan 8.240 nan 0.000 0.449 112 A N -0.003 122.815 122.820 -0.002 0.000 2.586 112 A HA 0.710 5.030 4.320 0.000 0.000 0.290 112 A C -1.138 176.429 177.584 -0.029 0.000 1.086 112 A CA -0.843 51.190 52.037 -0.007 0.000 0.665 112 A CB 1.302 20.299 19.000 -0.006 0.000 1.279 112 A HN 0.203 nan 8.150 nan 0.000 0.423 113 S N -0.478 115.203 115.700 -0.031 0.000 2.542 113 S HA 0.576 5.046 4.470 0.000 0.000 0.293 113 S C -0.557 173.992 174.600 -0.085 0.000 1.089 113 S CA -0.521 57.641 58.200 -0.064 0.000 0.961 113 S CB 1.718 64.890 63.200 -0.047 0.000 1.062 113 S HN 0.881 nan 8.310 nan 0.000 0.483 114 V N 3.357 123.169 119.914 -0.171 0.000 2.446 114 V HA 0.163 4.283 4.120 0.000 0.000 0.276 114 V C 0.620 176.631 176.094 -0.138 0.000 1.030 114 V CA 0.049 62.207 62.300 -0.235 0.000 1.033 114 V CB -0.221 31.250 31.823 -0.588 0.000 0.993 114 V HN 0.680 nan 8.190 nan 0.000 0.477 115 R N 5.545 126.020 120.500 -0.042 0.000 2.609 115 R HA 0.287 4.627 4.340 0.000 0.000 0.271 115 R C 0.022 176.365 176.300 0.072 0.000 1.403 115 R CA -0.063 56.053 56.100 0.026 0.000 1.138 115 R CB 0.024 30.364 30.300 0.066 0.000 1.142 115 R HN 0.670 nan 8.270 nan 0.000 0.559 116 L N 2.729 123.998 121.223 0.078 0.000 3.034 116 L HA 0.172 4.512 4.340 0.000 0.000 0.245 116 L C 0.129 177.087 176.870 0.146 0.000 1.295 116 L CA -0.315 54.636 54.840 0.185 0.000 1.068 116 L CB -0.588 41.620 42.059 0.249 0.000 1.426 116 L HN 0.538 nan 8.230 nan 0.000 0.531 117 D N -1.412 119.051 120.400 0.104 0.000 2.553 117 D HA 0.310 4.950 4.640 0.000 0.000 0.249 117 D C 0.697 177.045 176.300 0.080 0.000 1.062 117 D CA -0.372 53.673 54.000 0.074 0.000 1.085 117 D CB 2.016 42.844 40.800 0.046 0.000 1.350 117 D HN -0.055 nan 8.370 nan 0.000 0.575 118 G N -0.873 107.956 108.800 0.048 0.000 2.651 118 G HA2 0.197 4.157 3.960 0.000 0.000 0.207 118 G HA3 0.197 4.157 3.960 0.000 0.000 0.207 118 G C 1.329 176.224 174.900 -0.009 0.000 1.131 118 G CA 0.661 45.788 45.100 0.046 0.000 0.816 118 G HN 0.612 nan 8.290 nan 0.000 0.534 119 A N 1.776 124.548 122.820 -0.080 0.000 1.933 119 A HA -0.025 4.295 4.320 0.000 0.000 0.218 119 A C 2.706 180.387 177.584 0.162 0.000 1.175 119 A CA 2.466 54.423 52.037 -0.132 0.000 0.628 119 A CB -0.795 18.191 19.000 -0.023 0.000 0.814 119 A HN 0.757 nan 8.150 nan 0.000 0.444 120 S N 0.441 116.243 115.700 0.170 0.000 2.387 120 S HA -0.191 4.279 4.470 0.000 0.000 0.230 120 S C 1.826 176.578 174.600 0.255 0.000 1.035 120 S CA 1.659 59.994 58.200 0.224 0.000 1.014 120 S CB -0.892 62.384 63.200 0.125 0.000 0.836 120 S HN 0.478 nan 8.310 nan 0.000 0.466 121 L N 0.794 122.146 121.223 0.215 0.000 2.191 121 L HA -0.088 4.252 4.340 0.000 0.000 0.212 121 L C 2.568 179.542 176.870 0.173 0.000 1.103 121 L CA 1.521 56.476 54.840 0.191 0.000 0.769 121 L CB -0.846 41.327 42.059 0.190 0.000 0.908 121 L HN 0.526 nan 8.230 nan 0.000 0.438 122 H N -1.721 117.311 119.070 -0.063 0.000 2.555 122 H HA -0.030 4.526 4.556 0.000 0.000 0.269 122 H C 1.485 176.518 175.328 -0.492 0.000 0.988 122 H CA 0.613 56.487 56.048 -0.290 0.000 1.178 122 H CB 0.321 29.842 29.762 -0.403 0.000 1.373 122 H HN 0.340 nan 8.280 nan 0.000 0.588 123 F N -0.158 119.817 119.950 0.040 0.000 2.637 123 F HA 0.419 4.946 4.527 0.000 0.000 0.284 123 F C 0.929 176.644 175.800 -0.142 0.000 1.105 123 F CA 0.103 58.066 58.000 -0.061 0.000 1.356 123 F CB 0.957 39.902 39.000 -0.091 0.000 1.096 123 F HN -0.030 nan 8.300 nan 0.000 0.616 124 A N 0.117 122.964 122.820 0.044 0.000 2.589 124 A HA 0.593 4.913 4.320 0.000 0.000 0.296 124 A C -2.797 174.817 177.584 0.050 0.000 1.062 124 A CA -1.375 50.624 52.037 -0.063 0.000 0.686 124 A CB 0.548 19.333 19.000 -0.359 0.000 1.282 124 A HN -0.187 nan 8.150 nan 0.000 0.404 125 P HA 0.116 nan 4.420 nan 0.000 0.271 125 P C 0.861 178.247 177.300 0.144 0.000 1.233 125 P CA -0.265 62.893 63.100 0.096 0.000 0.789 125 P CB 0.670 32.422 31.700 0.087 0.000 0.951 126 L N 1.629 122.923 121.223 0.119 0.000 2.187 126 L HA -0.196 4.144 4.340 0.000 0.000 0.213 126 L C 2.248 179.197 176.870 0.132 0.000 1.100 126 L CA 1.828 56.742 54.840 0.124 0.000 0.765 126 L CB -1.217 40.902 42.059 0.099 0.000 0.904 126 L HN 0.448 nan 8.230 nan 0.000 0.437 127 E N -1.036 119.239 120.200 0.125 0.000 2.338 127 E HA -0.246 4.104 4.350 0.000 0.000 0.197 127 E C 0.749 177.420 176.600 0.118 0.000 1.007 127 E CA 0.107 56.569 56.400 0.102 0.000 0.849 127 E CB -0.738 29.010 29.700 0.081 0.000 0.774 127 E HN 0.430 nan 8.360 nan 0.000 0.506 128 F N 4.281 124.254 119.950 0.038 0.000 2.495 128 F HA 0.188 4.715 4.527 -0.000 0.000 0.365 128 F C -1.961 173.857 175.800 0.031 0.000 1.090 128 F CA -2.536 55.486 58.000 0.035 0.000 1.235 128 F CB 0.731 39.758 39.000 0.044 0.000 1.119 128 F HN -0.161 nan 8.300 nan 0.000 0.562 129 P HA 0.110 nan 4.420 nan 0.000 0.282 129 P C -0.999 176.340 177.300 0.065 0.000 1.274 129 P CA -0.286 62.743 63.100 -0.119 0.000 0.770 129 P CB 1.149 32.704 31.700 -0.241 0.000 0.867 130 A N 4.298 127.186 122.820 0.113 0.000 3.046 130 A HA 0.185 4.505 4.320 0.000 0.000 0.259 130 A C 0.445 178.066 177.584 0.061 0.000 1.843 130 A CA -0.216 51.891 52.037 0.115 0.000 1.451 130 A CB -1.121 17.921 19.000 0.069 0.000 1.025 130 A HN 0.492 nan 8.150 nan 0.000 0.625 131 V N 1.680 121.635 119.914 0.068 0.000 2.439 131 V HA 0.685 4.805 4.120 0.000 0.000 0.282 131 V C 0.613 176.742 176.094 0.058 0.000 1.039 131 V CA -0.269 62.054 62.300 0.039 0.000 0.913 131 V CB 1.125 32.951 31.823 0.006 0.000 0.983 131 V HN 0.891 nan 8.190 nan 0.000 0.460 132 A N 4.478 127.326 122.820 0.046 0.000 2.366 132 A HA 0.355 4.675 4.320 0.000 0.000 0.249 132 A C 0.170 177.798 177.584 0.074 0.000 1.084 132 A CA 0.045 52.111 52.037 0.049 0.000 0.794 132 A CB 0.079 19.096 19.000 0.028 0.000 1.034 132 A HN 1.096 nan 8.150 nan 0.000 0.491 133 D N 0.057 120.502 120.400 0.075 0.000 2.414 133 D HA 0.121 4.761 4.640 0.000 0.000 0.242 133 D C 0.668 177.036 176.300 0.114 0.000 1.129 133 D CA -0.094 53.968 54.000 0.103 0.000 0.885 133 D CB 0.187 41.040 40.800 0.088 0.000 1.198 133 D HN 0.404 nan 8.370 nan 0.000 0.437 134 F N 2.583 122.543 119.950 0.017 0.000 2.102 134 F HA -0.090 4.437 4.527 0.000 0.000 0.298 134 F C 1.928 177.734 175.800 0.010 0.000 1.105 134 F CA 1.392 59.398 58.000 0.010 0.000 1.239 134 F CB 0.064 39.069 39.000 0.007 0.000 0.991 134 F HN 0.545 nan 8.300 nan 0.000 0.474 135 E N -0.480 119.729 120.200 0.015 0.000 2.085 135 E HA -0.256 4.094 4.350 0.000 0.000 0.194 135 E C 2.330 178.853 176.600 -0.129 0.000 0.994 135 E CA 1.684 58.034 56.400 -0.082 0.000 0.801 135 E CB -0.446 29.275 29.700 0.036 0.000 0.743 135 E HN 0.459 nan 8.360 nan 0.000 0.453 136 C N 0.163 119.423 119.300 -0.067 0.000 2.432 136 C HA -0.112 4.348 4.460 0.000 0.000 0.277 136 C C 2.842 177.775 174.990 -0.096 0.000 1.249 136 C CA 1.187 60.172 59.018 -0.055 0.000 1.725 136 C CB -0.968 26.769 27.740 -0.006 0.000 2.028 136 C HN 0.524 nan 8.230 nan 0.000 0.477 137 T N 0.450 114.928 114.554 -0.126 0.000 2.684 137 T HA -0.178 4.172 4.350 0.000 0.000 0.267 137 T C 1.802 176.377 174.700 -0.209 0.000 1.036 137 T CA 2.199 64.213 62.100 -0.143 0.000 1.148 137 T CB -0.590 68.201 68.868 -0.128 0.000 0.863 137 T HN 0.578 nan 8.240 nan 0.000 0.436 138 T N 1.932 116.269 114.554 -0.360 0.000 2.720 138 T HA -0.082 4.268 4.350 0.000 0.000 0.268 138 T C 2.376 176.963 174.700 -0.188 0.000 1.037 138 T CA 1.267 63.160 62.100 -0.344 0.000 1.144 138 T CB -0.593 67.963 68.868 -0.521 0.000 0.864 138 T HN 0.451 nan 8.240 nan 0.000 0.444 139 A N 0.994 123.723 122.820 -0.152 0.000 1.883 139 A HA -0.024 4.296 4.320 0.000 0.000 0.217 139 A C 2.307 179.844 177.584 -0.078 0.000 1.186 139 A CA 1.337 53.318 52.037 -0.093 0.000 0.624 139 A CB -0.849 18.109 19.000 -0.070 0.000 0.822 139 A HN 0.474 nan 8.150 nan 0.000 0.444 140 L N -0.789 120.387 121.223 -0.079 0.000 2.005 140 L HA -0.152 4.188 4.340 0.000 0.000 0.207 140 L C 2.564 179.392 176.870 -0.069 0.000 1.072 140 L CA 1.134 55.936 54.840 -0.064 0.000 0.744 140 L CB -0.614 41.412 42.059 -0.055 0.000 0.895 140 L HN 0.235 nan 8.230 nan 0.000 0.433 141 V N -0.111 119.754 119.914 -0.082 0.000 2.282 141 V HA -0.338 3.782 4.120 0.000 0.000 0.249 141 V C 2.421 178.474 176.094 -0.069 0.000 1.057 141 V CA 2.047 64.302 62.300 -0.076 0.000 1.032 141 V CB -0.438 31.334 31.823 -0.084 0.000 0.645 141 V HN 0.453 nan 8.190 nan 0.000 0.447 142 E N -0.405 119.752 120.200 -0.071 0.000 2.072 142 E HA -0.127 4.223 4.350 0.000 0.000 0.190 142 E C 2.332 178.904 176.600 -0.047 0.000 0.982 142 E CA 1.117 57.483 56.400 -0.056 0.000 0.803 142 E CB -0.340 29.327 29.700 -0.056 0.000 0.755 142 E HN 0.593 nan 8.360 nan 0.000 0.453 143 A N 1.351 124.142 122.820 -0.048 0.000 1.908 143 A HA -0.200 4.120 4.320 0.000 0.000 0.218 143 A C 2.368 179.928 177.584 -0.041 0.000 1.181 143 A CA 1.891 53.906 52.037 -0.038 0.000 0.627 143 A CB -0.744 18.233 19.000 -0.037 0.000 0.818 143 A HN 0.321 nan 8.150 nan 0.000 0.445 144 A N -0.734 122.052 122.820 -0.057 0.000 1.972 144 A HA -0.137 4.183 4.320 0.000 0.000 0.219 144 A C 2.112 179.657 177.584 -0.064 0.000 1.169 144 A CA 1.971 53.962 52.037 -0.076 0.000 0.635 144 A CB -0.384 18.558 19.000 -0.096 0.000 0.810 144 A HN 0.545 nan 8.150 nan 0.000 0.446 145 K N 0.178 120.547 120.400 -0.053 0.000 2.057 145 K HA -0.120 4.200 4.320 0.000 0.000 0.206 145 K C 2.325 178.910 176.600 -0.026 0.000 1.050 145 K CA 1.541 57.803 56.287 -0.042 0.000 0.935 145 K CB -0.149 32.328 32.500 -0.038 0.000 0.715 145 K HN 0.611 nan 8.250 nan 0.000 0.439 146 S N 0.628 116.315 115.700 -0.022 0.000 2.453 146 S HA -0.114 4.356 4.470 0.000 0.000 0.231 146 S C 1.775 176.375 174.600 -0.000 0.000 1.005 146 S CA 0.935 59.128 58.200 -0.011 0.000 0.949 146 S CB -0.445 62.747 63.200 -0.012 0.000 0.774 146 S HN 0.478 nan 8.310 nan 0.000 0.510 147 I N -2.027 118.545 120.570 0.005 0.000 3.883 147 I HA 0.586 4.756 4.170 0.000 0.000 0.326 147 I C 1.392 177.543 176.117 0.057 0.000 1.283 147 I CA 0.428 61.748 61.300 0.034 0.000 1.161 147 I CB -0.057 37.975 38.000 0.053 0.000 1.012 147 I HN 0.316 nan 8.210 nan 0.000 0.421 148 G N 1.158 109.972 108.800 0.023 0.000 2.176 148 G HA2 -0.254 3.706 3.960 0.000 0.000 0.253 148 G HA3 -0.254 3.706 3.960 0.000 0.000 0.253 148 G C 0.580 175.495 174.900 0.026 0.000 0.979 148 G CA 0.003 45.117 45.100 0.025 0.000 0.641 148 G HN 1.016 nan 8.290 nan 0.000 0.530 149 A N 0.434 123.250 122.820 -0.007 0.000 2.520 149 A HA 0.567 4.887 4.320 0.000 0.000 0.235 149 A C 1.055 178.573 177.584 -0.111 0.000 1.065 149 A CA 1.461 53.429 52.037 -0.114 0.000 0.764 149 A CB 0.221 18.956 19.000 -0.441 0.000 1.002 149 A HN 1.852 nan 8.150 nan 0.000 0.502 150 T N 1.523 116.021 114.554 -0.094 0.000 2.727 150 T HA 0.494 4.844 4.350 0.000 0.000 0.295 150 T C 0.021 174.581 174.700 -0.234 0.000 0.915 150 T CA 0.018 62.040 62.100 -0.130 0.000 1.066 150 T CB -0.371 68.458 68.868 -0.066 0.000 0.891 150 T HN 0.577 nan 8.240 nan 0.000 0.516 151 T N 5.360 119.725 114.554 -0.315 0.000 2.863 151 T HA 0.461 4.811 4.350 0.000 0.000 0.285 151 T C -0.924 173.501 174.700 -0.459 0.000 1.009 151 T CA -0.743 61.181 62.100 -0.294 0.000 0.989 151 T CB 0.937 69.705 68.868 -0.167 0.000 1.004 151 T HN 0.704 nan 8.240 nan 0.000 0.455 152 H N 0.931 119.992 119.070 -0.014 0.000 2.529 152 H HA 0.556 5.112 4.556 0.000 0.000 0.348 152 H C -1.007 174.316 175.328 -0.007 0.000 1.079 152 H CA -0.527 55.526 56.048 0.007 0.000 1.198 152 H CB 1.795 31.570 29.762 0.021 0.000 1.521 152 H HN 0.250 nan 8.280 nan 0.000 0.514 153 V N 2.295 122.274 119.914 0.107 0.000 2.417 153 V HA 0.719 4.839 4.120 0.000 0.000 0.291 153 V C 0.541 176.668 176.094 0.054 0.000 1.024 153 V CA -0.193 62.138 62.300 0.052 0.000 0.861 153 V CB 1.403 33.238 31.823 0.021 0.000 0.985 153 V HN 1.096 nan 8.190 nan 0.000 0.436 154 G N 3.097 111.916 108.800 0.031 0.000 2.336 154 G HA2 0.390 4.350 3.960 0.000 0.000 0.286 154 G HA3 0.390 4.350 3.960 0.000 0.000 0.286 154 G C -1.432 173.465 174.900 -0.005 0.000 1.269 154 G CA -0.484 44.627 45.100 0.020 0.000 0.873 154 G HN 0.491 nan 8.290 nan 0.000 0.494 155 V N 0.649 120.552 119.914 -0.018 0.000 2.649 155 V HA 0.610 4.730 4.120 0.000 0.000 0.292 155 V C 0.411 176.453 176.094 -0.086 0.000 1.055 155 V CA 0.047 62.318 62.300 -0.047 0.000 1.023 155 V CB 1.345 33.139 31.823 -0.048 0.000 0.992 155 V HN 0.768 nan 8.190 nan 0.000 0.480 156 T N 3.501 117.991 114.554 -0.107 0.000 2.856 156 T HA 0.627 4.977 4.350 0.000 0.000 0.283 156 T C -0.074 174.498 174.700 -0.212 0.000 1.008 156 T CA -0.267 61.748 62.100 -0.142 0.000 0.997 156 T CB 1.596 70.412 68.868 -0.087 0.000 0.992 156 T HN 0.910 nan 8.240 nan 0.000 0.454 157 A N 2.396 125.031 122.820 -0.309 0.000 2.302 157 A HA 0.583 4.903 4.320 0.000 0.000 0.295 157 A C 0.411 177.940 177.584 -0.092 0.000 1.235 157 A CA -0.373 51.441 52.037 -0.372 0.000 0.876 157 A CB 0.216 18.803 19.000 -0.688 0.000 1.133 157 A HN 0.623 nan 8.150 nan 0.000 0.533 158 S N 2.220 117.876 115.700 -0.074 0.000 2.448 158 S HA 0.534 5.004 4.470 0.000 0.000 0.320 158 S C -0.082 174.531 174.600 0.021 0.000 1.071 158 S CA -0.295 57.902 58.200 -0.006 0.000 1.113 158 S CB 0.365 63.553 63.200 -0.021 0.000 0.972 158 S HN 1.051 nan 8.310 nan 0.000 0.465 159 S N 3.416 119.130 115.700 0.024 0.000 2.503 159 S HA 0.385 4.855 4.470 0.000 0.000 0.301 159 S C 0.338 174.920 174.600 -0.029 0.000 1.087 159 S CA -0.619 57.575 58.200 -0.010 0.000 1.042 159 S CB 1.361 64.490 63.200 -0.118 0.000 1.043 159 S HN 0.679 nan 8.310 nan 0.000 0.489 160 D N 2.068 122.459 120.400 -0.016 0.000 2.371 160 D HA 0.101 4.741 4.640 0.000 0.000 0.221 160 D C 0.788 177.072 176.300 -0.027 0.000 0.986 160 D CA 0.934 54.930 54.000 -0.007 0.000 0.899 160 D CB 0.155 40.968 40.800 0.021 0.000 0.902 160 D HN 0.739 nan 8.370 nan 0.000 0.530 161 T N -3.814 110.690 114.554 -0.084 0.000 2.916 161 T HA 0.306 4.656 4.350 0.000 0.000 0.292 161 T C 0.467 175.106 174.700 -0.102 0.000 1.055 161 T CA -0.888 61.174 62.100 -0.063 0.000 1.009 161 T CB 1.315 70.130 68.868 -0.088 0.000 1.118 161 T HN -0.111 nan 8.240 nan 0.000 0.497 162 F N -0.212 119.609 119.950 -0.214 0.000 2.530 162 F HA 0.247 4.774 4.527 0.000 0.000 0.292 162 F C 0.882 176.354 175.800 -0.545 0.000 1.109 162 F CA 0.481 58.240 58.000 -0.401 0.000 1.450 162 F CB 0.017 38.722 39.000 -0.492 0.000 1.114 162 F HN 0.657 nan 8.300 nan 0.000 0.560 163 Y N 0.719 120.978 120.300 -0.068 0.000 2.435 163 Y HA 0.186 4.736 4.550 -0.000 0.000 0.251 163 Y C -0.490 175.236 175.900 -0.289 0.000 1.077 163 Y CA 0.392 58.405 58.100 -0.145 0.000 1.243 163 Y CB -1.951 36.512 38.460 0.005 0.000 1.107 163 Y HN -0.224 nan 8.280 nan 0.000 0.496 164 P HA -0.076 nan 4.420 nan 0.000 0.217 164 P C 1.521 178.540 177.300 -0.469 0.000 1.151 164 P CA 2.181 65.137 63.100 -0.241 0.000 0.828 164 P CB -0.193 31.419 31.700 -0.146 0.000 0.788 165 G N -0.103 108.299 108.800 -0.664 0.000 2.509 165 G HA2 -0.196 3.764 3.960 0.000 0.000 0.218 165 G HA3 -0.196 3.764 3.960 0.000 0.000 0.218 165 G C 1.357 175.826 174.900 -0.718 0.000 1.124 165 G CA 0.282 44.722 45.100 -1.100 0.000 0.776 165 G HN 0.371 nan 8.290 nan 0.000 0.547 166 Q N -0.544 118.819 119.800 -0.729 0.000 2.188 166 Q HA 0.205 4.545 4.340 0.000 0.000 0.212 166 Q C 0.042 175.722 176.000 -0.534 0.000 0.846 166 Q CA -0.306 54.829 55.803 -1.114 0.000 0.989 166 Q CB 0.433 28.416 28.738 -1.258 0.000 1.114 166 Q HN 0.538 nan 8.270 nan 0.000 0.488 167 E N 1.517 121.526 120.200 -0.317 0.000 2.238 167 E HA -0.248 4.102 4.350 0.000 0.000 0.219 167 E C -0.802 175.669 176.600 -0.215 0.000 1.275 167 E CA 0.213 56.483 56.400 -0.217 0.000 0.714 167 E CB -0.355 29.370 29.700 0.042 0.000 1.154 167 E HN 0.338 nan 8.360 nan 0.000 0.363 168 R N -0.148 120.201 120.500 -0.251 0.000 2.308 168 R HA 0.177 4.517 4.340 0.000 0.000 0.305 168 R C 0.360 176.582 176.300 -0.130 0.000 1.053 168 R CA -0.048 55.999 56.100 -0.088 0.000 0.957 168 R CB 0.472 30.755 30.300 -0.029 0.000 1.022 168 R HN 0.198 nan 8.270 nan 0.000 0.461 169 Y N -0.467 119.868 120.300 0.060 0.000 2.462 169 Y HA 0.019 4.569 4.550 -0.000 0.000 0.253 169 Y C 0.850 176.778 175.900 0.048 0.000 1.095 169 Y CA -0.077 58.052 58.100 0.048 0.000 1.283 169 Y CB 0.545 39.023 38.460 0.031 0.000 1.138 169 Y HN 0.506 nan 8.280 nan 0.000 0.522 170 D N 1.666 122.190 120.400 0.206 0.000 2.767 170 D HA 0.058 4.698 4.640 0.000 0.000 0.231 170 D C -0.055 176.307 176.300 0.103 0.000 1.105 170 D CA 0.262 54.347 54.000 0.142 0.000 1.024 170 D CB -0.330 40.552 40.800 0.137 0.000 1.123 170 D HN 0.244 nan 8.370 nan 0.000 0.470 171 T N -2.529 112.059 114.554 0.057 0.000 2.907 171 T HA 0.158 4.508 4.350 0.000 0.000 0.290 171 T C 1.063 175.763 174.700 0.001 0.000 1.066 171 T CA -0.865 61.219 62.100 -0.027 0.000 1.012 171 T CB 0.734 69.564 68.868 -0.063 0.000 1.184 171 T HN 0.076 nan 8.240 nan 0.000 0.522 172 Y N 1.881 122.110 120.300 -0.118 0.000 2.096 172 Y HA -0.246 4.304 4.550 -0.000 0.000 0.278 172 Y C 2.644 178.522 175.900 -0.037 0.000 1.192 172 Y CA 2.964 61.019 58.100 -0.075 0.000 1.143 172 Y CB -0.577 37.828 38.460 -0.091 0.000 0.963 172 Y HN 0.771 nan 8.280 nan 0.000 0.505 173 S N -1.395 114.228 115.700 -0.129 0.000 2.470 173 S HA 0.204 4.674 4.470 0.000 0.000 0.222 173 S C 1.867 176.416 174.600 -0.084 0.000 1.024 173 S CA 0.566 58.657 58.200 -0.182 0.000 0.931 173 S CB -0.400 62.800 63.200 0.001 0.000 0.791 173 S HN 1.098 nan 8.310 nan 0.000 0.513 174 G N 2.159 110.952 108.800 -0.011 0.000 2.168 174 G HA2 -0.315 3.645 3.960 0.000 0.000 0.257 174 G HA3 -0.315 3.645 3.960 0.000 0.000 0.257 174 G C 0.008 175.004 174.900 0.161 0.000 0.997 174 G CA 0.490 45.635 45.100 0.076 0.000 0.708 174 G HN 0.987 nan 8.290 nan 0.000 0.520 175 R N -1.492 119.064 120.500 0.094 0.000 2.803 175 R HA 0.820 5.160 4.340 0.000 0.000 0.276 175 R C -0.979 175.330 176.300 0.016 0.000 0.978 175 R CA -1.108 55.066 56.100 0.123 0.000 0.939 175 R CB 2.275 32.629 30.300 0.090 0.000 1.179 175 R HN 0.183 nan 8.270 nan 0.000 0.472 176 V N 2.521 122.446 119.914 0.018 0.000 2.487 176 V HA 0.196 4.316 4.120 0.000 0.000 0.298 176 V C 0.147 176.295 176.094 0.089 0.000 1.028 176 V CA -1.066 61.201 62.300 -0.056 0.000 0.860 176 V CB 1.775 33.430 31.823 -0.281 0.000 0.991 176 V HN 0.677 nan 8.190 nan 0.000 0.427 177 V N 6.424 126.414 119.914 0.127 0.000 2.872 177 V HA -0.061 4.059 4.120 0.000 0.000 0.302 177 V C 1.977 178.179 176.094 0.181 0.000 1.166 177 V CA 1.063 63.462 62.300 0.166 0.000 1.298 177 V CB 0.639 32.589 31.823 0.211 0.000 0.894 177 V HN 1.008 nan 8.190 nan 0.000 0.509 178 R N 3.829 124.407 120.500 0.130 0.000 2.134 178 R HA -0.275 4.065 4.340 0.000 0.000 0.248 178 R C 1.960 178.301 176.300 0.069 0.000 1.143 178 R CA 2.788 58.944 56.100 0.093 0.000 0.957 178 R CB -0.644 29.697 30.300 0.068 0.000 0.867 178 R HN 1.006 nan 8.270 nan 0.000 0.441 179 H N -0.947 118.102 119.070 -0.035 0.000 2.394 179 H HA -0.174 4.382 4.556 -0.000 0.000 0.297 179 H C 1.158 176.289 175.328 -0.329 0.000 1.113 179 H CA 2.502 58.427 56.048 -0.206 0.000 1.277 179 H CB -0.182 29.394 29.762 -0.309 0.000 1.370 179 H HN 0.302 nan 8.280 nan 0.000 0.506 180 F N -0.211 119.769 119.950 0.049 0.000 2.721 180 F HA 0.218 4.745 4.527 0.000 0.000 0.301 180 F C 0.881 176.669 175.800 -0.019 0.000 1.096 180 F CA -0.250 57.754 58.000 0.006 0.000 1.308 180 F CB 0.352 39.395 39.000 0.071 0.000 1.086 180 F HN -0.182 nan 8.300 nan 0.000 0.587 181 K N 0.905 121.381 120.400 0.126 0.000 2.436 181 K HA 0.185 4.505 4.320 0.000 0.000 0.282 181 K C 1.120 177.748 176.600 0.046 0.000 1.044 181 K CA 0.887 57.251 56.287 0.129 0.000 1.028 181 K CB 0.117 32.685 32.500 0.114 0.000 0.919 181 K HN 0.398 nan 8.250 nan 0.000 0.474 182 G N 2.074 110.922 108.800 0.080 0.000 2.148 182 G HA2 -0.342 3.618 3.960 0.000 0.000 0.254 182 G HA3 -0.342 3.618 3.960 0.000 0.000 0.254 182 G C 0.908 175.745 174.900 -0.105 0.000 0.981 182 G CA 0.838 45.936 45.100 -0.002 0.000 0.670 182 G HN 0.694 nan 8.290 nan 0.000 0.528 183 S N -0.697 114.947 115.700 -0.093 0.000 2.383 183 S HA 0.015 4.485 4.470 0.000 0.000 0.227 183 S C 2.271 176.632 174.600 -0.400 0.000 1.026 183 S CA 1.661 59.670 58.200 -0.318 0.000 0.981 183 S CB -0.269 62.918 63.200 -0.023 0.000 0.818 183 S HN 0.679 nan 8.310 nan 0.000 0.472 184 M N 1.448 121.065 119.600 0.029 0.000 2.117 184 M HA -0.096 4.384 4.480 0.000 0.000 0.262 184 M C 2.385 178.702 176.300 0.028 0.000 1.065 184 M CA 2.052 57.462 55.300 0.183 0.000 1.114 184 M CB -0.288 32.491 32.600 0.298 0.000 1.361 184 M HN 0.535 nan 8.290 nan 0.000 0.408 185 E N 0.019 120.204 120.200 -0.025 0.000 2.085 185 E HA -0.246 4.104 4.350 0.000 0.000 0.194 185 E C 1.829 178.371 176.600 -0.097 0.000 0.994 185 E CA 1.454 57.828 56.400 -0.042 0.000 0.801 185 E CB -0.016 29.659 29.700 -0.041 0.000 0.743 185 E HN 0.538 nan 8.360 nan 0.000 0.453 186 E N -0.275 119.781 120.200 -0.240 0.000 2.051 186 E HA -0.184 4.166 4.350 0.000 0.000 0.192 186 E C 1.871 178.370 176.600 -0.169 0.000 0.991 186 E CA 1.216 57.433 56.400 -0.306 0.000 0.799 186 E CB -0.283 29.084 29.700 -0.555 0.000 0.748 186 E HN 0.513 nan 8.360 nan 0.000 0.449 187 W N 1.406 122.698 121.300 -0.013 0.000 2.363 187 W HA -0.157 4.503 4.660 0.000 0.000 0.296 187 W C 2.560 179.039 176.519 -0.067 0.000 1.212 187 W CA 0.144 57.457 57.345 -0.053 0.000 1.260 187 W CB -0.247 29.145 29.460 -0.115 0.000 1.131 187 W HN 0.150 nan 8.180 nan 0.000 0.530 188 Q N 0.447 120.330 119.800 0.138 0.000 2.061 188 Q HA -0.222 4.118 4.340 0.000 0.000 0.204 188 Q C 2.525 178.558 176.000 0.056 0.000 0.984 188 Q CA 1.904 57.745 55.803 0.064 0.000 0.846 188 Q CB -0.619 28.140 28.738 0.035 0.000 0.902 188 Q HN 0.331 nan 8.270 nan 0.000 0.421 189 A N 0.532 123.374 122.820 0.037 0.000 1.978 189 A HA -0.163 4.157 4.320 0.000 0.000 0.220 189 A C 1.855 179.466 177.584 0.045 0.000 1.170 189 A CA 1.405 53.458 52.037 0.026 0.000 0.636 189 A CB -0.405 18.593 19.000 -0.003 0.000 0.810 189 A HN 0.335 nan 8.150 nan 0.000 0.448 190 M N -1.172 118.476 119.600 0.080 0.000 2.618 190 M HA 0.192 4.672 4.480 0.000 0.000 0.240 190 M C 1.275 177.624 176.300 0.082 0.000 1.123 190 M CA 0.729 56.087 55.300 0.096 0.000 1.060 190 M CB 0.197 32.896 32.600 0.165 0.000 1.535 190 M HN 0.600 nan 8.290 nan 0.000 0.507 191 G N 0.666 109.510 108.800 0.072 0.000 2.143 191 G HA2 -0.209 3.751 3.960 0.000 0.000 0.249 191 G HA3 -0.209 3.751 3.960 0.000 0.000 0.249 191 G C 0.082 175.002 174.900 0.033 0.000 0.981 191 G CA -0.169 44.964 45.100 0.056 0.000 0.665 191 G HN 0.322 nan 8.290 nan 0.000 0.528 192 V N 1.492 121.424 119.914 0.031 0.000 2.617 192 V HA 0.121 4.241 4.120 0.000 0.000 0.304 192 V C 1.913 177.955 176.094 -0.087 0.000 1.040 192 V CA 1.288 63.562 62.300 -0.044 0.000 1.149 192 V CB 1.082 32.857 31.823 -0.080 0.000 0.914 192 V HN 0.418 nan 8.190 nan 0.000 0.487 193 M N 3.159 122.693 119.600 -0.111 0.000 2.236 193 M HA 0.084 4.564 4.480 0.000 0.000 0.266 193 M C 0.629 176.822 176.300 -0.178 0.000 1.070 193 M CA 1.098 56.315 55.300 -0.139 0.000 1.137 193 M CB -0.022 32.514 32.600 -0.107 0.000 1.378 193 M HN 0.966 nan 8.290 nan 0.000 0.426 194 N N -1.816 116.759 118.700 -0.207 0.000 3.127 194 N HA 0.144 4.884 4.740 0.000 0.000 0.239 194 N C -2.019 173.339 175.510 -0.253 0.000 1.407 194 N CA -0.665 52.268 53.050 -0.195 0.000 0.891 194 N CB 1.072 39.500 38.487 -0.099 0.000 1.447 194 N HN -0.116 nan 8.380 nan 0.000 0.507 195 Y N 0.032 120.280 120.300 -0.087 0.000 2.360 195 Y HA 0.487 5.037 4.550 -0.000 0.000 0.337 195 Y C 0.410 176.255 175.900 -0.091 0.000 1.039 195 Y CA -0.080 57.955 58.100 -0.108 0.000 1.109 195 Y CB 1.441 39.821 38.460 -0.134 0.000 1.201 195 Y HN 0.798 nan 8.280 nan 0.000 0.458 196 E N -0.022 120.241 120.200 0.106 0.000 2.408 196 E HA 0.507 4.857 4.350 0.000 0.000 0.266 196 E C -1.027 175.594 176.600 0.035 0.000 1.025 196 E CA -0.729 55.703 56.400 0.054 0.000 0.881 196 E CB 1.170 30.889 29.700 0.032 0.000 1.660 196 E HN 0.444 nan 8.360 nan 0.000 0.458 197 M N -0.540 119.076 119.600 0.026 0.000 2.300 197 M HA 0.320 4.800 4.480 0.000 0.000 0.313 197 M C 0.004 176.309 176.300 0.008 0.000 0.988 197 M CA 0.255 55.565 55.300 0.016 0.000 1.012 197 M CB 0.665 33.280 32.600 0.025 0.000 1.586 197 M HN 0.522 nan 8.290 nan 0.000 0.562 198 E N -0.723 119.480 120.200 0.005 0.000 2.500 198 E HA 0.065 4.415 4.350 0.000 0.000 0.217 198 E C 1.848 178.438 176.600 -0.018 0.000 0.848 198 E CA 0.635 57.032 56.400 -0.005 0.000 1.217 198 E CB 0.319 30.019 29.700 -0.001 0.000 1.217 198 E HN 0.302 nan 8.360 nan 0.000 0.573 199 S N 0.914 116.606 115.700 -0.014 0.000 2.382 199 S HA -0.116 4.354 4.470 0.000 0.000 0.228 199 S C 2.212 176.797 174.600 -0.025 0.000 1.027 199 S CA 0.985 59.172 58.200 -0.021 0.000 0.991 199 S CB -0.306 62.883 63.200 -0.017 0.000 0.823 199 S HN 0.231 nan 8.310 nan 0.000 0.469 200 A N 1.938 124.748 122.820 -0.017 0.000 1.865 200 A HA -0.063 4.257 4.320 0.000 0.000 0.217 200 A C 2.480 180.056 177.584 -0.013 0.000 1.191 200 A CA 2.256 54.290 52.037 -0.005 0.000 0.623 200 A CB -1.777 17.227 19.000 0.008 0.000 0.826 200 A HN 0.568 nan 8.150 nan 0.000 0.444 201 T N 0.040 114.579 114.554 -0.026 0.000 2.674 201 T HA -0.143 4.207 4.350 0.000 0.000 0.265 201 T C 1.879 176.479 174.700 -0.167 0.000 1.039 201 T CA 1.558 63.619 62.100 -0.064 0.000 1.150 201 T CB -0.464 68.380 68.868 -0.040 0.000 0.864 201 T HN 0.350 nan 8.240 nan 0.000 0.427 202 L N 1.073 122.213 121.223 -0.139 0.000 1.970 202 L HA -0.044 4.296 4.340 0.000 0.000 0.212 202 L C 2.235 178.997 176.870 -0.179 0.000 1.071 202 L CA 1.744 56.471 54.840 -0.187 0.000 0.751 202 L CB -0.743 41.246 42.059 -0.115 0.000 0.889 202 L HN 0.247 nan 8.230 nan 0.000 0.432 203 L N -1.269 119.900 121.223 -0.090 0.000 2.017 203 L HA -0.201 4.139 4.340 0.000 0.000 0.208 203 L C 2.409 179.261 176.870 -0.030 0.000 1.073 203 L CA 1.827 56.644 54.840 -0.039 0.000 0.745 203 L CB -1.273 40.788 42.059 0.004 0.000 0.894 203 L HN 0.324 nan 8.230 nan 0.000 0.432 204 T N 0.694 115.228 114.554 -0.034 0.000 2.708 204 T HA -0.227 4.123 4.350 0.000 0.000 0.266 204 T C 1.862 176.452 174.700 -0.184 0.000 1.037 204 T CA 1.993 64.088 62.100 -0.008 0.000 1.146 204 T CB -0.263 68.627 68.868 0.036 0.000 0.865 204 T HN 0.453 nan 8.240 nan 0.000 0.435 205 M N 0.089 119.443 119.600 -0.410 0.000 2.229 205 M HA -0.008 4.472 4.480 0.000 0.000 0.264 205 M C 2.245 178.285 176.300 -0.432 0.000 1.063 205 M CA 1.482 56.320 55.300 -0.770 0.000 1.114 205 M CB -1.018 30.588 32.600 -1.657 0.000 1.387 205 M HN 0.172 nan 8.290 nan 0.000 0.420 206 C N 1.279 120.403 119.300 -0.293 0.000 2.486 206 C HA 0.182 4.642 4.460 0.000 0.000 0.279 206 C C 3.286 178.252 174.990 -0.039 0.000 1.302 206 C CA 0.952 59.878 59.018 -0.152 0.000 1.720 206 C CB -1.074 26.605 27.740 -0.103 0.000 2.030 206 C HN 0.766 nan 8.230 nan 0.000 0.490 207 A N 1.001 123.829 122.820 0.014 0.000 1.972 207 A HA -0.134 4.186 4.320 0.000 0.000 0.219 207 A C 2.162 179.829 177.584 0.138 0.000 1.169 207 A CA 2.160 54.286 52.037 0.148 0.000 0.635 207 A CB -0.609 18.580 19.000 0.315 0.000 0.810 207 A HN 0.703 nan 8.150 nan 0.000 0.446 208 S N -1.798 113.852 115.700 -0.082 0.000 2.575 208 S HA 0.152 4.622 4.470 0.000 0.000 0.215 208 S C 0.911 175.461 174.600 -0.084 0.000 0.966 208 S CA 0.282 58.343 58.200 -0.232 0.000 0.911 208 S CB 0.043 62.904 63.200 -0.566 0.000 0.780 208 S HN 0.632 nan 8.310 nan 0.000 0.514 209 Q N 0.462 120.240 119.800 -0.036 0.000 2.084 209 Q HA 0.345 4.685 4.340 0.000 0.000 0.230 209 Q C 0.532 176.550 176.000 0.030 0.000 0.806 209 Q CA -0.049 55.755 55.803 -0.000 0.000 1.083 209 Q CB 0.981 29.714 28.738 -0.008 0.000 1.208 209 Q HN 0.608 nan 8.270 nan 0.000 0.462 210 G N 1.736 110.563 108.800 0.046 0.000 2.305 210 G HA2 -0.275 3.685 3.960 0.000 0.000 0.287 210 G HA3 -0.275 3.685 3.960 0.000 0.000 0.287 210 G C -0.229 174.715 174.900 0.073 0.000 1.036 210 G CA 0.336 45.473 45.100 0.062 0.000 0.887 210 G HN 0.285 nan 8.290 nan 0.000 0.505 211 L N -0.330 120.942 121.223 0.081 0.000 2.341 211 L HA 0.532 4.872 4.340 0.000 0.000 0.278 211 L C 0.955 177.908 176.870 0.138 0.000 1.005 211 L CA -1.111 53.810 54.840 0.134 0.000 0.818 211 L CB 1.501 43.670 42.059 0.184 0.000 1.259 211 L HN 0.097 nan 8.230 nan 0.000 0.418 212 R N 2.520 123.106 120.500 0.144 0.000 2.401 212 R HA 0.593 4.933 4.340 0.000 0.000 0.299 212 R C -0.385 176.016 176.300 0.168 0.000 1.064 212 R CA -0.228 55.945 56.100 0.122 0.000 1.000 212 R CB 0.837 31.186 30.300 0.081 0.000 0.973 212 R HN 0.669 nan 8.270 nan 0.000 0.438 213 A N 1.882 124.776 122.820 0.123 0.000 2.414 213 A HA 0.788 5.108 4.320 0.000 0.000 0.306 213 A C -0.459 177.166 177.584 0.069 0.000 1.054 213 A CA -0.605 51.504 52.037 0.120 0.000 0.724 213 A CB 2.158 21.202 19.000 0.073 0.000 1.267 213 A HN 0.746 nan 8.150 nan 0.000 0.418 214 G N -0.257 108.580 108.800 0.061 0.000 2.605 214 G HA2 0.679 4.639 3.960 0.000 0.000 0.296 214 G HA3 0.679 4.639 3.960 0.000 0.000 0.296 214 G C -1.177 173.737 174.900 0.024 0.000 1.304 214 G CA -0.568 44.548 45.100 0.027 0.000 0.941 214 G HN 1.135 nan 8.290 nan 0.000 0.475 215 M N 1.635 121.240 119.600 0.007 0.000 2.224 215 M HA 0.689 5.169 4.480 0.000 0.000 0.281 215 M C -1.892 174.405 176.300 -0.005 0.000 1.025 215 M CA -0.769 54.533 55.300 0.004 0.000 0.954 215 M CB 1.840 34.440 32.600 0.001 0.000 1.639 215 M HN 0.729 nan 8.290 nan 0.000 0.461 216 V N 4.010 123.921 119.914 -0.004 0.000 2.925 216 V HA 1.060 5.180 4.120 0.000 0.000 0.311 216 V C -1.616 174.474 176.094 -0.007 0.000 1.104 216 V CA 0.186 62.478 62.300 -0.012 0.000 0.954 216 V CB 2.074 33.884 31.823 -0.021 0.000 1.022 216 V HN 1.244 nan 8.190 nan 0.000 0.427 217 A N 3.344 126.158 122.820 -0.009 0.000 2.587 217 A HA 0.920 5.240 4.320 0.000 0.000 0.293 217 A C -0.305 177.278 177.584 -0.002 0.000 1.087 217 A CA -0.158 51.878 52.037 -0.001 0.000 0.692 217 A CB 1.811 20.813 19.000 0.003 0.000 1.291 217 A HN 1.619 nan 8.150 nan 0.000 0.407 218 G N -0.148 108.657 108.800 0.007 0.000 2.348 218 G HA2 0.536 4.496 3.960 0.000 0.000 0.312 218 G HA3 0.536 4.496 3.960 0.000 0.000 0.312 218 G C -0.595 174.318 174.900 0.021 0.000 1.126 218 G CA -0.367 44.743 45.100 0.016 0.000 0.865 218 G HN 0.918 nan 8.290 nan 0.000 0.474 219 V N 3.168 123.097 119.914 0.024 0.000 2.455 219 V HA 0.174 4.294 4.120 0.000 0.000 0.273 219 V C 1.198 177.309 176.094 0.028 0.000 1.045 219 V CA -0.018 62.294 62.300 0.020 0.000 0.976 219 V CB 0.937 32.768 31.823 0.013 0.000 0.993 219 V HN 0.778 nan 8.190 nan 0.000 0.475 220 I N 3.178 123.765 120.570 0.029 0.000 4.154 220 I HA 0.589 4.759 4.170 0.000 0.000 0.334 220 I C 0.018 176.155 176.117 0.033 0.000 1.371 220 I CA 0.125 61.444 61.300 0.033 0.000 1.110 220 I CB 1.218 39.240 38.000 0.036 0.000 1.085 220 I HN 0.410 nan 8.210 nan 0.000 0.398 221 V N 1.408 121.338 119.914 0.027 0.000 3.023 221 V HA 0.419 4.539 4.120 0.000 0.000 0.294 221 V C -1.819 174.280 176.094 0.009 0.000 1.324 221 V CA -0.530 61.785 62.300 0.024 0.000 0.979 221 V CB 2.250 34.095 31.823 0.036 0.000 1.093 221 V HN 0.357 nan 8.190 nan 0.000 0.434 222 N N 5.270 123.973 118.700 0.004 0.000 2.425 222 N HA 0.377 5.117 4.740 0.000 0.000 0.268 222 N C 0.597 176.110 175.510 0.004 0.000 0.991 222 N CA -0.588 52.456 53.050 -0.010 0.000 0.931 222 N CB 1.650 40.125 38.487 -0.021 0.000 1.130 222 N HN 0.619 nan 8.380 nan 0.000 0.493 223 R N 1.066 121.572 120.500 0.009 0.000 2.280 223 R HA -0.027 4.313 4.340 0.000 0.000 0.207 223 R C 1.326 177.646 176.300 0.033 0.000 1.043 223 R CA 0.769 56.887 56.100 0.032 0.000 1.006 223 R CB -0.590 29.750 30.300 0.066 0.000 0.885 223 R HN 0.669 nan 8.270 nan 0.000 0.467 224 T N -2.642 111.922 114.554 0.017 0.000 3.160 224 T HA 0.022 4.372 4.350 0.000 0.000 0.257 224 T C 1.432 176.143 174.700 0.019 0.000 1.147 224 T CA 0.544 62.654 62.100 0.018 0.000 1.064 224 T CB 0.208 69.080 68.868 0.005 0.000 0.949 224 T HN 0.280 nan 8.240 nan 0.000 0.526 225 Q N -0.156 119.656 119.800 0.019 0.000 2.620 225 Q HA 0.314 4.654 4.340 0.000 0.000 0.232 225 Q C 0.395 176.411 176.000 0.027 0.000 0.836 225 Q CA 0.074 55.889 55.803 0.021 0.000 0.938 225 Q CB 0.655 29.403 28.738 0.016 0.000 1.242 225 Q HN 0.469 nan 8.270 nan 0.000 0.624 226 Q N -0.308 119.510 119.800 0.031 0.000 2.484 226 Q HA 0.288 4.628 4.340 0.000 0.000 0.285 226 Q C -0.040 175.985 176.000 0.042 0.000 1.097 226 Q CA -0.324 55.502 55.803 0.039 0.000 0.802 226 Q CB 2.259 31.021 28.738 0.040 0.000 1.444 226 Q HN 0.051 nan 8.270 nan 0.000 0.429 227 E N 0.055 120.287 120.200 0.054 0.000 2.127 227 E HA 0.084 4.434 4.350 0.000 0.000 0.191 227 E C 0.012 176.645 176.600 0.055 0.000 0.964 227 E CA 0.589 57.017 56.400 0.046 0.000 0.832 227 E CB 0.632 30.380 29.700 0.080 0.000 0.790 227 E HN 0.327 nan 8.360 nan 0.000 0.465 228 I N 2.274 122.900 120.570 0.094 0.000 2.404 228 I HA 0.288 4.458 4.170 0.000 0.000 0.293 228 I C -2.333 173.839 176.117 0.091 0.000 0.992 228 I CA -3.086 58.291 61.300 0.128 0.000 1.149 228 I CB 0.917 39.008 38.000 0.152 0.000 1.315 228 I HN -0.195 nan 8.210 nan 0.000 0.446 229 P HA 0.118 nan 4.420 nan 0.000 0.270 229 P C -0.683 176.647 177.300 0.050 0.000 1.223 229 P CA -0.221 62.917 63.100 0.063 0.000 0.785 229 P CB 0.456 32.195 31.700 0.065 0.000 0.923 230 N N 0.463 119.185 118.700 0.038 0.000 2.498 230 N HA 0.230 4.970 4.740 0.000 0.000 0.287 230 N C 0.945 176.469 175.510 0.023 0.000 1.097 230 N CA -0.398 52.670 53.050 0.029 0.000 0.973 230 N CB 1.127 39.629 38.487 0.025 0.000 1.153 230 N HN 0.347 nan 8.380 nan 0.000 0.472 231 A N 1.316 124.147 122.820 0.018 0.000 2.067 231 A HA -0.174 4.146 4.320 0.000 0.000 0.219 231 A C 1.892 179.481 177.584 0.009 0.000 1.158 231 A CA 1.124 53.168 52.037 0.011 0.000 0.661 231 A CB -0.461 18.543 19.000 0.007 0.000 0.801 231 A HN 0.848 nan 8.150 nan 0.000 0.452 232 E N -0.658 119.548 120.200 0.010 0.000 2.058 232 E HA -0.222 4.128 4.350 0.000 0.000 0.194 232 E C 1.448 178.051 176.600 0.006 0.000 0.997 232 E CA 1.805 58.210 56.400 0.007 0.000 0.801 232 E CB -0.562 29.143 29.700 0.008 0.000 0.746 232 E HN 0.359 nan 8.360 nan 0.000 0.450 233 T N -1.028 113.532 114.554 0.010 0.000 3.182 233 T HA 0.283 4.633 4.350 0.000 0.000 0.277 233 T C 1.379 176.087 174.700 0.013 0.000 1.013 233 T CA -0.320 61.786 62.100 0.010 0.000 0.900 233 T CB -0.177 68.698 68.868 0.013 0.000 1.098 233 T HN 0.119 nan 8.240 nan 0.000 0.543 234 M N 0.269 119.877 119.600 0.013 0.000 2.159 234 M HA -0.009 4.471 4.480 0.000 0.000 0.263 234 M C 2.128 178.434 176.300 0.010 0.000 1.063 234 M CA 1.707 57.015 55.300 0.014 0.000 1.110 234 M CB -0.002 32.605 32.600 0.011 0.000 1.374 234 M HN 0.172 nan 8.290 nan 0.000 0.411 235 K N -0.735 119.667 120.400 0.002 0.000 2.186 235 K HA -0.088 4.232 4.320 0.000 0.000 0.202 235 K C 1.967 178.565 176.600 -0.003 0.000 1.052 235 K CA 0.654 56.938 56.287 -0.004 0.000 0.965 235 K CB -0.021 32.473 32.500 -0.011 0.000 0.746 235 K HN 0.364 nan 8.250 nan 0.000 0.457 236 Q N 0.200 119.998 119.800 -0.003 0.000 2.224 236 Q HA -0.100 4.240 4.340 0.000 0.000 0.203 236 Q C 1.296 177.300 176.000 0.008 0.000 0.970 236 Q CA 1.304 57.099 55.803 -0.013 0.000 0.865 236 Q CB 0.254 28.982 28.738 -0.017 0.000 0.922 236 Q HN 0.255 nan 8.270 nan 0.000 0.445 237 T N 0.092 114.669 114.554 0.037 0.000 2.937 237 T HA -0.095 4.255 4.350 0.000 0.000 0.260 237 T C 1.465 176.216 174.700 0.084 0.000 1.051 237 T CA 0.842 62.992 62.100 0.083 0.000 1.141 237 T CB -0.027 68.879 68.868 0.064 0.000 0.879 237 T HN 0.367 nan 8.240 nan 0.000 0.459 238 E N 1.160 121.386 120.200 0.043 0.000 2.049 238 E HA -0.164 4.186 4.350 0.000 0.000 0.198 238 E C 2.239 178.860 176.600 0.036 0.000 1.007 238 E CA 1.326 57.743 56.400 0.029 0.000 0.809 238 E CB -0.126 29.578 29.700 0.007 0.000 0.749 238 E HN 0.267 nan 8.360 nan 0.000 0.450 239 S N -0.558 115.158 115.700 0.027 0.000 2.440 239 S HA -0.171 4.299 4.470 0.000 0.000 0.238 239 S C 1.574 176.215 174.600 0.069 0.000 1.010 239 S CA 0.839 59.050 58.200 0.018 0.000 0.972 239 S CB -0.338 62.852 63.200 -0.016 0.000 0.774 239 S HN 0.363 nan 8.310 nan 0.000 0.501 240 H N 1.484 120.546 119.070 -0.014 0.000 2.284 240 H HA 0.186 4.742 4.556 0.000 0.000 0.304 240 H C 2.295 177.615 175.328 -0.013 0.000 1.069 240 H CA 1.524 57.565 56.048 -0.012 0.000 1.327 240 H CB -0.768 28.990 29.762 -0.008 0.000 1.387 240 H HN 0.344 nan 8.280 nan 0.000 0.498 241 A N 0.083 122.960 122.820 0.094 0.000 1.930 241 A HA -0.074 4.246 4.320 0.000 0.000 0.217 241 A C 2.841 180.433 177.584 0.013 0.000 1.175 241 A CA 1.433 53.474 52.037 0.006 0.000 0.627 241 A CB -0.846 18.154 19.000 -0.001 0.000 0.815 241 A HN 0.271 nan 8.150 nan 0.000 0.443 242 V N 0.031 119.961 119.914 0.025 0.000 2.287 242 V HA -0.307 3.813 4.120 0.000 0.000 0.248 242 V C 2.513 178.614 176.094 0.011 0.000 1.053 242 V CA 2.510 64.815 62.300 0.009 0.000 1.027 242 V CB -0.657 31.165 31.823 -0.002 0.000 0.646 242 V HN 0.613 nan 8.190 nan 0.000 0.447 243 K N -0.337 120.082 120.400 0.032 0.000 2.074 243 K HA -0.198 4.122 4.320 0.000 0.000 0.209 243 K C 1.883 178.494 176.600 0.018 0.000 1.048 243 K CA 1.871 58.177 56.287 0.032 0.000 0.926 243 K CB -0.345 32.195 32.500 0.067 0.000 0.713 243 K HN 0.423 nan 8.250 nan 0.000 0.444 244 I N -0.558 120.019 120.570 0.012 0.000 2.252 244 I HA -0.244 3.926 4.170 0.000 0.000 0.245 244 I C 2.144 178.251 176.117 -0.017 0.000 1.102 244 I CA 0.777 62.068 61.300 -0.014 0.000 1.385 244 I CB -0.204 37.768 38.000 -0.046 0.000 1.064 244 I HN 0.013 nan 8.210 nan 0.000 0.414 245 V N 0.184 120.090 119.914 -0.013 0.000 2.427 245 V HA -0.206 3.914 4.120 0.000 0.000 0.248 245 V C 2.369 178.457 176.094 -0.011 0.000 1.051 245 V CA 1.647 63.940 62.300 -0.012 0.000 1.048 245 V CB 0.113 31.933 31.823 -0.006 0.000 0.666 245 V HN 0.221 nan 8.190 nan 0.000 0.456 246 V N 0.012 119.921 119.914 -0.008 0.000 2.358 246 V HA -0.213 3.907 4.120 0.000 0.000 0.246 246 V C 2.502 178.590 176.094 -0.010 0.000 1.047 246 V CA 2.262 64.556 62.300 -0.009 0.000 1.035 246 V CB -0.660 31.159 31.823 -0.008 0.000 0.658 246 V HN 0.668 nan 8.190 nan 0.000 0.452 247 E N 0.995 121.189 120.200 -0.010 0.000 2.051 247 E HA -0.182 4.168 4.350 0.000 0.000 0.192 247 E C 2.132 178.721 176.600 -0.018 0.000 0.991 247 E CA 1.766 58.159 56.400 -0.012 0.000 0.799 247 E CB -0.557 29.137 29.700 -0.010 0.000 0.748 247 E HN 0.484 nan 8.360 nan 0.000 0.449 248 A N 0.902 123.709 122.820 -0.022 0.000 1.908 248 A HA -0.109 4.211 4.320 0.000 0.000 0.218 248 A C 2.473 180.042 177.584 -0.025 0.000 1.181 248 A CA 2.346 54.366 52.037 -0.028 0.000 0.627 248 A CB -1.147 17.835 19.000 -0.031 0.000 0.818 248 A HN 0.410 nan 8.150 nan 0.000 0.445 249 A N -0.473 122.335 122.820 -0.020 0.000 1.883 249 A HA -0.198 4.122 4.320 0.000 0.000 0.217 249 A C 2.215 179.787 177.584 -0.019 0.000 1.186 249 A CA 1.769 53.794 52.037 -0.020 0.000 0.624 249 A CB -0.526 18.463 19.000 -0.018 0.000 0.822 249 A HN 0.533 nan 8.150 nan 0.000 0.444 250 R N -0.859 119.631 120.500 -0.016 0.000 2.113 250 R HA -0.166 4.174 4.340 0.000 0.000 0.244 250 R C 2.403 178.694 176.300 -0.015 0.000 1.142 250 R CA 2.052 58.144 56.100 -0.013 0.000 0.953 250 R CB -0.253 30.041 30.300 -0.010 0.000 0.860 250 R HN 0.502 nan 8.270 nan 0.000 0.438 251 R N -0.200 120.289 120.500 -0.018 0.000 2.237 251 R HA -0.038 4.302 4.340 0.000 0.000 0.219 251 R C 1.569 177.858 176.300 -0.019 0.000 1.080 251 R CA 0.802 56.890 56.100 -0.020 0.000 0.995 251 R CB 0.080 30.363 30.300 -0.027 0.000 0.875 251 R HN 0.227 nan 8.270 nan 0.000 0.462 252 L N 0.168 121.378 121.223 -0.021 0.000 2.640 252 L HA 0.177 4.517 4.340 0.000 0.000 0.230 252 L C 0.391 177.250 176.870 -0.018 0.000 1.123 252 L CA -0.239 54.589 54.840 -0.020 0.000 0.900 252 L CB 0.184 42.229 42.059 -0.023 0.000 1.146 252 L HN 0.035 nan 8.230 nan 0.000 0.484 253 L N 0.000 121.213 121.223 -0.017 0.000 2.949 253 L HA 0.000 4.340 4.340 0.000 0.000 0.249 253 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 253 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502