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 2nqm_1_A DATA FIRST_RESID 7 DATA SEQUENCE LMSLDTALNE MLSRVTPLTA QETLPLVQCF GRILASDVVS PLDVPGFDNX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX RRRGEDISAG AVVFPAGTRL DATA SEQUENCE TTAELPVIAS LGIAEVPVIR KVRVALFSTG DELQLPGQPL GDGQIYDTNR DATA SEQUENCE LAVHLMLEQL GCEVINLGII RDDPHALRAA FIEADSQADV VISSGGVSVG DATA SEQUENCE EADYTKTILE ELGEIAFWKL AIKPGKPFAF GKLSNSWFCG LPGNPVSATL DATA SEQUENCE TFYQLVQPLL AKLSGNTASG LPARQRVRTA SRLKKTPGRL DFQRGVLQRN DATA SEQUENCE ADGELEVTTT GHQGSHIFSS FSLGNCFIVL ERDRGNVEVG EWVEVEPFNA DATA SEQUENCE LFG 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.866 176.870 -0.007 0.000 1.165 7 L CA 0.000 54.854 54.840 0.023 0.000 0.813 7 L CB 0.000 42.083 42.059 0.040 0.000 0.961 8 M N 1.973 121.560 119.600 -0.022 0.000 2.246 8 M HA 0.014 4.505 4.480 0.019 0.000 0.327 8 M C 0.407 176.643 176.300 -0.105 0.000 1.090 8 M CA 0.717 55.952 55.300 -0.108 0.000 1.087 8 M CB 0.792 33.263 32.600 -0.215 0.000 1.587 8 M HN 0.334 nan 8.290 nan 0.000 0.444 9 S N 4.707 120.321 115.700 -0.143 0.000 2.480 9 S HA 0.210 4.691 4.470 0.019 0.000 0.286 9 S C 0.972 175.491 174.600 -0.136 0.000 1.180 9 S CA -1.020 57.114 58.200 -0.109 0.000 1.075 9 S CB 0.818 63.959 63.200 -0.098 0.000 0.996 9 S HN 0.883 nan 8.310 nan 0.000 0.487 10 L N 3.173 124.349 121.223 -0.079 0.000 1.963 10 L HA -0.139 4.212 4.340 0.019 0.000 0.220 10 L C 2.221 179.022 176.870 -0.116 0.000 1.076 10 L CA 2.621 57.413 54.840 -0.080 0.000 0.772 10 L CB -1.104 40.968 42.059 0.021 0.000 0.892 10 L HN 0.916 nan 8.230 nan 0.000 0.435 11 D N -0.779 119.573 120.400 -0.081 0.000 2.157 11 D HA -0.218 4.433 4.640 0.019 0.000 0.191 11 D C 1.905 178.124 176.300 -0.135 0.000 1.004 11 D CA 2.260 56.205 54.000 -0.091 0.000 0.854 11 D CB -0.002 40.757 40.800 -0.069 0.000 0.936 11 D HN 0.371 nan 8.370 nan 0.000 0.446 12 T N 0.033 114.493 114.554 -0.158 0.000 2.614 12 T HA -0.112 4.250 4.350 0.019 0.000 0.263 12 T C 1.973 176.495 174.700 -0.297 0.000 1.055 12 T CA 2.272 64.252 62.100 -0.201 0.000 1.162 12 T CB -0.790 67.956 68.868 -0.203 0.000 0.863 12 T HN 0.310 nan 8.240 nan 0.000 0.414 13 A N 0.944 123.515 122.820 -0.415 0.000 1.986 13 A HA -0.064 4.268 4.320 0.019 0.000 0.220 13 A C 2.334 179.693 177.584 -0.376 0.000 1.171 13 A CA 1.301 52.960 52.037 -0.631 0.000 0.640 13 A CB -0.914 17.709 19.000 -0.629 0.000 0.811 13 A HN 0.482 nan 8.150 nan 0.000 0.451 14 L N -0.857 120.208 121.223 -0.264 0.000 2.023 14 L HA -0.199 4.152 4.340 0.019 0.000 0.205 14 L C 2.278 179.029 176.870 -0.198 0.000 1.073 14 L CA 1.972 56.681 54.840 -0.219 0.000 0.745 14 L CB -0.531 41.426 42.059 -0.170 0.000 0.900 14 L HN 0.517 nan 8.230 nan 0.000 0.435 15 N N -0.703 117.897 118.700 -0.168 0.000 2.223 15 N HA -0.229 4.523 4.740 0.019 0.000 0.185 15 N C 1.648 177.081 175.510 -0.130 0.000 1.016 15 N CA 0.869 53.839 53.050 -0.132 0.000 0.863 15 N CB 0.048 38.471 38.487 -0.106 0.000 0.983 15 N HN 0.307 nan 8.380 nan 0.000 0.429 16 E N 0.282 120.388 120.200 -0.156 0.000 2.274 16 E HA -0.065 4.297 4.350 0.019 0.000 0.194 16 E C 1.641 178.194 176.600 -0.078 0.000 0.996 16 E CA 0.607 56.947 56.400 -0.099 0.000 0.840 16 E CB 0.175 29.801 29.700 -0.123 0.000 0.772 16 E HN 0.444 nan 8.360 nan 0.000 0.491 17 M N -0.226 119.253 119.600 -0.202 0.000 2.216 17 M HA -0.072 4.419 4.480 0.019 0.000 0.264 17 M C 2.187 178.315 176.300 -0.287 0.000 1.080 17 M CA 0.865 55.925 55.300 -0.400 0.000 1.153 17 M CB -0.054 32.150 32.600 -0.659 0.000 1.356 17 M HN 0.069 nan 8.290 nan 0.000 0.432 18 L N 0.077 121.167 121.223 -0.221 0.000 2.265 18 L HA -0.160 4.192 4.340 0.019 0.000 0.215 18 L C 2.629 179.428 176.870 -0.118 0.000 1.117 18 L CA 1.263 56.003 54.840 -0.168 0.000 0.782 18 L CB -0.840 41.139 42.059 -0.133 0.000 0.914 18 L HN 0.371 nan 8.230 nan 0.000 0.441 19 S N -0.153 115.491 115.700 -0.094 0.000 2.428 19 S HA -0.083 4.399 4.470 0.019 0.000 0.230 19 S C 1.926 176.517 174.600 -0.015 0.000 1.014 19 S CA 0.363 58.538 58.200 -0.043 0.000 0.957 19 S CB -0.244 62.941 63.200 -0.026 0.000 0.784 19 S HN 0.474 nan 8.310 nan 0.000 0.499 20 R N 0.716 121.189 120.500 -0.044 0.000 2.280 20 R HA 0.308 4.659 4.340 0.019 0.000 0.195 20 R C -0.157 176.155 176.300 0.021 0.000 0.935 20 R CA 0.062 56.172 56.100 0.017 0.000 1.033 20 R CB -0.257 30.058 30.300 0.025 0.000 0.964 20 R HN 0.290 nan 8.270 nan 0.000 0.489 21 V N 2.442 122.288 119.914 -0.113 0.000 2.488 21 V HA 0.098 4.230 4.120 0.019 0.000 0.277 21 V C 0.258 176.412 176.094 0.099 0.000 1.046 21 V CA 0.267 62.546 62.300 -0.036 0.000 0.986 21 V CB 1.543 33.257 31.823 -0.182 0.000 0.989 21 V HN 0.075 nan 8.190 nan 0.000 0.475 22 T N 7.711 122.391 114.554 0.209 0.000 2.756 22 T HA 0.403 4.764 4.350 0.019 0.000 0.290 22 T C -2.310 172.466 174.700 0.127 0.000 0.985 22 T CA -0.911 61.276 62.100 0.144 0.000 0.955 22 T CB 1.420 70.377 68.868 0.148 0.000 0.930 22 T HN 0.483 nan 8.240 nan 0.000 0.451 23 P HA 0.136 nan 4.420 nan 0.000 0.268 23 P C -0.422 176.915 177.300 0.062 0.000 1.208 23 P CA -0.698 62.438 63.100 0.061 0.000 0.777 23 P CB 0.411 32.132 31.700 0.035 0.000 0.875 24 L N 1.907 123.163 121.223 0.056 0.000 2.456 24 L HA 0.146 4.498 4.340 0.019 0.000 0.272 24 L C 1.595 178.485 176.870 0.033 0.000 1.189 24 L CA 1.183 56.051 54.840 0.047 0.000 0.846 24 L CB -0.158 41.926 42.059 0.042 0.000 1.111 24 L HN 0.603 nan 8.230 nan 0.000 0.475 25 T N -1.318 113.254 114.554 0.029 0.000 2.986 25 T HA 0.409 4.771 4.350 0.019 0.000 0.264 25 T C 0.607 175.318 174.700 0.019 0.000 0.964 25 T CA 0.261 62.375 62.100 0.022 0.000 0.895 25 T CB 0.107 68.988 68.868 0.023 0.000 1.163 25 T HN 0.557 nan 8.240 nan 0.000 0.517 26 A N 2.160 124.992 122.820 0.019 0.000 2.498 26 A HA 0.563 4.894 4.320 0.019 0.000 0.239 26 A C 0.240 177.833 177.584 0.014 0.000 1.068 26 A CA -0.291 51.756 52.037 0.016 0.000 0.766 26 A CB 0.045 19.055 19.000 0.016 0.000 1.003 26 A HN 0.793 nan 8.150 nan 0.000 0.497 27 Q N 0.487 120.294 119.800 0.012 0.000 2.615 27 Q HA 0.758 5.110 4.340 0.019 0.000 0.298 27 Q C -1.103 174.903 176.000 0.010 0.000 1.023 27 Q CA -0.979 54.831 55.803 0.011 0.000 0.768 27 Q CB 1.580 30.324 28.738 0.010 0.000 1.500 27 Q HN 0.794 nan 8.270 nan 0.000 0.441 28 E N -0.144 120.062 120.200 0.009 0.000 2.413 28 E HA 0.560 4.921 4.350 0.019 0.000 0.277 28 E C -1.288 175.317 176.600 0.009 0.000 0.958 28 E CA -1.036 55.370 56.400 0.009 0.000 0.779 28 E CB 2.231 31.937 29.700 0.010 0.000 1.278 28 E HN 0.480 nan 8.360 nan 0.000 0.456 29 T N 2.019 116.578 114.554 0.009 0.000 2.779 29 T HA 0.513 4.874 4.350 0.019 0.000 0.280 29 T C -0.525 174.182 174.700 0.010 0.000 0.987 29 T CA -0.485 61.621 62.100 0.009 0.000 0.966 29 T CB 0.341 69.215 68.868 0.010 0.000 0.933 29 T HN 0.288 nan 8.240 nan 0.000 0.442 30 L N 5.183 126.412 121.223 0.010 0.000 2.388 30 L HA 0.518 4.870 4.340 0.019 0.000 0.264 30 L C -2.309 174.568 176.870 0.013 0.000 0.998 30 L CA -2.774 52.074 54.840 0.012 0.000 0.817 30 L CB 2.825 44.892 42.059 0.013 0.000 1.338 30 L HN 0.357 nan 8.230 nan 0.000 0.414 31 P HA 0.085 nan 4.420 nan 0.000 0.271 31 P C 1.094 178.405 177.300 0.018 0.000 1.216 31 P CA -0.244 62.865 63.100 0.016 0.000 0.776 31 P CB 0.762 32.472 31.700 0.016 0.000 0.881 32 L N 2.856 124.089 121.223 0.017 0.000 2.113 32 L HA -0.245 4.106 4.340 0.019 0.000 0.221 32 L C 2.326 179.215 176.870 0.031 0.000 1.084 32 L CA 1.801 56.651 54.840 0.018 0.000 0.787 32 L CB -1.213 40.857 42.059 0.019 0.000 0.893 32 L HN 0.241 nan 8.230 nan 0.000 0.440 33 V N -0.647 119.287 119.914 0.033 0.000 3.078 33 V HA -0.215 3.916 4.120 0.019 0.000 0.265 33 V C 1.849 177.973 176.094 0.050 0.000 1.122 33 V CA 1.540 63.865 62.300 0.042 0.000 1.141 33 V CB -0.219 31.622 31.823 0.029 0.000 0.735 33 V HN 0.539 nan 8.190 nan 0.000 0.498 34 Q N -2.316 117.510 119.800 0.044 0.000 2.188 34 Q HA 0.146 4.498 4.340 0.019 0.000 0.212 34 Q C 1.404 177.439 176.000 0.059 0.000 0.846 34 Q CA 0.002 55.834 55.803 0.048 0.000 0.989 34 Q CB 0.500 29.257 28.738 0.031 0.000 1.114 34 Q HN 0.625 nan 8.270 nan 0.000 0.488 35 C N 0.142 119.480 119.300 0.063 0.000 2.906 35 C HA 0.200 4.671 4.460 0.019 0.000 0.274 35 C C 0.712 175.729 174.990 0.045 0.000 1.257 35 C CA -0.693 58.346 59.018 0.034 0.000 1.695 35 C CB -0.963 26.773 27.740 -0.007 0.000 1.958 35 C HN 0.475 nan 8.230 nan 0.000 0.619 36 F N 1.698 121.630 119.950 -0.031 0.000 2.571 36 F HA 0.410 4.950 4.527 0.022 0.000 0.390 36 F C 1.324 177.106 175.800 -0.031 0.000 1.043 36 F CA 1.802 59.781 58.000 -0.034 0.000 1.164 36 F CB 0.193 39.178 39.000 -0.025 0.000 1.049 36 F HN 0.448 nan 8.300 nan 0.000 0.552 37 G N 4.312 112.971 108.800 -0.235 0.000 2.213 37 G HA2 -0.230 3.741 3.960 0.019 0.000 0.236 37 G HA3 -0.230 3.741 3.960 0.019 0.000 0.236 37 G C 0.232 175.093 174.900 -0.064 0.000 0.991 37 G CA -0.504 44.547 45.100 -0.081 0.000 0.629 37 G HN 0.574 nan 8.290 nan 0.000 0.517 38 R N 0.675 121.138 120.500 -0.061 0.000 2.390 38 R HA 0.423 4.775 4.340 0.019 0.000 0.291 38 R C 0.525 176.783 176.300 -0.069 0.000 1.070 38 R CA -0.702 55.372 56.100 -0.043 0.000 1.014 38 R CB 0.666 30.955 30.300 -0.018 0.000 1.007 38 R HN 0.215 nan 8.270 nan 0.000 0.466 39 I N 4.060 124.601 120.570 -0.048 0.000 2.517 39 I HA 0.041 4.222 4.170 0.019 0.000 0.285 39 I C 1.141 177.236 176.117 -0.037 0.000 1.106 39 I CA -0.357 60.915 61.300 -0.047 0.000 1.402 39 I CB -0.364 37.619 38.000 -0.029 0.000 1.399 39 I HN 0.334 nan 8.210 nan 0.000 0.535 40 L N 5.702 126.898 121.223 -0.045 0.000 2.455 40 L HA 0.075 4.427 4.340 0.019 0.000 0.272 40 L C 1.274 178.140 176.870 -0.006 0.000 1.174 40 L CA -0.018 54.806 54.840 -0.026 0.000 0.869 40 L CB 1.267 43.312 42.059 -0.024 0.000 1.130 40 L HN 0.821 nan 8.230 nan 0.000 0.474 41 A N 2.935 125.756 122.820 0.001 0.000 2.095 41 A HA 0.161 4.493 4.320 0.019 0.000 0.212 41 A C 0.644 178.235 177.584 0.012 0.000 1.162 41 A CA 0.263 52.304 52.037 0.007 0.000 0.753 41 A CB 0.232 19.236 19.000 0.007 0.000 0.840 41 A HN 0.628 nan 8.150 nan 0.000 0.468 42 S N 0.999 116.709 115.700 0.016 0.000 2.614 42 S HA 0.381 4.863 4.470 0.019 0.000 0.288 42 S C -1.713 172.906 174.600 0.031 0.000 1.137 42 S CA -0.974 57.238 58.200 0.021 0.000 0.992 42 S CB 1.339 64.549 63.200 0.018 0.000 1.026 42 S HN 0.349 nan 8.310 nan 0.000 0.486 43 D N 1.740 122.160 120.400 0.033 0.000 2.662 43 D HA 0.073 4.724 4.640 0.019 0.000 0.233 43 D C -0.165 176.165 176.300 0.051 0.000 1.129 43 D CA 0.443 54.470 54.000 0.045 0.000 0.851 43 D CB 0.269 41.085 40.800 0.027 0.000 1.152 43 D HN 0.154 nan 8.370 nan 0.000 0.507 44 V N 4.000 123.966 119.914 0.087 0.000 2.439 44 V HA 0.088 4.220 4.120 0.019 0.000 0.271 44 V C 0.338 176.460 176.094 0.046 0.000 1.040 44 V CA -0.279 62.075 62.300 0.089 0.000 1.002 44 V CB 1.011 32.943 31.823 0.182 0.000 1.000 44 V HN 0.275 nan 8.190 nan 0.000 0.477 45 V N 4.727 124.656 119.914 0.025 0.000 2.483 45 V HA 0.325 4.456 4.120 0.019 0.000 0.295 45 V C 0.463 176.556 176.094 -0.002 0.000 1.035 45 V CA -0.389 61.911 62.300 0.001 0.000 0.896 45 V CB 2.085 33.908 31.823 0.001 0.000 0.986 45 V HN 0.849 nan 8.190 nan 0.000 0.447 46 S N 6.309 121.997 115.700 -0.020 0.000 2.465 46 S HA 0.221 4.702 4.470 0.019 0.000 0.280 46 S C -0.977 173.615 174.600 -0.012 0.000 1.232 46 S CA -0.995 57.194 58.200 -0.020 0.000 1.066 46 S CB 0.796 63.971 63.200 -0.041 0.000 0.929 46 S HN 0.691 nan 8.310 nan 0.000 0.494 47 P HA 0.096 nan 4.420 nan 0.000 0.229 47 P C -0.098 177.199 177.300 -0.005 0.000 1.160 47 P CA 0.494 63.594 63.100 -0.001 0.000 0.777 47 P CB -0.178 31.526 31.700 0.007 0.000 0.814 48 L N -4.441 116.775 121.223 -0.012 0.000 2.357 48 L HA 0.731 5.083 4.340 0.019 0.000 0.244 48 L C -0.817 176.031 176.870 -0.035 0.000 1.115 48 L CA -1.182 53.648 54.840 -0.017 0.000 0.919 48 L CB 0.169 42.223 42.059 -0.009 0.000 1.532 48 L HN -0.450 nan 8.230 nan 0.000 0.416 49 D N 0.336 120.708 120.400 -0.047 0.000 2.185 49 D HA 0.670 5.321 4.640 0.019 0.000 0.247 49 D C -1.148 175.086 176.300 -0.110 0.000 1.027 49 D CA -0.017 53.941 54.000 -0.071 0.000 0.861 49 D CB 2.499 43.259 40.800 -0.066 0.000 1.202 49 D HN 0.433 nan 8.370 nan 0.000 0.453 50 V N 3.575 123.414 119.914 -0.125 0.000 2.488 50 V HA 0.299 4.431 4.120 0.019 0.000 0.293 50 V C -2.425 173.565 176.094 -0.174 0.000 1.027 50 V CA -1.602 60.597 62.300 -0.169 0.000 0.862 50 V CB 1.976 33.727 31.823 -0.119 0.000 1.008 50 V HN 0.375 nan 8.190 nan 0.000 0.428 51 P HA 0.160 nan 4.420 nan 0.000 0.276 51 P C 1.060 178.068 177.300 -0.487 0.000 1.235 51 P CA 0.170 62.983 63.100 -0.480 0.000 0.772 51 P CB 1.678 33.028 31.700 -0.583 0.000 0.871 52 G N 2.904 111.392 108.800 -0.519 0.000 2.462 52 G HA2 -0.215 3.757 3.960 0.019 0.000 0.220 52 G HA3 -0.215 3.757 3.960 0.019 0.000 0.220 52 G C 0.766 175.579 174.900 -0.145 0.000 1.121 52 G CA 0.602 45.554 45.100 -0.246 0.000 0.758 52 G HN 0.541 nan 8.290 nan 0.000 0.559 53 F N -0.840 119.110 119.950 0.001 0.000 2.414 53 F HA 0.488 5.027 4.527 0.020 0.000 0.255 53 F C 0.416 176.216 175.800 -0.000 0.000 1.032 53 F CA -0.065 57.935 58.000 0.001 0.000 1.049 53 F CB 0.188 39.189 39.000 0.002 0.000 1.140 53 F HN 0.026 nan 8.300 nan 0.000 0.643 54 D N -0.449 120.076 120.400 0.207 0.000 2.908 54 D HA 0.113 4.765 4.640 0.019 0.000 0.234 54 D C -1.933 174.493 176.300 0.209 0.000 0.885 54 D CA -0.397 53.677 54.000 0.123 0.000 0.924 54 D CB 0.310 41.167 40.800 0.096 0.000 3.943 54 D HN 0.646 nan 8.370 nan 0.000 0.498 138 R N 0.820 121.310 120.500 -0.016 0.000 2.532 138 R HA 0.383 4.735 4.340 0.019 0.000 0.272 138 R C -0.240 176.027 176.300 -0.055 0.000 1.032 138 R CA -1.049 55.039 56.100 -0.020 0.000 1.089 138 R CB 0.800 31.095 30.300 -0.008 0.000 1.098 138 R HN 0.140 nan 8.270 nan 0.000 0.526 139 R N 0.699 121.163 120.500 -0.060 0.000 2.501 139 R HA -0.088 4.264 4.340 0.019 0.000 0.319 139 R C 0.390 176.640 176.300 -0.083 0.000 0.913 139 R CA 1.723 57.764 56.100 -0.097 0.000 1.104 139 R CB -0.406 29.859 30.300 -0.060 0.000 0.901 139 R HN 1.018 nan 8.270 nan 0.000 0.407 140 G N 3.365 112.101 108.800 -0.106 0.000 2.175 140 G HA2 -0.340 3.631 3.960 0.019 0.000 0.244 140 G HA3 -0.340 3.631 3.960 0.019 0.000 0.244 140 G C 0.577 175.434 174.900 -0.071 0.000 0.982 140 G CA 0.458 45.509 45.100 -0.083 0.000 0.641 140 G HN 0.831 nan 8.290 nan 0.000 0.527 141 E N 0.058 120.216 120.200 -0.071 0.000 2.204 141 E HA -0.053 4.309 4.350 0.019 0.000 0.194 141 E C 1.420 177.985 176.600 -0.058 0.000 0.989 141 E CA 1.321 57.687 56.400 -0.056 0.000 0.824 141 E CB -0.104 29.568 29.700 -0.047 0.000 0.756 141 E HN 0.448 nan 8.360 nan 0.000 0.477 142 D N 1.100 121.458 120.400 -0.071 0.000 2.320 142 D HA 0.139 4.791 4.640 0.019 0.000 0.228 142 D C 0.830 177.083 176.300 -0.078 0.000 0.978 142 D CA 0.633 54.591 54.000 -0.070 0.000 0.905 142 D CB 0.516 41.273 40.800 -0.072 0.000 1.051 142 D HN 0.220 nan 8.370 nan 0.000 0.471 143 I N 1.461 121.980 120.570 -0.085 0.000 2.439 143 I HA 0.151 4.332 4.170 0.019 0.000 0.283 143 I C -0.317 175.754 176.117 -0.077 0.000 1.023 143 I CA -0.695 60.552 61.300 -0.087 0.000 1.100 143 I CB 1.924 39.869 38.000 -0.092 0.000 1.238 143 I HN -0.162 nan 8.210 nan 0.000 0.445 144 S N 4.816 120.475 115.700 -0.068 0.000 2.508 144 S HA 0.741 5.223 4.470 0.019 0.000 0.284 144 S C 0.318 174.888 174.600 -0.050 0.000 1.192 144 S CA -0.740 57.427 58.200 -0.056 0.000 1.070 144 S CB 1.733 64.905 63.200 -0.048 0.000 1.004 144 S HN 0.728 nan 8.310 nan 0.000 0.493 145 A N 2.534 125.329 122.820 -0.042 0.000 2.583 145 A HA 0.477 4.808 4.320 0.019 0.000 0.231 145 A C 1.649 179.216 177.584 -0.029 0.000 1.065 145 A CA 0.267 52.285 52.037 -0.032 0.000 0.760 145 A CB -1.362 17.623 19.000 -0.025 0.000 1.001 145 A HN 2.515 nan 8.150 nan 0.000 0.509 146 G N -0.137 108.648 108.800 -0.024 0.000 2.228 146 G HA2 0.080 4.052 3.960 0.019 0.000 0.270 146 G HA3 0.080 4.052 3.960 0.019 0.000 0.270 146 G C 0.635 175.518 174.900 -0.028 0.000 0.976 146 G CA 0.949 46.036 45.100 -0.021 0.000 0.636 146 G HN 2.288 nan 8.290 nan 0.000 0.542 147 A N -0.116 122.681 122.820 -0.039 0.000 2.354 147 A HA 0.697 5.028 4.320 0.019 0.000 0.269 147 A C 0.501 178.048 177.584 -0.062 0.000 1.109 147 A CA 0.075 52.081 52.037 -0.052 0.000 0.800 147 A CB 1.237 20.199 19.000 -0.064 0.000 1.045 147 A HN 1.056 nan 8.150 nan 0.000 0.489 148 V N 3.933 123.809 119.914 -0.064 0.000 2.455 148 V HA 0.080 4.211 4.120 0.019 0.000 0.273 148 V C 1.151 177.160 176.094 -0.142 0.000 1.045 148 V CA 0.101 62.358 62.300 -0.070 0.000 0.976 148 V CB 0.907 32.703 31.823 -0.044 0.000 0.993 148 V HN 0.750 nan 8.190 nan 0.000 0.475 149 V N 5.096 124.892 119.914 -0.197 0.000 2.492 149 V HA 0.196 4.328 4.120 0.019 0.000 0.241 149 V C 0.266 175.906 176.094 -0.757 0.000 1.041 149 V CA 1.122 63.141 62.300 -0.470 0.000 1.057 149 V CB -0.140 31.428 31.823 -0.425 0.000 0.711 149 V HN 0.668 nan 8.190 nan 0.000 0.468 150 F N 1.356 121.295 119.950 -0.018 0.000 2.539 150 F HA 0.545 5.081 4.527 0.016 0.000 0.318 150 F C -2.630 173.158 175.800 -0.019 0.000 1.135 150 F CA -2.449 55.538 58.000 -0.021 0.000 0.915 150 F CB 2.065 41.050 39.000 -0.024 0.000 1.176 150 F HN -0.079 nan 8.300 nan 0.000 0.440 151 P HA 0.252 nan 4.420 nan 0.000 0.277 151 P C -0.650 176.695 177.300 0.074 0.000 1.240 151 P CA -0.283 62.865 63.100 0.079 0.000 0.798 151 P CB 1.165 32.896 31.700 0.051 0.000 0.979 152 A N 1.485 124.331 122.820 0.045 0.000 2.520 152 A HA 0.403 4.735 4.320 0.019 0.000 0.235 152 A C 1.471 179.065 177.584 0.017 0.000 1.065 152 A CA 0.936 52.990 52.037 0.027 0.000 0.764 152 A CB -1.484 17.528 19.000 0.019 0.000 1.002 152 A HN 0.906 nan 8.150 nan 0.000 0.502 153 G N 0.878 109.679 108.800 0.003 0.000 2.194 153 G HA2 -0.190 3.782 3.960 0.019 0.000 0.236 153 G HA3 -0.190 3.782 3.960 0.019 0.000 0.236 153 G C 0.421 175.310 174.900 -0.019 0.000 0.987 153 G CA 0.408 45.503 45.100 -0.007 0.000 0.635 153 G HN 1.226 nan 8.290 nan 0.000 0.520 154 T N 1.341 115.884 114.554 -0.019 0.000 2.851 154 T HA 0.445 4.807 4.350 0.019 0.000 0.298 154 T C 0.595 175.237 174.700 -0.097 0.000 0.977 154 T CA -0.009 62.065 62.100 -0.044 0.000 1.126 154 T CB 1.352 70.203 68.868 -0.028 0.000 0.916 154 T HN 0.501 nan 8.240 nan 0.000 0.529 155 R N 3.096 123.526 120.500 -0.116 0.000 2.308 155 R HA 0.413 4.764 4.340 0.019 0.000 0.305 155 R C -0.731 175.421 176.300 -0.246 0.000 1.053 155 R CA -0.509 55.495 56.100 -0.159 0.000 0.957 155 R CB 0.243 30.459 30.300 -0.139 0.000 1.022 155 R HN 0.561 nan 8.270 nan 0.000 0.461 156 L N 4.378 125.419 121.223 -0.304 0.000 2.296 156 L HA 0.517 4.868 4.340 0.019 0.000 0.286 156 L C 0.454 176.989 176.870 -0.559 0.000 1.023 156 L CA -0.756 53.855 54.840 -0.381 0.000 0.812 156 L CB 1.570 43.444 42.059 -0.309 0.000 1.223 156 L HN 0.827 nan 8.230 nan 0.000 0.421 157 T N -2.561 111.679 114.554 -0.525 0.000 2.573 157 T HA 0.248 4.609 4.350 0.019 0.000 0.259 157 T C 0.927 175.497 174.700 -0.217 0.000 0.886 157 T CA -0.033 61.676 62.100 -0.652 0.000 1.110 157 T CB 1.094 69.674 68.868 -0.481 0.000 1.421 157 T HN 0.445 nan 8.240 nan 0.000 0.523 158 T N 0.708 115.258 114.554 -0.007 0.000 3.072 158 T HA 0.207 4.569 4.350 0.019 0.000 0.266 158 T C 2.162 176.869 174.700 0.011 0.000 1.127 158 T CA 0.774 62.913 62.100 0.065 0.000 1.107 158 T CB -0.701 68.243 68.868 0.126 0.000 0.910 158 T HN 0.749 nan 8.240 nan 0.000 0.513 159 A N 2.027 124.827 122.820 -0.034 0.000 1.873 159 A HA -0.073 4.258 4.320 0.019 0.000 0.215 159 A C 2.228 179.797 177.584 -0.024 0.000 1.186 159 A CA 1.370 53.397 52.037 -0.017 0.000 0.616 159 A CB -0.283 18.700 19.000 -0.029 0.000 0.823 159 A HN 0.434 nan 8.150 nan 0.000 0.442 160 E N -0.435 119.659 120.200 -0.176 0.000 2.132 160 E HA 0.188 4.550 4.350 0.019 0.000 0.193 160 E C 1.888 178.354 176.600 -0.223 0.000 0.951 160 E CA 0.331 56.499 56.400 -0.386 0.000 0.843 160 E CB -0.286 28.810 29.700 -1.007 0.000 0.807 160 E HN 0.481 nan 8.360 nan 0.000 0.467 161 L N 1.170 122.286 121.223 -0.178 0.000 2.083 161 L HA -0.101 4.250 4.340 0.019 0.000 0.209 161 L C -0.769 176.097 176.870 -0.006 0.000 1.083 161 L CA 1.213 56.000 54.840 -0.087 0.000 0.752 161 L CB -1.244 40.781 42.059 -0.057 0.000 0.899 161 L HN 0.161 nan 8.230 nan 0.000 0.433 162 P HA -0.127 nan 4.420 nan 0.000 0.216 162 P C 1.985 179.325 177.300 0.066 0.000 1.153 162 P CA 1.069 64.195 63.100 0.043 0.000 0.848 162 P CB 0.047 31.775 31.700 0.045 0.000 0.787 163 V N -0.197 119.777 119.914 0.100 0.000 2.392 163 V HA -0.244 3.888 4.120 0.019 0.000 0.249 163 V C 2.328 178.515 176.094 0.155 0.000 1.059 163 V CA 1.684 64.077 62.300 0.155 0.000 1.051 163 V CB -1.083 30.916 31.823 0.294 0.000 0.658 163 V HN 0.075 nan 8.190 nan 0.000 0.455 164 I N 0.294 120.959 120.570 0.158 0.000 2.394 164 I HA -0.173 4.008 4.170 0.019 0.000 0.251 164 I C 2.553 178.712 176.117 0.072 0.000 1.136 164 I CA 1.234 62.609 61.300 0.124 0.000 1.425 164 I CB -0.535 37.519 38.000 0.090 0.000 1.079 164 I HN 0.283 nan 8.210 nan 0.000 0.425 165 A N 0.671 123.526 122.820 0.058 0.000 2.067 165 A HA -0.187 4.145 4.320 0.019 0.000 0.219 165 A C 2.461 180.073 177.584 0.047 0.000 1.158 165 A CA 1.773 53.837 52.037 0.045 0.000 0.661 165 A CB -0.630 18.394 19.000 0.040 0.000 0.801 165 A HN 0.518 nan 8.150 nan 0.000 0.452 166 S N -0.263 115.469 115.700 0.052 0.000 2.447 166 S HA 0.019 4.501 4.470 0.019 0.000 0.233 166 S C 1.442 176.064 174.600 0.036 0.000 1.006 166 S CA 1.116 59.343 58.200 0.045 0.000 0.957 166 S CB -0.468 62.757 63.200 0.043 0.000 0.773 166 S HN 0.476 nan 8.310 nan 0.000 0.507 167 L N 0.506 121.752 121.223 0.038 0.000 2.607 167 L HA 0.389 4.741 4.340 0.019 0.000 0.228 167 L C 1.890 178.777 176.870 0.029 0.000 1.123 167 L CA 0.319 55.176 54.840 0.028 0.000 0.890 167 L CB -0.603 41.474 42.059 0.030 0.000 1.103 167 L HN 0.577 nan 8.230 nan 0.000 0.468 168 G N 1.046 109.866 108.800 0.033 0.000 2.176 168 G HA2 -0.279 3.692 3.960 0.019 0.000 0.253 168 G HA3 -0.279 3.692 3.960 0.019 0.000 0.253 168 G C 0.316 175.234 174.900 0.029 0.000 0.979 168 G CA -0.254 44.864 45.100 0.030 0.000 0.641 168 G HN 0.297 nan 8.290 nan 0.000 0.530 169 I N 1.602 122.192 120.570 0.032 0.000 2.436 169 I HA 0.380 4.562 4.170 0.019 0.000 0.289 169 I C 1.737 177.871 176.117 0.028 0.000 1.083 169 I CA 0.274 61.592 61.300 0.030 0.000 1.372 169 I CB 1.224 39.245 38.000 0.036 0.000 1.408 169 I HN 0.177 nan 8.210 nan 0.000 0.516 170 A N 6.290 129.124 122.820 0.023 0.000 2.067 170 A HA 0.006 4.337 4.320 0.019 0.000 0.217 170 A C 0.643 178.239 177.584 0.019 0.000 1.156 170 A CA 0.809 52.858 52.037 0.021 0.000 0.683 170 A CB -0.120 18.891 19.000 0.019 0.000 0.808 170 A HN 0.845 nan 8.150 nan 0.000 0.455 171 E N -1.528 118.683 120.200 0.018 0.000 2.407 171 E HA 0.553 4.914 4.350 0.019 0.000 0.279 171 E C -1.061 175.548 176.600 0.015 0.000 1.012 171 E CA -0.846 55.563 56.400 0.015 0.000 0.800 171 E CB 1.700 31.409 29.700 0.014 0.000 1.276 171 E HN 0.397 nan 8.360 nan 0.000 0.452 172 V N -2.621 117.300 119.914 0.011 0.000 3.007 172 V HA 0.718 4.849 4.120 0.019 0.000 0.311 172 V C -2.866 173.232 176.094 0.007 0.000 1.120 172 V CA -2.585 59.721 62.300 0.011 0.000 0.980 172 V CB 1.797 33.624 31.823 0.006 0.000 1.033 172 V HN 0.682 nan 8.190 nan 0.000 0.429 173 P HA 0.437 nan 4.420 nan 0.000 0.280 173 P C -0.541 176.760 177.300 0.001 0.000 1.244 173 P CA -0.016 63.088 63.100 0.007 0.000 0.784 173 P CB 1.489 33.195 31.700 0.009 0.000 0.913 174 V N 1.420 121.335 119.914 0.000 0.000 3.040 174 V HA 0.546 4.677 4.120 0.019 0.000 0.312 174 V C 0.072 176.167 176.094 0.002 0.000 1.115 174 V CA -1.395 60.902 62.300 -0.004 0.000 0.998 174 V CB 1.603 33.421 31.823 -0.009 0.000 1.042 174 V HN 0.274 nan 8.190 nan 0.000 0.433 175 I N 2.966 123.536 120.570 0.001 0.000 2.696 175 I HA 0.346 4.528 4.170 0.019 0.000 0.284 175 I C 1.187 177.310 176.117 0.009 0.000 1.129 175 I CA -0.175 61.129 61.300 0.007 0.000 1.410 175 I CB 0.735 38.739 38.000 0.008 0.000 1.399 175 I HN 0.897 nan 8.210 nan 0.000 0.579 176 R N 5.412 125.919 120.500 0.013 0.000 2.734 176 R HA 0.183 4.535 4.340 0.019 0.000 0.266 176 R C -0.476 175.834 176.300 0.016 0.000 1.044 176 R CA -0.542 55.566 56.100 0.015 0.000 1.128 176 R CB 0.300 30.610 30.300 0.016 0.000 1.010 176 R HN 0.416 nan 8.270 nan 0.000 0.461 177 K N 1.202 121.612 120.400 0.017 0.000 2.518 177 K HA 0.005 4.337 4.320 0.019 0.000 0.276 177 K C -0.393 176.221 176.600 0.022 0.000 0.974 177 K CA -0.123 56.175 56.287 0.018 0.000 0.986 177 K CB 0.653 33.164 32.500 0.018 0.000 0.901 177 K HN 0.319 nan 8.250 nan 0.000 0.497 178 V N 4.600 124.528 119.914 0.024 0.000 2.408 178 V HA 0.094 4.225 4.120 0.019 0.000 0.267 178 V C 0.440 176.554 176.094 0.032 0.000 1.047 178 V CA -0.323 61.997 62.300 0.034 0.000 0.937 178 V CB 0.535 32.381 31.823 0.038 0.000 0.999 178 V HN 0.625 nan 8.190 nan 0.000 0.472 179 R N 3.917 124.438 120.500 0.036 0.000 2.298 179 R HA 0.560 4.912 4.340 0.019 0.000 0.310 179 R C -1.038 175.287 176.300 0.041 0.000 1.068 179 R CA -0.413 55.706 56.100 0.030 0.000 0.957 179 R CB 1.202 31.520 30.300 0.030 0.000 1.003 179 R HN 0.480 nan 8.270 nan 0.000 0.454 180 V N 2.465 122.395 119.914 0.027 0.000 2.483 180 V HA 0.443 4.574 4.120 0.019 0.000 0.297 180 V C -0.157 175.949 176.094 0.020 0.000 1.027 180 V CA -0.866 61.455 62.300 0.035 0.000 0.855 180 V CB 1.703 33.543 31.823 0.029 0.000 0.995 180 V HN 0.922 nan 8.190 nan 0.000 0.424 181 A N 5.708 128.559 122.820 0.053 0.000 2.306 181 A HA 0.890 5.222 4.320 0.019 0.000 0.314 181 A C -0.840 176.785 177.584 0.068 0.000 1.164 181 A CA -0.466 51.617 52.037 0.076 0.000 0.822 181 A CB 0.992 20.068 19.000 0.127 0.000 1.130 181 A HN 0.819 nan 8.150 nan 0.000 0.496 182 L N 2.755 124.028 121.223 0.084 0.000 2.408 182 L HA 0.859 5.210 4.340 0.019 0.000 0.268 182 L C -1.438 175.528 176.870 0.160 0.000 0.986 182 L CA -0.731 54.119 54.840 0.017 0.000 0.820 182 L CB 1.743 43.792 42.059 -0.016 0.000 1.303 182 L HN 0.920 nan 8.230 nan 0.000 0.411 183 F N 1.161 121.098 119.950 -0.021 0.000 2.741 183 F HA 0.775 5.313 4.527 0.018 0.000 0.313 183 F C -0.863 174.926 175.800 -0.018 0.000 1.153 183 F CA -0.723 57.262 58.000 -0.026 0.000 0.931 183 F CB 1.359 40.322 39.000 -0.063 0.000 1.335 183 F HN 0.378 nan 8.300 nan 0.000 0.460 184 S N -0.247 115.586 115.700 0.222 0.000 2.709 184 S HA 0.902 5.384 4.470 0.019 0.000 0.302 184 S C -1.095 173.640 174.600 0.225 0.000 1.127 184 S CA -0.572 57.713 58.200 0.143 0.000 0.905 184 S CB 1.927 65.167 63.200 0.067 0.000 1.151 184 S HN 1.129 nan 8.310 nan 0.000 0.510 185 T N -1.050 113.597 114.554 0.156 0.000 2.889 185 T HA 0.729 5.090 4.350 0.019 0.000 0.315 185 T C -0.863 173.898 174.700 0.102 0.000 1.291 185 T CA 0.366 62.550 62.100 0.140 0.000 1.028 185 T CB 1.179 70.150 68.868 0.171 0.000 1.235 185 T HN 2.195 nan 8.240 nan 0.000 0.491 186 G N 2.801 111.659 108.800 0.098 0.000 2.621 186 G HA2 0.191 4.163 3.960 0.019 0.000 0.355 186 G HA3 0.191 4.163 3.960 0.019 0.000 0.355 186 G C 0.050 174.989 174.900 0.065 0.000 1.509 186 G CA 0.248 45.397 45.100 0.081 0.000 1.000 186 G HN 0.759 nan 8.290 nan 0.000 0.646 187 D N 1.346 121.783 120.400 0.061 0.000 2.264 187 D HA -0.101 4.551 4.640 0.019 0.000 0.208 187 D C 1.743 178.060 176.300 0.028 0.000 0.966 187 D CA 1.449 55.474 54.000 0.042 0.000 0.864 187 D CB -0.165 40.657 40.800 0.036 0.000 0.933 187 D HN 0.764 nan 8.370 nan 0.000 0.499 188 E N 0.680 120.896 120.200 0.026 0.000 2.273 188 E HA -0.113 4.249 4.350 0.019 0.000 0.198 188 E C 0.562 177.162 176.600 0.000 0.000 1.002 188 E CA 0.557 56.962 56.400 0.008 0.000 0.828 188 E CB -0.522 29.184 29.700 0.010 0.000 0.747 188 E HN 0.339 nan 8.360 nan 0.000 0.491 189 L N 1.756 122.993 121.223 0.022 0.000 2.313 189 L HA 0.235 4.587 4.340 0.019 0.000 0.282 189 L C 0.292 177.189 176.870 0.045 0.000 1.092 189 L CA -0.643 54.217 54.840 0.034 0.000 0.831 189 L CB 0.636 42.726 42.059 0.051 0.000 1.159 189 L HN 0.056 nan 8.230 nan 0.000 0.442 190 Q N 2.534 122.371 119.800 0.060 0.000 2.241 190 Q HA 0.624 4.975 4.340 0.019 0.000 0.262 190 Q C -0.663 175.470 176.000 0.223 0.000 1.014 190 Q CA -0.609 55.263 55.803 0.115 0.000 0.885 190 Q CB 2.133 30.916 28.738 0.075 0.000 1.311 190 Q HN 0.475 nan 8.270 nan 0.000 0.461 191 L N 2.920 124.246 121.223 0.172 0.000 2.416 191 L HA 0.556 4.908 4.340 0.019 0.000 0.262 191 L C -1.843 175.069 176.870 0.069 0.000 1.093 191 L CA -1.895 53.005 54.840 0.101 0.000 0.801 191 L CB 1.289 43.373 42.059 0.042 0.000 1.191 191 L HN 0.532 nan 8.230 nan 0.000 0.459 192 P HA 0.097 nan 4.420 nan 0.000 0.274 192 P C 0.503 177.721 177.300 -0.135 0.000 1.256 192 P CA 0.285 63.190 63.100 -0.326 0.000 0.795 192 P CB 0.927 32.443 31.700 -0.308 0.000 1.038 193 G N -0.822 107.900 108.800 -0.131 0.000 2.302 193 G HA2 -0.207 3.765 3.960 0.019 0.000 0.263 193 G HA3 -0.207 3.765 3.960 0.019 0.000 0.263 193 G C 0.323 175.234 174.900 0.018 0.000 0.995 193 G CA 0.228 45.302 45.100 -0.043 0.000 0.622 193 G HN 0.649 nan 8.290 nan 0.000 0.538 194 Q N 0.852 120.691 119.800 0.065 0.000 2.185 194 Q HA 0.632 4.984 4.340 0.019 0.000 0.225 194 Q C -2.387 173.712 176.000 0.166 0.000 0.983 194 Q CA -1.678 54.186 55.803 0.100 0.000 0.950 194 Q CB 0.648 29.446 28.738 0.100 0.000 1.176 194 Q HN 0.411 nan 8.270 nan 0.000 0.510 195 P HA 0.267 nan 4.420 nan 0.000 0.293 195 P C -0.792 176.523 177.300 0.024 0.000 1.291 195 P CA -0.772 62.380 63.100 0.086 0.000 0.867 195 P CB 0.811 32.537 31.700 0.042 0.000 1.074 196 L N 2.524 123.712 121.223 -0.057 0.000 2.477 196 L HA 0.258 4.610 4.340 0.019 0.000 0.272 196 L C 1.543 178.360 176.870 -0.088 0.000 1.157 196 L CA 0.638 55.371 54.840 -0.177 0.000 0.889 196 L CB -0.633 41.268 42.059 -0.263 0.000 1.158 196 L HN 0.612 nan 8.230 nan 0.000 0.473 197 G N 3.086 111.840 108.800 -0.075 0.000 2.468 197 G HA2 0.012 3.983 3.960 0.019 0.000 0.264 197 G HA3 0.012 3.983 3.960 0.019 0.000 0.264 197 G C 0.653 175.523 174.900 -0.049 0.000 1.460 197 G CA -0.176 44.898 45.100 -0.045 0.000 1.060 197 G HN 0.619 nan 8.290 nan 0.000 0.543 198 D N -0.368 120.013 120.400 -0.032 0.000 1.706 198 D HA -0.079 4.573 4.640 0.019 0.000 0.299 198 D C 2.508 178.787 176.300 -0.035 0.000 1.173 198 D CA 1.460 55.444 54.000 -0.027 0.000 1.020 198 D CB -0.849 39.941 40.800 -0.016 0.000 1.690 198 D HN 0.342 nan 8.370 nan 0.000 0.585 199 G N 0.180 108.964 108.800 -0.026 0.000 2.776 199 G HA2 -0.110 3.862 3.960 0.019 0.000 0.209 199 G HA3 -0.110 3.862 3.960 0.019 0.000 0.209 199 G C 0.635 175.510 174.900 -0.042 0.000 1.145 199 G CA 0.035 45.119 45.100 -0.027 0.000 0.791 199 G HN 0.346 nan 8.290 nan 0.000 0.530 200 Q N -0.035 119.730 119.800 -0.058 0.000 2.369 200 Q HA 0.320 4.672 4.340 0.019 0.000 0.295 200 Q C 0.066 175.976 176.000 -0.150 0.000 1.075 200 Q CA 0.628 56.378 55.803 -0.088 0.000 0.941 200 Q CB 0.967 29.646 28.738 -0.098 0.000 1.260 200 Q HN 0.590 nan 8.270 nan 0.000 0.417 201 I N -2.574 117.900 120.570 -0.159 0.000 3.195 201 I HA 0.398 4.580 4.170 0.019 0.000 0.313 201 I C -1.325 174.679 176.117 -0.189 0.000 1.237 201 I CA -1.331 59.835 61.300 -0.224 0.000 0.963 201 I CB 1.360 39.302 38.000 -0.097 0.000 1.278 201 I HN 0.393 nan 8.210 nan 0.000 0.460 202 Y N 0.899 121.191 120.300 -0.014 0.000 2.335 202 Y HA 0.253 4.814 4.550 0.019 0.000 0.331 202 Y C 0.156 176.036 175.900 -0.033 0.000 1.094 202 Y CA -0.374 57.712 58.100 -0.023 0.000 1.253 202 Y CB 0.767 39.209 38.460 -0.030 0.000 1.203 202 Y HN 0.545 nan 8.280 nan 0.000 0.508 203 D N 2.292 122.786 120.400 0.157 0.000 2.363 203 D HA 0.015 4.666 4.640 0.019 0.000 0.263 203 D C 0.548 176.856 176.300 0.014 0.000 1.258 203 D CA 0.314 54.351 54.000 0.062 0.000 0.907 203 D CB 0.873 41.706 40.800 0.056 0.000 1.107 203 D HN 0.703 nan 8.370 nan 0.000 0.495 204 T N 0.737 115.273 114.554 -0.030 0.000 2.987 204 T HA 0.031 4.393 4.350 0.019 0.000 0.248 204 T C 1.468 176.090 174.700 -0.130 0.000 0.997 204 T CA -0.303 61.738 62.100 -0.099 0.000 1.013 204 T CB -0.095 68.679 68.868 -0.157 0.000 1.077 204 T HN 0.155 nan 8.240 nan 0.000 0.483 205 N N 1.969 120.609 118.700 -0.100 0.000 2.069 205 N HA -0.017 4.735 4.740 0.019 0.000 0.191 205 N C 1.867 177.323 175.510 -0.089 0.000 1.031 205 N CA 1.266 54.258 53.050 -0.096 0.000 0.852 205 N CB -0.367 38.090 38.487 -0.049 0.000 1.018 205 N HN 0.360 nan 8.380 nan 0.000 0.423 206 R N 0.671 121.138 120.500 -0.055 0.000 2.096 206 R HA -0.070 4.282 4.340 0.019 0.000 0.240 206 R C 2.167 178.452 176.300 -0.024 0.000 1.139 206 R CA 1.010 57.092 56.100 -0.030 0.000 0.952 206 R CB -0.492 29.811 30.300 0.004 0.000 0.854 206 R HN 0.224 nan 8.270 nan 0.000 0.436 207 L N -0.018 121.173 121.223 -0.054 0.000 1.989 207 L HA -0.191 4.161 4.340 0.019 0.000 0.211 207 L C 2.309 179.139 176.870 -0.066 0.000 1.071 207 L CA 2.008 56.806 54.840 -0.070 0.000 0.749 207 L CB -0.754 41.245 42.059 -0.099 0.000 0.890 207 L HN 0.415 nan 8.230 nan 0.000 0.431 208 A N -0.565 122.190 122.820 -0.109 0.000 1.858 208 A HA -0.189 4.142 4.320 0.019 0.000 0.216 208 A C 2.194 179.664 177.584 -0.190 0.000 1.190 208 A CA 1.996 53.959 52.037 -0.123 0.000 0.617 208 A CB -1.022 17.890 19.000 -0.147 0.000 0.827 208 A HN 0.330 nan 8.150 nan 0.000 0.443 209 V N 0.031 119.793 119.914 -0.253 0.000 2.380 209 V HA -0.303 3.828 4.120 0.019 0.000 0.251 209 V C 2.577 178.524 176.094 -0.244 0.000 1.063 209 V CA 2.320 64.375 62.300 -0.409 0.000 1.055 209 V CB -1.060 30.592 31.823 -0.285 0.000 0.657 209 V HN 0.776 nan 8.190 nan 0.000 0.455 210 H N -0.456 118.507 119.070 -0.179 0.000 2.423 210 H HA -0.031 4.538 4.556 0.022 0.000 0.297 210 H C 2.158 177.427 175.328 -0.097 0.000 1.075 210 H CA 1.610 57.595 56.048 -0.106 0.000 1.342 210 H CB 0.094 29.814 29.762 -0.070 0.000 1.395 210 H HN 0.364 nan 8.280 nan 0.000 0.530 211 L N -0.462 120.806 121.223 0.076 0.000 2.044 211 L HA -0.142 4.209 4.340 0.019 0.000 0.205 211 L C 2.931 179.791 176.870 -0.017 0.000 1.075 211 L CA 0.861 55.725 54.840 0.040 0.000 0.747 211 L CB -0.270 41.788 42.059 -0.001 0.000 0.903 211 L HN 0.200 nan 8.230 nan 0.000 0.435 212 M N -0.646 118.885 119.600 -0.115 0.000 2.080 212 M HA -0.263 4.229 4.480 0.019 0.000 0.260 212 M C 2.305 178.601 176.300 -0.007 0.000 1.068 212 M CA 1.877 57.112 55.300 -0.107 0.000 1.109 212 M CB -0.408 32.008 32.600 -0.305 0.000 1.342 212 M HN 0.190 nan 8.290 nan 0.000 0.405 213 L N -0.323 120.880 121.223 -0.033 0.000 1.997 213 L HA -0.289 4.063 4.340 0.019 0.000 0.216 213 L C 2.395 179.268 176.870 0.006 0.000 1.074 213 L CA 1.645 56.501 54.840 0.026 0.000 0.763 213 L CB -0.659 41.370 42.059 -0.050 0.000 0.890 213 L HN 0.373 nan 8.230 nan 0.000 0.434 214 E N -0.918 119.277 120.200 -0.007 0.000 2.106 214 E HA -0.220 4.141 4.350 0.019 0.000 0.192 214 E C 2.300 178.913 176.600 0.023 0.000 0.984 214 E CA 0.788 57.196 56.400 0.013 0.000 0.806 214 E CB 0.180 29.913 29.700 0.054 0.000 0.750 214 E HN 0.404 nan 8.360 nan 0.000 0.458 215 Q N -0.097 119.716 119.800 0.020 0.000 2.172 215 Q HA -0.048 4.303 4.340 0.019 0.000 0.200 215 Q C 2.152 178.166 176.000 0.022 0.000 0.964 215 Q CA 0.671 56.485 55.803 0.018 0.000 0.855 215 Q CB 0.021 28.762 28.738 0.006 0.000 0.918 215 Q HN 0.377 nan 8.270 nan 0.000 0.444 216 L N -0.283 120.954 121.223 0.023 0.000 2.633 216 L HA -0.010 4.341 4.340 0.019 0.000 0.235 216 L C 1.052 177.935 176.870 0.023 0.000 1.163 216 L CA 0.635 55.486 54.840 0.018 0.000 0.859 216 L CB -0.510 41.566 42.059 0.029 0.000 0.973 216 L HN 0.344 nan 8.230 nan 0.000 0.451 217 G N -0.841 107.976 108.800 0.028 0.000 2.147 217 G HA2 -0.252 3.719 3.960 0.019 0.000 0.244 217 G HA3 -0.252 3.719 3.960 0.019 0.000 0.244 217 G C 0.260 175.172 174.900 0.021 0.000 1.005 217 G CA 0.009 45.127 45.100 0.030 0.000 0.713 217 G HN 0.336 nan 8.290 nan 0.000 0.515 218 C N -0.358 118.951 119.300 0.016 0.000 2.470 218 C HA 0.633 5.104 4.460 0.019 0.000 0.350 218 C C 0.938 175.927 174.990 -0.003 0.000 1.341 218 C CA -0.381 58.643 59.018 0.010 0.000 2.440 218 C CB 1.289 29.036 27.740 0.012 0.000 2.295 218 C HN 0.569 nan 8.230 nan 0.000 0.645 219 E N 0.389 120.586 120.200 -0.006 0.000 2.129 219 E HA 0.465 4.827 4.350 0.019 0.000 0.268 219 E C -1.367 175.210 176.600 -0.037 0.000 0.900 219 E CA -0.164 56.229 56.400 -0.012 0.000 0.755 219 E CB 1.057 30.760 29.700 0.005 0.000 1.117 219 E HN 0.467 nan 8.360 nan 0.000 0.410 220 V N 5.905 125.769 119.914 -0.084 0.000 2.439 220 V HA 0.303 4.435 4.120 0.019 0.000 0.282 220 V C 0.095 176.139 176.094 -0.082 0.000 1.039 220 V CA -0.536 61.663 62.300 -0.168 0.000 0.913 220 V CB 1.207 32.735 31.823 -0.492 0.000 0.983 220 V HN 0.604 nan 8.190 nan 0.000 0.460 221 I N 4.249 124.795 120.570 -0.040 0.000 2.479 221 I HA 0.272 4.453 4.170 0.019 0.000 0.279 221 I C 0.481 176.627 176.117 0.048 0.000 1.102 221 I CA 0.228 61.539 61.300 0.018 0.000 1.196 221 I CB 0.269 38.289 38.000 0.033 0.000 1.427 221 I HN 0.601 nan 8.210 nan 0.000 0.503 222 N N 4.728 123.475 118.700 0.078 0.000 2.402 222 N HA 0.105 4.857 4.740 0.019 0.000 0.259 222 N C 0.653 176.235 175.510 0.119 0.000 1.167 222 N CA -0.368 52.766 53.050 0.139 0.000 0.949 222 N CB 0.600 39.259 38.487 0.286 0.000 1.212 222 N HN 0.428 nan 8.380 nan 0.000 0.493 223 L N 3.040 124.342 121.223 0.131 0.000 2.591 223 L HA 0.312 4.663 4.340 0.019 0.000 0.228 223 L C 1.510 178.425 176.870 0.076 0.000 1.133 223 L CA 0.526 55.417 54.840 0.084 0.000 0.880 223 L CB -1.445 40.641 42.059 0.045 0.000 1.033 223 L HN 0.807 nan 8.230 nan 0.000 0.450 224 G N -0.072 108.793 108.800 0.110 0.000 2.584 224 G HA2 -0.254 3.718 3.960 0.019 0.000 0.229 224 G HA3 -0.254 3.718 3.960 0.019 0.000 0.229 224 G C -0.040 174.921 174.900 0.102 0.000 1.320 224 G CA -0.304 44.846 45.100 0.083 0.000 0.891 224 G HN 0.072 nan 8.290 nan 0.000 0.573 225 I N 1.608 122.221 120.570 0.071 0.000 2.342 225 I HA 0.319 4.501 4.170 0.019 0.000 0.291 225 I C 0.511 176.659 176.117 0.051 0.000 1.010 225 I CA -0.730 60.616 61.300 0.077 0.000 1.308 225 I CB 0.969 39.006 38.000 0.062 0.000 1.400 225 I HN 0.265 nan 8.210 nan 0.000 0.488 226 I N 6.162 126.767 120.570 0.058 0.000 2.472 226 I HA 0.283 4.465 4.170 0.019 0.000 0.290 226 I C 0.735 176.875 176.117 0.040 0.000 1.016 226 I CA -0.517 60.784 61.300 0.001 0.000 1.348 226 I CB 0.879 38.836 38.000 -0.073 0.000 1.417 226 I HN 0.652 nan 8.210 nan 0.000 0.521 227 R N 2.559 123.075 120.500 0.026 0.000 2.679 227 R HA 0.140 4.491 4.340 0.019 0.000 0.269 227 R C -0.302 176.044 176.300 0.075 0.000 1.076 227 R CA -0.642 55.483 56.100 0.041 0.000 1.160 227 R CB 0.412 30.724 30.300 0.021 0.000 1.054 227 R HN 0.382 nan 8.270 nan 0.000 0.507 228 D N 0.472 120.918 120.400 0.077 0.000 2.977 228 D HA 0.041 4.692 4.640 0.019 0.000 0.241 228 D C -1.102 175.180 176.300 -0.029 0.000 1.206 228 D CA 0.451 54.528 54.000 0.128 0.000 0.902 228 D CB -0.482 40.380 40.800 0.103 0.000 1.131 228 D HN 0.385 nan 8.370 nan 0.000 0.447 229 D N -0.820 119.560 120.400 -0.033 0.000 2.649 229 D HA 0.233 4.885 4.640 0.019 0.000 0.249 229 D C -1.739 174.489 176.300 -0.120 0.000 1.112 229 D CA -2.094 51.806 54.000 -0.166 0.000 0.850 229 D CB 2.154 42.931 40.800 -0.039 0.000 1.399 229 D HN -0.130 nan 8.370 nan 0.000 0.503 230 P HA -0.181 nan 4.420 nan 0.000 0.219 230 P C 0.860 178.088 177.300 -0.120 0.000 1.146 230 P CA 1.209 64.249 63.100 -0.100 0.000 0.808 230 P CB 0.228 31.774 31.700 -0.256 0.000 0.779 231 H N -0.449 118.621 119.070 0.000 0.000 2.403 231 H HA 0.161 4.728 4.556 0.019 0.000 0.298 231 H C 2.122 177.451 175.328 0.002 0.000 1.059 231 H CA 1.197 57.247 56.048 0.003 0.000 1.363 231 H CB -0.650 29.102 29.762 -0.018 0.000 1.410 231 H HN 0.094 nan 8.280 nan 0.000 0.528 232 A N 1.812 124.695 122.820 0.103 0.000 1.865 232 A HA -0.132 4.200 4.320 0.019 0.000 0.217 232 A C 2.614 180.198 177.584 -0.001 0.000 1.191 232 A CA 1.108 53.166 52.037 0.034 0.000 0.623 232 A CB -1.011 18.000 19.000 0.019 0.000 0.826 232 A HN 0.299 nan 8.150 nan 0.000 0.444 233 L N -1.133 120.120 121.223 0.050 0.000 2.012 233 L HA -0.231 4.120 4.340 0.019 0.000 0.210 233 L C 2.925 179.865 176.870 0.117 0.000 1.073 233 L CA 1.833 56.706 54.840 0.054 0.000 0.748 233 L CB -0.425 41.767 42.059 0.222 0.000 0.891 233 L HN 0.449 nan 8.230 nan 0.000 0.431 234 R N -0.633 119.952 120.500 0.142 0.000 2.094 234 R HA -0.222 4.129 4.340 0.019 0.000 0.239 234 R C 2.235 178.598 176.300 0.106 0.000 1.137 234 R CA 1.736 57.923 56.100 0.146 0.000 0.943 234 R CB -0.501 29.857 30.300 0.096 0.000 0.850 234 R HN 0.462 nan 8.270 nan 0.000 0.433 235 A N 0.471 123.324 122.820 0.054 0.000 2.024 235 A HA -0.164 4.168 4.320 0.019 0.000 0.220 235 A C 2.199 179.752 177.584 -0.052 0.000 1.164 235 A CA 1.840 53.883 52.037 0.010 0.000 0.643 235 A CB -0.495 18.507 19.000 0.002 0.000 0.806 235 A HN 0.504 nan 8.150 nan 0.000 0.451 236 A N -1.189 121.544 122.820 -0.145 0.000 1.855 236 A HA 0.155 4.487 4.320 0.019 0.000 0.213 236 A C 1.938 179.352 177.584 -0.283 0.000 1.195 236 A CA 1.105 52.924 52.037 -0.364 0.000 0.610 236 A CB -0.728 17.800 19.000 -0.785 0.000 0.837 236 A HN 0.437 nan 8.150 nan 0.000 0.444 237 F N 0.654 120.504 119.950 -0.167 0.000 2.091 237 F HA -0.244 4.293 4.527 0.017 0.000 0.299 237 F C 2.240 178.031 175.800 -0.015 0.000 1.103 237 F CA 1.767 59.755 58.000 -0.020 0.000 1.228 237 F CB -0.355 38.633 39.000 -0.020 0.000 0.984 237 F HN 0.156 nan 8.300 nan 0.000 0.477 238 I N -0.125 120.539 120.570 0.156 0.000 2.099 238 I HA -0.311 3.870 4.170 0.019 0.000 0.239 238 I C 2.507 178.652 176.117 0.045 0.000 1.066 238 I CA 1.831 63.176 61.300 0.075 0.000 1.324 238 I CB -0.738 37.287 38.000 0.042 0.000 1.037 238 I HN 0.118 nan 8.210 nan 0.000 0.401 239 E N 1.947 122.154 120.200 0.012 0.000 2.070 239 E HA -0.253 4.109 4.350 0.019 0.000 0.197 239 E C 2.003 178.615 176.600 0.020 0.000 1.004 239 E CA 2.181 58.579 56.400 -0.002 0.000 0.805 239 E CB -0.312 29.365 29.700 -0.038 0.000 0.744 239 E HN 0.439 nan 8.360 nan 0.000 0.451 240 A N 0.487 123.328 122.820 0.036 0.000 1.855 240 A HA -0.176 4.155 4.320 0.019 0.000 0.215 240 A C 2.232 179.882 177.584 0.110 0.000 1.191 240 A CA 1.845 53.940 52.037 0.096 0.000 0.613 240 A CB -1.167 17.943 19.000 0.182 0.000 0.829 240 A HN 0.428 nan 8.150 nan 0.000 0.442 241 D N 0.084 120.561 120.400 0.128 0.000 2.158 241 D HA -0.167 4.485 4.640 0.019 0.000 0.197 241 D C 2.194 178.520 176.300 0.042 0.000 0.995 241 D CA 2.009 56.065 54.000 0.092 0.000 0.846 241 D CB -0.077 40.771 40.800 0.080 0.000 0.941 241 D HN 0.487 nan 8.370 nan 0.000 0.456 242 S N -1.130 114.591 115.700 0.035 0.000 2.522 242 S HA -0.085 4.397 4.470 0.019 0.000 0.227 242 S C 1.403 176.014 174.600 0.018 0.000 0.986 242 S CA 0.410 58.620 58.200 0.016 0.000 0.929 242 S CB -0.167 63.040 63.200 0.012 0.000 0.769 242 S HN 0.391 nan 8.310 nan 0.000 0.529 243 Q N 0.335 120.153 119.800 0.030 0.000 2.217 243 Q HA 0.540 4.892 4.340 0.019 0.000 0.217 243 Q C 0.264 176.285 176.000 0.035 0.000 0.844 243 Q CA 0.195 56.015 55.803 0.029 0.000 0.957 243 Q CB 0.826 29.583 28.738 0.030 0.000 1.127 243 Q HN 0.605 nan 8.270 nan 0.000 0.503 244 A N 0.740 123.585 122.820 0.043 0.000 2.435 244 A HA 0.396 4.728 4.320 0.019 0.000 0.304 244 A C -0.272 177.340 177.584 0.046 0.000 1.064 244 A CA -0.627 51.442 52.037 0.053 0.000 0.727 244 A CB 1.257 20.304 19.000 0.079 0.000 1.284 244 A HN -0.023 nan 8.150 nan 0.000 0.415 245 D N -0.026 120.410 120.400 0.059 0.000 2.289 245 D HA 0.116 4.768 4.640 0.019 0.000 0.207 245 D C -0.076 176.301 176.300 0.129 0.000 0.966 245 D CA 1.366 55.410 54.000 0.074 0.000 0.868 245 D CB 0.522 41.380 40.800 0.097 0.000 0.943 245 D HN 0.216 nan 8.370 nan 0.000 0.514 246 V N 1.422 121.414 119.914 0.130 0.000 2.668 246 V HA 0.241 4.373 4.120 0.019 0.000 0.304 246 V C -0.348 175.822 176.094 0.126 0.000 1.071 246 V CA -0.856 61.543 62.300 0.164 0.000 0.894 246 V CB 2.841 34.758 31.823 0.157 0.000 1.008 246 V HN -0.267 nan 8.190 nan 0.000 0.425 247 V N 5.912 125.915 119.914 0.147 0.000 2.459 247 V HA 0.598 4.729 4.120 0.019 0.000 0.295 247 V C -0.366 175.718 176.094 -0.015 0.000 1.029 247 V CA -0.383 62.011 62.300 0.157 0.000 0.874 247 V CB 1.838 33.878 31.823 0.361 0.000 0.985 247 V HN 0.709 nan 8.190 nan 0.000 0.438 248 I N 3.304 123.788 120.570 -0.143 0.000 2.498 248 I HA 0.429 4.610 4.170 0.019 0.000 0.290 248 I C -0.148 175.667 176.117 -0.504 0.000 1.032 248 I CA -0.394 60.718 61.300 -0.314 0.000 1.073 248 I CB 2.276 40.188 38.000 -0.145 0.000 1.251 248 I HN 0.591 nan 8.210 nan 0.000 0.426 249 S N 3.244 118.632 115.700 -0.521 0.000 2.461 249 S HA 0.188 4.670 4.470 0.019 0.000 0.322 249 S C 1.010 175.462 174.600 -0.247 0.000 1.063 249 S CA -0.487 57.404 58.200 -0.514 0.000 1.120 249 S CB 0.899 63.953 63.200 -0.243 0.000 0.968 249 S HN 0.738 nan 8.310 nan 0.000 0.467 250 S N 3.457 119.040 115.700 -0.194 0.000 2.555 250 S HA 0.413 4.895 4.470 0.019 0.000 0.230 250 S C 0.995 175.573 174.600 -0.036 0.000 0.978 250 S CA 0.177 58.324 58.200 -0.089 0.000 0.934 250 S CB -0.448 62.705 63.200 -0.078 0.000 0.766 250 S HN 1.424 nan 8.310 nan 0.000 0.533 251 G N -2.164 106.616 108.800 -0.033 0.000 2.358 251 G HA2 0.529 4.501 3.960 0.019 0.000 0.301 251 G HA3 0.529 4.501 3.960 0.019 0.000 0.301 251 G C 0.147 175.070 174.900 0.038 0.000 1.539 251 G CA -0.146 44.963 45.100 0.016 0.000 0.893 251 G HN 1.199 nan 8.290 nan 0.000 0.636 252 G N -1.659 107.173 108.800 0.053 0.000 2.604 252 G HA2 -0.020 3.951 3.960 0.019 0.000 0.205 252 G HA3 -0.020 3.951 3.960 0.019 0.000 0.205 252 G C 0.531 175.465 174.900 0.056 0.000 1.186 252 G CA 0.649 45.786 45.100 0.062 0.000 0.753 252 G HN 1.851 nan 8.290 nan 0.000 0.526 253 V N 2.765 122.736 119.914 0.096 0.000 2.572 253 V HA 0.531 4.662 4.120 0.019 0.000 0.291 253 V C 1.479 177.632 176.094 0.099 0.000 1.039 253 V CA 0.463 62.835 62.300 0.120 0.000 1.055 253 V CB 1.315 33.305 31.823 0.277 0.000 0.969 253 V HN 1.076 nan 8.190 nan 0.000 0.482 254 S N 3.719 119.435 115.700 0.027 0.000 2.593 254 S HA 0.000 4.482 4.470 0.019 0.000 0.303 254 S C 0.589 175.273 174.600 0.140 0.000 1.267 254 S CA 0.273 58.481 58.200 0.014 0.000 1.047 254 S CB 0.534 63.675 63.200 -0.099 0.000 0.777 254 S HN 1.276 nan 8.310 nan 0.000 0.498 255 V N 2.265 122.244 119.914 0.108 0.000 2.988 255 V HA 0.723 4.854 4.120 0.019 0.000 0.356 255 V C 1.144 177.334 176.094 0.160 0.000 1.380 255 V CA 0.320 62.759 62.300 0.232 0.000 1.184 255 V CB -0.538 31.391 31.823 0.177 0.000 1.204 255 V HN 1.192 nan 8.190 nan 0.000 0.530 256 G N 0.190 108.852 108.800 -0.230 0.000 4.172 256 G HA2 -0.093 3.879 3.960 0.019 0.000 0.204 256 G HA3 -0.093 3.879 3.960 0.019 0.000 0.204 256 G C -0.081 174.604 174.900 -0.358 0.000 1.256 256 G CA -0.244 44.636 45.100 -0.367 0.000 0.886 256 G HN 0.420 nan 8.290 nan 0.000 0.344 257 E N 1.464 121.552 120.200 -0.188 0.000 2.442 257 E HA 0.534 4.896 4.350 0.019 0.000 0.262 257 E C 0.571 177.060 176.600 -0.186 0.000 1.004 257 E CA 0.886 57.202 56.400 -0.140 0.000 0.928 257 E CB 1.061 30.718 29.700 -0.072 0.000 0.937 257 E HN 0.761 nan 8.360 nan 0.000 0.446 258 A N 3.709 126.446 122.820 -0.137 0.000 2.320 258 A HA 0.525 4.856 4.320 0.019 0.000 0.287 258 A C -0.520 177.016 177.584 -0.080 0.000 1.181 258 A CA -0.171 51.791 52.037 -0.124 0.000 0.831 258 A CB 0.070 19.018 19.000 -0.087 0.000 1.102 258 A HN 0.662 nan 8.150 nan 0.000 0.513 259 D N 0.258 120.607 120.400 -0.085 0.000 2.809 259 D HA 0.085 4.737 4.640 0.019 0.000 0.336 259 D C 0.272 176.539 176.300 -0.054 0.000 1.367 259 D CA -0.011 53.962 54.000 -0.046 0.000 0.815 259 D CB -0.337 40.418 40.800 -0.074 0.000 1.381 259 D HN 0.439 nan 8.370 nan 0.000 0.471 260 Y N -1.007 119.283 120.300 -0.017 0.000 2.207 260 Y HA -0.094 4.468 4.550 0.019 0.000 0.287 260 Y C 2.244 178.140 175.900 -0.006 0.000 1.156 260 Y CA 2.244 60.332 58.100 -0.020 0.000 1.182 260 Y CB -1.522 36.922 38.460 -0.026 0.000 0.979 260 Y HN 0.500 nan 8.280 nan 0.000 0.521 261 T N -1.438 112.711 114.554 -0.674 0.000 2.867 261 T HA -0.185 4.176 4.350 0.019 0.000 0.268 261 T C 1.811 176.435 174.700 -0.127 0.000 1.057 261 T CA 1.490 63.376 62.100 -0.356 0.000 1.136 261 T CB -0.427 68.202 68.868 -0.398 0.000 0.874 261 T HN 0.524 nan 8.240 nan 0.000 0.466 262 K N 0.760 121.078 120.400 -0.137 0.000 2.026 262 K HA -0.133 4.199 4.320 0.019 0.000 0.208 262 K C 2.661 179.241 176.600 -0.033 0.000 1.048 262 K CA 1.846 58.084 56.287 -0.082 0.000 0.929 262 K CB -0.630 31.753 32.500 -0.195 0.000 0.713 262 K HN 0.512 nan 8.250 nan 0.000 0.439 263 T N -0.193 114.336 114.554 -0.043 0.000 2.915 263 T HA -0.083 4.279 4.350 0.019 0.000 0.269 263 T C 1.863 176.535 174.700 -0.045 0.000 1.071 263 T CA 1.104 63.189 62.100 -0.024 0.000 1.132 263 T CB -0.273 68.593 68.868 -0.004 0.000 0.878 263 T HN 0.251 nan 8.240 nan 0.000 0.479 264 I N 0.376 120.916 120.570 -0.050 0.000 2.394 264 I HA -0.068 4.114 4.170 0.019 0.000 0.251 264 I C 2.482 178.441 176.117 -0.264 0.000 1.136 264 I CA 1.024 62.265 61.300 -0.099 0.000 1.425 264 I CB -0.290 37.705 38.000 -0.007 0.000 1.079 264 I HN 0.304 nan 8.210 nan 0.000 0.425 265 L N 0.297 121.358 121.223 -0.271 0.000 2.027 265 L HA -0.187 4.165 4.340 0.019 0.000 0.206 265 L C 2.418 179.117 176.870 -0.284 0.000 1.074 265 L CA 1.472 56.059 54.840 -0.421 0.000 0.745 265 L CB -0.556 41.334 42.059 -0.282 0.000 0.898 265 L HN 0.207 nan 8.230 nan 0.000 0.433 266 E N -0.281 119.849 120.200 -0.117 0.000 2.209 266 E HA -0.278 4.084 4.350 0.019 0.000 0.196 266 E C 1.989 178.522 176.600 -0.111 0.000 0.993 266 E CA 1.098 57.451 56.400 -0.079 0.000 0.819 266 E CB 0.016 29.714 29.700 -0.002 0.000 0.745 266 E HN 0.430 nan 8.360 nan 0.000 0.477 267 E N 0.224 120.344 120.200 -0.134 0.000 2.170 267 E HA -0.085 4.277 4.350 0.019 0.000 0.191 267 E C 1.565 178.074 176.600 -0.151 0.000 0.981 267 E CA 0.510 56.839 56.400 -0.119 0.000 0.830 267 E CB 0.294 29.936 29.700 -0.097 0.000 0.775 267 E HN 0.256 nan 8.360 nan 0.000 0.470 268 L N -0.919 120.163 121.223 -0.235 0.000 2.664 268 L HA 0.412 4.763 4.340 0.019 0.000 0.233 268 L C 0.938 177.656 176.870 -0.254 0.000 1.113 268 L CA -0.033 54.661 54.840 -0.243 0.000 0.896 268 L CB 1.145 43.008 42.059 -0.327 0.000 1.163 268 L HN -0.020 nan 8.230 nan 0.000 0.497 269 G N -0.268 108.368 108.800 -0.273 0.000 2.660 269 G HA2 0.491 4.462 3.960 0.019 0.000 0.290 269 G HA3 0.491 4.462 3.960 0.019 0.000 0.290 269 G C -1.501 173.272 174.900 -0.210 0.000 1.432 269 G CA -0.429 44.520 45.100 -0.251 0.000 0.807 269 G HN -0.124 nan 8.290 nan 0.000 0.485 270 E N 0.674 120.769 120.200 -0.176 0.000 2.028 270 E HA 0.441 4.802 4.350 0.019 0.000 0.266 270 E C -0.885 175.603 176.600 -0.187 0.000 0.962 270 E CA -0.392 55.924 56.400 -0.139 0.000 0.784 270 E CB 1.694 31.350 29.700 -0.074 0.000 1.114 270 E HN 0.259 nan 8.360 nan 0.000 0.414 271 I N 1.837 122.238 120.570 -0.282 0.000 2.418 271 I HA 0.311 4.493 4.170 0.019 0.000 0.287 271 I C 0.285 176.065 176.117 -0.562 0.000 1.008 271 I CA -0.665 60.375 61.300 -0.433 0.000 1.104 271 I CB 1.844 39.512 38.000 -0.554 0.000 1.264 271 I HN 0.388 nan 8.210 nan 0.000 0.438 272 A N 5.856 128.401 122.820 -0.458 0.000 2.425 272 A HA 0.589 4.920 4.320 0.019 0.000 0.242 272 A C -0.722 176.412 177.584 -0.751 0.000 1.077 272 A CA 0.203 51.979 52.037 -0.434 0.000 0.781 272 A CB -0.008 18.816 19.000 -0.294 0.000 1.020 272 A HN 0.529 nan 8.150 nan 0.000 0.494 273 F N 1.849 121.724 119.950 -0.126 0.000 2.359 273 F HA 0.303 4.843 4.527 0.022 0.000 0.369 273 F C -0.192 175.681 175.800 0.121 0.000 1.084 273 F CA -0.475 57.487 58.000 -0.063 0.000 1.096 273 F CB 0.793 39.798 39.000 0.008 0.000 1.335 273 F HN 0.540 nan 8.300 nan 0.000 0.457 274 W N 2.527 123.995 121.300 0.280 0.000 2.183 274 W HA 0.450 5.120 4.660 0.017 0.000 0.348 274 W C -0.190 176.457 176.519 0.212 0.000 1.257 274 W CA -1.368 56.116 57.345 0.232 0.000 1.324 274 W CB 0.520 30.116 29.460 0.228 0.000 1.144 274 W HN 0.213 nan 8.180 nan 0.000 0.622 275 K N 2.171 122.812 120.400 0.401 0.000 2.535 275 K HA 0.406 4.738 4.320 0.019 0.000 0.253 275 K C -1.094 175.621 176.600 0.191 0.000 0.953 275 K CA -1.035 55.407 56.287 0.258 0.000 0.863 275 K CB 1.580 34.190 32.500 0.183 0.000 1.111 275 K HN -0.045 nan 8.250 nan 0.000 0.431 276 L N 1.925 123.256 121.223 0.181 0.000 2.307 276 L HA 0.329 4.680 4.340 0.019 0.000 0.282 276 L C 0.537 177.453 176.870 0.078 0.000 1.051 276 L CA -0.402 54.502 54.840 0.106 0.000 0.804 276 L CB 1.285 43.407 42.059 0.105 0.000 1.197 276 L HN 0.779 nan 8.230 nan 0.000 0.431 277 A N 5.842 128.687 122.820 0.041 0.000 3.030 277 A HA 0.486 4.817 4.320 0.019 0.000 0.273 277 A C -0.101 177.518 177.584 0.060 0.000 1.841 277 A CA 0.125 52.185 52.037 0.038 0.000 1.479 277 A CB -1.532 17.474 19.000 0.009 0.000 1.048 277 A HN 0.572 nan 8.150 nan 0.000 0.612 278 I N -2.710 117.914 120.570 0.089 0.000 3.093 278 I HA 0.683 4.865 4.170 0.019 0.000 0.308 278 I C -0.788 175.412 176.117 0.139 0.000 1.303 278 I CA -1.010 60.375 61.300 0.142 0.000 0.975 278 I CB 2.097 40.213 38.000 0.193 0.000 1.286 278 I HN 0.087 nan 8.210 nan 0.000 0.459 279 K N 2.689 123.197 120.400 0.180 0.000 2.501 279 K HA 0.625 4.957 4.320 0.019 0.000 0.252 279 K C -2.897 173.835 176.600 0.220 0.000 0.934 279 K CA -1.810 54.571 56.287 0.156 0.000 0.797 279 K CB 2.796 35.358 32.500 0.102 0.000 1.270 279 K HN 0.469 nan 8.250 nan 0.000 0.431 280 P HA 0.209 nan 4.420 nan 0.000 0.274 280 P C 0.189 177.573 177.300 0.139 0.000 1.256 280 P CA 0.470 63.662 63.100 0.152 0.000 0.795 280 P CB 0.652 32.454 31.700 0.170 0.000 1.038 281 G N 0.006 108.889 108.800 0.138 0.000 2.615 281 G HA2 -0.172 3.800 3.960 0.019 0.000 0.218 281 G HA3 -0.172 3.800 3.960 0.019 0.000 0.218 281 G C 0.002 174.980 174.900 0.130 0.000 1.339 281 G CA 0.571 45.753 45.100 0.137 0.000 0.884 281 G HN 0.765 nan 8.290 nan 0.000 0.559 282 K N -2.007 118.481 120.400 0.146 0.000 2.400 282 K HA 0.040 4.372 4.320 0.019 0.000 0.186 282 K C -2.676 174.049 176.600 0.209 0.000 2.562 282 K CA 0.408 56.787 56.287 0.154 0.000 1.343 282 K CB -0.391 32.188 32.500 0.132 0.000 2.827 282 K HN 0.526 nan 8.250 nan 0.000 0.414 283 P HA 0.278 nan 4.420 nan 0.000 0.279 283 P C -1.301 176.220 177.300 0.369 0.000 1.239 283 P CA 0.205 63.463 63.100 0.263 0.000 0.789 283 P CB 0.430 32.247 31.700 0.196 0.000 0.933 284 F N 1.746 121.820 119.950 0.207 0.000 2.635 284 F HA 0.618 5.155 4.527 0.017 0.000 0.314 284 F C -1.573 174.280 175.800 0.089 0.000 1.119 284 F CA -0.719 57.377 58.000 0.161 0.000 1.000 284 F CB 1.309 40.423 39.000 0.190 0.000 1.278 284 F HN 0.395 nan 8.300 nan 0.000 0.446 285 A N 5.451 127.875 122.820 -0.659 0.000 2.317 285 A HA 0.817 5.148 4.320 0.019 0.000 0.327 285 A C -2.022 175.058 177.584 -0.841 0.000 1.178 285 A CA -0.475 51.236 52.037 -0.544 0.000 0.817 285 A CB 0.777 19.721 19.000 -0.092 0.000 1.189 285 A HN 0.858 nan 8.150 nan 0.000 0.489 286 F N 1.490 120.956 119.950 -0.807 0.000 2.608 286 F HA 0.702 5.238 4.527 0.015 0.000 0.309 286 F C 0.106 175.720 175.800 -0.309 0.000 1.103 286 F CA 0.632 58.299 58.000 -0.555 0.000 0.954 286 F CB 1.802 40.473 39.000 -0.548 0.000 1.267 286 F HN 1.175 nan 8.300 nan 0.000 0.444 287 G N 3.978 112.097 108.800 -1.134 0.000 2.325 287 G HA2 0.282 4.254 3.960 0.019 0.000 0.295 287 G HA3 0.282 4.254 3.960 0.019 0.000 0.295 287 G C -2.262 172.504 174.900 -0.224 0.000 1.274 287 G CA -1.000 43.719 45.100 -0.635 0.000 0.857 287 G HN 0.563 nan 8.290 nan 0.000 0.499 288 K N 0.924 121.260 120.400 -0.106 0.000 2.425 288 K HA 0.526 4.858 4.320 0.019 0.000 0.259 288 K C 0.093 176.544 176.600 -0.248 0.000 0.978 288 K CA -0.425 55.712 56.287 -0.250 0.000 0.883 288 K CB 1.085 33.355 32.500 -0.384 0.000 1.110 288 K HN 0.419 nan 8.250 nan 0.000 0.436 289 L N 1.040 122.128 121.223 -0.225 0.000 2.470 289 L HA 0.101 4.453 4.340 0.019 0.000 0.243 289 L C 1.985 178.725 176.870 -0.216 0.000 1.227 289 L CA -0.136 54.589 54.840 -0.192 0.000 0.824 289 L CB 0.270 42.270 42.059 -0.099 0.000 1.175 289 L HN 0.637 nan 8.230 nan 0.000 0.503 290 S N 0.068 115.673 115.700 -0.159 0.000 2.374 290 S HA -0.149 4.333 4.470 0.019 0.000 0.227 290 S C 0.971 175.472 174.600 -0.164 0.000 1.037 290 S CA 1.588 59.703 58.200 -0.142 0.000 1.024 290 S CB -0.197 62.945 63.200 -0.095 0.000 0.861 290 S HN 0.615 nan 8.310 nan 0.000 0.456 291 N N 0.271 118.876 118.700 -0.158 0.000 2.307 291 N HA 0.190 4.942 4.740 0.019 0.000 0.248 291 N C -1.002 174.398 175.510 -0.183 0.000 1.322 291 N CA 0.179 53.136 53.050 -0.155 0.000 0.861 291 N CB 1.267 39.704 38.487 -0.083 0.000 1.303 291 N HN 0.403 nan 8.380 nan 0.000 0.498 292 S N -1.249 114.290 115.700 -0.269 0.000 2.615 292 S HA 0.508 4.989 4.470 0.019 0.000 0.268 292 S C -1.767 172.620 174.600 -0.354 0.000 1.146 292 S CA -1.006 57.045 58.200 -0.248 0.000 0.818 292 S CB 1.210 64.390 63.200 -0.033 0.000 1.111 292 S HN 0.172 nan 8.310 nan 0.000 0.465 293 W N 0.968 122.269 121.300 0.002 0.000 2.438 293 W HA 0.698 5.361 4.660 0.005 0.000 0.324 293 W C -0.409 176.102 176.519 -0.013 0.000 1.119 293 W CA -0.611 56.690 57.345 -0.073 0.000 1.221 293 W CB 0.962 30.396 29.460 -0.044 0.000 1.253 293 W HN 0.637 nan 8.180 nan 0.000 0.555 294 F N 3.038 122.981 119.950 -0.012 0.000 2.443 294 F HA 0.651 5.189 4.527 0.018 0.000 0.335 294 F C -0.694 175.055 175.800 -0.086 0.000 1.104 294 F CA -1.165 56.816 58.000 -0.032 0.000 1.013 294 F CB 0.692 39.655 39.000 -0.062 0.000 1.136 294 F HN 0.201 nan 8.300 nan 0.000 0.470 295 C N 4.403 123.125 119.300 -0.963 0.000 2.364 295 C HA 0.739 5.211 4.460 0.019 0.000 0.324 295 C C 0.373 174.576 174.990 -1.311 0.000 1.234 295 C CA -0.889 57.629 59.018 -0.834 0.000 1.417 295 C CB 0.541 28.186 27.740 -0.159 0.000 2.101 295 C HN 1.075 nan 8.230 nan 0.000 0.466 296 G N 3.959 112.055 108.800 -1.173 0.000 2.468 296 G HA2 0.597 4.568 3.960 0.019 0.000 0.315 296 G HA3 0.597 4.568 3.960 0.019 0.000 0.315 296 G C -0.560 174.159 174.900 -0.300 0.000 1.203 296 G CA -0.273 44.482 45.100 -0.576 0.000 0.962 296 G HN 0.706 nan 8.290 nan 0.000 0.476 297 L N 3.518 124.690 121.223 -0.086 0.000 2.421 297 L HA 0.474 4.826 4.340 0.019 0.000 0.263 297 L C -1.645 175.281 176.870 0.094 0.000 1.122 297 L CA -1.841 53.059 54.840 0.099 0.000 0.804 297 L CB 1.694 43.826 42.059 0.121 0.000 1.150 297 L HN 0.333 nan 8.230 nan 0.000 0.457 298 P HA 0.143 nan 4.420 nan 0.000 0.280 298 P C 0.338 177.697 177.300 0.097 0.000 1.272 298 P CA -0.489 62.683 63.100 0.119 0.000 0.819 298 P CB 1.079 32.866 31.700 0.145 0.000 1.122 299 G N 0.648 109.497 108.800 0.082 0.000 2.422 299 G HA2 -0.191 3.781 3.960 0.019 0.000 0.218 299 G HA3 -0.191 3.781 3.960 0.019 0.000 0.218 299 G C 0.740 175.682 174.900 0.070 0.000 1.140 299 G CA 0.311 45.450 45.100 0.066 0.000 0.775 299 G HN 0.649 nan 8.290 nan 0.000 0.545 300 N N 0.916 119.673 118.700 0.094 0.000 2.452 300 N HA 0.219 4.971 4.740 0.019 0.000 0.266 300 N C -1.277 174.310 175.510 0.127 0.000 1.175 300 N CA -1.282 51.834 53.050 0.110 0.000 0.945 300 N CB 1.590 40.156 38.487 0.131 0.000 1.063 300 N HN -0.146 nan 8.380 nan 0.000 0.472 301 P HA -0.215 nan 4.420 nan 0.000 0.215 301 P C 1.223 178.703 177.300 0.299 0.000 1.157 301 P CA 0.883 64.041 63.100 0.097 0.000 0.874 301 P CB 0.196 31.882 31.700 -0.024 0.000 0.790 302 V N -0.283 119.880 119.914 0.414 0.000 2.343 302 V HA -0.232 3.899 4.120 0.019 0.000 0.247 302 V C 2.368 178.680 176.094 0.364 0.000 1.051 302 V CA 2.392 64.996 62.300 0.508 0.000 1.036 302 V CB -1.393 30.662 31.823 0.387 0.000 0.654 302 V HN 0.166 nan 8.190 nan 0.000 0.451 303 S N 0.341 116.196 115.700 0.258 0.000 2.368 303 S HA -0.167 4.315 4.470 0.019 0.000 0.225 303 S C 2.196 176.919 174.600 0.205 0.000 1.030 303 S CA 1.426 59.751 58.200 0.208 0.000 0.999 303 S CB -0.489 62.816 63.200 0.176 0.000 0.844 303 S HN 0.660 nan 8.310 nan 0.000 0.459 304 A N 1.488 124.427 122.820 0.198 0.000 1.873 304 A HA -0.072 4.259 4.320 0.019 0.000 0.215 304 A C 2.358 180.070 177.584 0.214 0.000 1.186 304 A CA 1.919 54.066 52.037 0.182 0.000 0.616 304 A CB -1.388 17.683 19.000 0.119 0.000 0.823 304 A HN 0.453 nan 8.150 nan 0.000 0.442 305 T N 0.554 115.234 114.554 0.209 0.000 2.622 305 T HA -0.147 4.215 4.350 0.019 0.000 0.266 305 T C 1.880 176.778 174.700 0.329 0.000 1.047 305 T CA 1.376 63.603 62.100 0.212 0.000 1.159 305 T CB -0.430 68.479 68.868 0.069 0.000 0.863 305 T HN 0.308 nan 8.240 nan 0.000 0.422 306 L N 1.038 122.444 121.223 0.304 0.000 2.012 306 L HA -0.173 4.179 4.340 0.019 0.000 0.210 306 L C 2.409 179.325 176.870 0.076 0.000 1.073 306 L CA 2.096 57.056 54.840 0.199 0.000 0.748 306 L CB -1.422 40.712 42.059 0.125 0.000 0.891 306 L HN 0.341 nan 8.230 nan 0.000 0.431 307 T N -0.023 114.589 114.554 0.097 0.000 2.746 307 T HA -0.247 4.115 4.350 0.019 0.000 0.267 307 T C 1.554 176.277 174.700 0.040 0.000 1.039 307 T CA 1.788 63.898 62.100 0.016 0.000 1.142 307 T CB -0.548 68.391 68.868 0.119 0.000 0.866 307 T HN 0.460 nan 8.240 nan 0.000 0.444 308 F N 0.819 120.799 119.950 0.050 0.000 2.051 308 F HA -0.150 4.389 4.527 0.020 0.000 0.296 308 F C 2.217 178.032 175.800 0.024 0.000 1.122 308 F CA 1.143 59.171 58.000 0.047 0.000 1.201 308 F CB -0.680 38.359 39.000 0.065 0.000 0.978 308 F HN 0.142 nan 8.300 nan 0.000 0.472 309 Y N 0.745 121.114 120.300 0.115 0.000 2.193 309 Y HA -0.300 4.264 4.550 0.023 0.000 0.285 309 Y C 2.328 178.112 175.900 -0.194 0.000 1.166 309 Y CA 2.074 60.171 58.100 -0.005 0.000 1.181 309 Y CB -0.172 38.407 38.460 0.199 0.000 0.976 309 Y HN 0.203 nan 8.280 nan 0.000 0.520 310 Q N -0.984 118.805 119.800 -0.018 0.000 2.376 310 Q HA 0.115 4.467 4.340 0.019 0.000 0.206 310 Q C 1.872 177.718 176.000 -0.256 0.000 0.921 310 Q CA 0.769 56.473 55.803 -0.165 0.000 0.911 310 Q CB 0.656 29.163 28.738 -0.385 0.000 1.032 310 Q HN 0.528 nan 8.270 nan 0.000 0.510 311 L N -1.509 119.518 121.223 -0.326 0.000 2.541 311 L HA 0.081 4.433 4.340 0.019 0.000 0.187 311 L C 2.094 178.751 176.870 -0.356 0.000 1.098 311 L CA 0.226 54.837 54.840 -0.382 0.000 0.846 311 L CB -0.240 41.450 42.059 -0.615 0.000 1.151 311 L HN -0.148 nan 8.230 nan 0.000 0.492 312 V N 0.333 120.011 119.914 -0.394 0.000 2.295 312 V HA -0.324 3.808 4.120 0.019 0.000 0.246 312 V C 2.393 178.158 176.094 -0.547 0.000 1.049 312 V CA 2.090 64.143 62.300 -0.410 0.000 1.024 312 V CB -0.556 30.985 31.823 -0.470 0.000 0.648 312 V HN 0.495 nan 8.190 nan 0.000 0.447 313 Q N 0.061 119.386 119.800 -0.792 0.000 2.030 313 Q HA -0.216 4.136 4.340 0.019 0.000 0.204 313 Q C 0.057 175.849 176.000 -0.346 0.000 0.986 313 Q CA 2.572 58.012 55.803 -0.606 0.000 0.843 313 Q CB -1.073 27.277 28.738 -0.647 0.000 0.904 313 Q HN 0.485 nan 8.270 nan 0.000 0.420 314 P HA -0.199 nan 4.420 nan 0.000 0.216 314 P C 1.346 178.539 177.300 -0.179 0.000 1.154 314 P CA 1.154 64.131 63.100 -0.205 0.000 0.865 314 P CB -0.202 31.383 31.700 -0.192 0.000 0.789 315 L N -1.218 119.887 121.223 -0.196 0.000 2.083 315 L HA -0.131 4.220 4.340 0.019 0.000 0.209 315 L C 2.069 178.877 176.870 -0.102 0.000 1.083 315 L CA 1.806 56.555 54.840 -0.151 0.000 0.752 315 L CB -1.186 40.795 42.059 -0.130 0.000 0.899 315 L HN -0.118 nan 8.230 nan 0.000 0.433 316 L N -0.597 120.558 121.223 -0.113 0.000 2.217 316 L HA -0.046 4.306 4.340 0.019 0.000 0.211 316 L C 2.686 179.522 176.870 -0.057 0.000 1.107 316 L CA 0.780 55.583 54.840 -0.063 0.000 0.783 316 L CB -0.914 41.103 42.059 -0.069 0.000 0.919 316 L HN 0.383 nan 8.230 nan 0.000 0.442 317 A N 0.383 123.151 122.820 -0.086 0.000 1.898 317 A HA -0.233 4.099 4.320 0.019 0.000 0.216 317 A C 2.394 179.949 177.584 -0.050 0.000 1.181 317 A CA 1.840 53.834 52.037 -0.070 0.000 0.620 317 A CB -0.318 18.629 19.000 -0.089 0.000 0.819 317 A HN 0.292 nan 8.150 nan 0.000 0.442 318 K N -0.408 119.959 120.400 -0.055 0.000 2.025 318 K HA 0.031 4.363 4.320 0.019 0.000 0.207 318 K C 1.892 178.485 176.600 -0.011 0.000 1.049 318 K CA 1.082 57.346 56.287 -0.039 0.000 0.933 318 K CB -0.321 32.146 32.500 -0.056 0.000 0.714 318 K HN 0.411 nan 8.250 nan 0.000 0.438 319 L N 1.133 122.355 121.223 -0.001 0.000 2.081 319 L HA -0.225 4.127 4.340 0.019 0.000 0.212 319 L C 2.438 179.329 176.870 0.035 0.000 1.080 319 L CA 1.753 56.619 54.840 0.042 0.000 0.754 319 L CB -0.440 41.659 42.059 0.067 0.000 0.893 319 L HN 0.412 nan 8.230 nan 0.000 0.433 320 S N -1.083 114.623 115.700 0.011 0.000 2.481 320 S HA 0.009 4.491 4.470 0.019 0.000 0.231 320 S C 1.580 176.181 174.600 0.002 0.000 0.996 320 S CA 0.709 58.912 58.200 0.006 0.000 0.942 320 S CB 0.268 63.463 63.200 -0.008 0.000 0.768 320 S HN 0.598 nan 8.310 nan 0.000 0.520 321 G N 1.067 109.868 108.800 0.001 0.000 2.175 321 G HA2 -0.256 3.716 3.960 0.019 0.000 0.244 321 G HA3 -0.256 3.716 3.960 0.019 0.000 0.244 321 G C -0.030 174.863 174.900 -0.011 0.000 0.982 321 G CA -0.008 45.092 45.100 -0.000 0.000 0.641 321 G HN 0.638 nan 8.290 nan 0.000 0.527 322 N N 1.269 119.957 118.700 -0.021 0.000 2.357 322 N HA 0.223 4.975 4.740 0.019 0.000 0.257 322 N C 1.650 177.145 175.510 -0.024 0.000 1.250 322 N CA 1.217 54.249 53.050 -0.029 0.000 0.862 322 N CB 0.837 39.301 38.487 -0.039 0.000 1.066 322 N HN 0.533 nan 8.380 nan 0.000 0.468 323 T N -0.408 114.134 114.554 -0.021 0.000 3.145 323 T HA 0.357 4.719 4.350 0.019 0.000 0.255 323 T C 0.523 175.212 174.700 -0.018 0.000 1.039 323 T CA -0.498 61.592 62.100 -0.016 0.000 0.928 323 T CB 0.011 68.874 68.868 -0.007 0.000 1.029 323 T HN 0.484 nan 8.240 nan 0.000 0.554 324 A N 2.423 125.228 122.820 -0.025 0.000 2.410 324 A HA 0.569 4.901 4.320 0.019 0.000 0.292 324 A C 0.694 178.262 177.584 -0.027 0.000 1.232 324 A CA -0.711 51.312 52.037 -0.025 0.000 0.893 324 A CB -0.272 18.710 19.000 -0.031 0.000 1.131 324 A HN 0.595 nan 8.150 nan 0.000 0.530 325 S N 2.019 117.706 115.700 -0.022 0.000 2.499 325 S HA 0.829 5.310 4.470 0.019 0.000 0.279 325 S C 0.298 174.886 174.600 -0.021 0.000 1.219 325 S CA -0.015 58.170 58.200 -0.024 0.000 1.062 325 S CB 1.204 64.391 63.200 -0.022 0.000 0.978 325 S HN 2.233 nan 8.310 nan 0.000 0.489 326 G N 0.679 109.464 108.800 -0.024 0.000 2.347 326 G HA2 0.308 4.280 3.960 0.019 0.000 0.321 326 G HA3 0.308 4.280 3.960 0.019 0.000 0.321 326 G C -1.987 172.905 174.900 -0.013 0.000 1.412 326 G CA -1.179 43.912 45.100 -0.016 0.000 0.990 326 G HN 0.720 nan 8.290 nan 0.000 0.637 327 L N 2.334 123.558 121.223 0.002 0.000 2.259 327 L HA 0.481 4.832 4.340 0.019 0.000 0.288 327 L C -1.642 175.259 176.870 0.051 0.000 1.051 327 L CA -1.224 53.629 54.840 0.022 0.000 0.824 327 L CB 0.709 42.786 42.059 0.032 0.000 1.206 327 L HN 0.375 nan 8.230 nan 0.000 0.429 328 P HA -0.164 nan 4.420 nan 0.000 0.259 328 P C -0.219 177.143 177.300 0.105 0.000 1.120 328 P CA 0.304 63.456 63.100 0.086 0.000 0.759 328 P CB 0.134 31.914 31.700 0.133 0.000 0.704 329 A N 4.228 127.094 122.820 0.077 0.000 2.622 329 A HA -0.076 4.255 4.320 0.019 0.000 0.235 329 A C 0.711 178.342 177.584 0.078 0.000 1.013 329 A CA 0.749 52.824 52.037 0.063 0.000 0.765 329 A CB -0.324 18.706 19.000 0.050 0.000 0.921 329 A HN 0.643 nan 8.150 nan 0.000 0.506 330 R N 1.973 122.507 120.500 0.056 0.000 2.625 330 R HA 0.256 4.607 4.340 0.019 0.000 0.286 330 R C -0.176 176.139 176.300 0.025 0.000 1.406 330 R CA -0.273 55.862 56.100 0.058 0.000 1.052 330 R CB 0.727 31.067 30.300 0.066 0.000 1.203 330 R HN 1.006 nan 8.270 nan 0.000 0.502 331 Q N 3.167 122.981 119.800 0.022 0.000 2.194 331 Q HA 0.489 4.841 4.340 0.019 0.000 0.245 331 Q C -0.768 175.232 176.000 0.000 0.000 0.993 331 Q CA -0.971 54.831 55.803 -0.002 0.000 0.930 331 Q CB 1.915 30.654 28.738 0.002 0.000 1.238 331 Q HN 0.283 nan 8.270 nan 0.000 0.486 332 R N 0.251 120.730 120.500 -0.033 0.000 2.604 332 R HA 0.758 5.109 4.340 0.019 0.000 0.287 332 R C -1.412 174.946 176.300 0.096 0.000 0.970 332 R CA -0.685 55.401 56.100 -0.024 0.000 0.946 332 R CB 2.088 32.265 30.300 -0.205 0.000 1.127 332 R HN 0.552 nan 8.270 nan 0.000 0.473 333 V N 2.333 122.446 119.914 0.333 0.000 3.278 333 V HA 0.346 4.477 4.120 0.019 0.000 0.288 333 V C -1.458 174.858 176.094 0.369 0.000 1.514 333 V CA -0.799 61.755 62.300 0.423 0.000 1.051 333 V CB 2.576 34.506 31.823 0.177 0.000 1.163 333 V HN 0.746 nan 8.190 nan 0.000 0.458 334 R N 1.238 121.806 120.500 0.114 0.000 2.457 334 R HA 0.616 4.967 4.340 0.019 0.000 0.284 334 R C -0.570 175.690 176.300 -0.067 0.000 1.024 334 R CA -0.306 55.724 56.100 -0.118 0.000 1.025 334 R CB 1.452 31.539 30.300 -0.355 0.000 1.063 334 R HN 0.804 nan 8.270 nan 0.000 0.493 335 T N 1.519 116.025 114.554 -0.079 0.000 2.738 335 T HA 0.120 4.482 4.350 0.019 0.000 0.293 335 T C 1.131 175.785 174.700 -0.077 0.000 0.913 335 T CA -0.437 61.626 62.100 -0.062 0.000 1.103 335 T CB 1.351 70.186 68.868 -0.055 0.000 0.880 335 T HN 0.704 nan 8.240 nan 0.000 0.526 336 A N 3.216 125.997 122.820 -0.064 0.000 2.239 336 A HA 0.303 4.635 4.320 0.019 0.000 0.209 336 A C 1.238 178.791 177.584 -0.053 0.000 1.171 336 A CA 0.045 52.046 52.037 -0.061 0.000 0.768 336 A CB 0.061 19.030 19.000 -0.051 0.000 0.790 336 A HN 0.617 nan 8.150 nan 0.000 0.478 337 S N -0.967 114.702 115.700 -0.051 0.000 2.569 337 S HA 0.500 4.981 4.470 0.019 0.000 0.280 337 S C -0.249 174.324 174.600 -0.045 0.000 1.111 337 S CA -0.789 57.384 58.200 -0.045 0.000 0.887 337 S CB 1.221 64.396 63.200 -0.043 0.000 1.095 337 S HN 0.433 nan 8.310 nan 0.000 0.476 338 R N 1.358 121.833 120.500 -0.041 0.000 2.641 338 R HA 0.477 4.829 4.340 0.019 0.000 0.269 338 R C -1.143 175.133 176.300 -0.041 0.000 1.074 338 R CA 0.083 56.159 56.100 -0.040 0.000 1.133 338 R CB 0.050 30.329 30.300 -0.035 0.000 1.029 338 R HN 0.544 nan 8.270 nan 0.000 0.488 339 L N 2.754 123.953 121.223 -0.040 0.000 2.611 339 L HA 0.334 4.685 4.340 0.019 0.000 0.263 339 L C -0.852 175.992 176.870 -0.042 0.000 0.969 339 L CA -0.955 53.860 54.840 -0.043 0.000 0.894 339 L CB 1.685 43.720 42.059 -0.040 0.000 1.229 339 L HN 0.270 nan 8.230 nan 0.000 0.416 340 K N 2.438 122.809 120.400 -0.048 0.000 2.363 340 K HA 0.329 4.660 4.320 0.019 0.000 0.289 340 K C -0.262 176.314 176.600 -0.040 0.000 1.063 340 K CA -0.166 56.094 56.287 -0.044 0.000 0.967 340 K CB 0.351 32.820 32.500 -0.051 0.000 0.987 340 K HN 0.254 nan 8.250 nan 0.000 0.473 341 K N 1.830 122.211 120.400 -0.033 0.000 2.413 341 K HA 0.275 4.607 4.320 0.019 0.000 0.257 341 K C -1.065 175.521 176.600 -0.023 0.000 0.946 341 K CA -0.350 55.919 56.287 -0.030 0.000 0.823 341 K CB 1.310 33.790 32.500 -0.035 0.000 1.109 341 K HN 0.405 nan 8.250 nan 0.000 0.427 342 T N 6.875 121.418 114.554 -0.017 0.000 2.817 342 T HA 0.368 4.729 4.350 0.019 0.000 0.293 342 T C -2.395 172.297 174.700 -0.013 0.000 0.964 342 T CA -1.266 60.827 62.100 -0.011 0.000 1.085 342 T CB 1.122 69.988 68.868 -0.003 0.000 0.921 342 T HN 0.488 nan 8.240 nan 0.000 0.502 343 P HA 0.311 nan 4.420 nan 0.000 0.271 343 P C 1.091 178.386 177.300 -0.008 0.000 1.233 343 P CA 0.490 63.581 63.100 -0.014 0.000 0.789 343 P CB 0.336 32.029 31.700 -0.012 0.000 0.951 344 G N -0.309 108.485 108.800 -0.010 0.000 2.259 344 G HA2 -0.179 3.792 3.960 0.019 0.000 0.217 344 G HA3 -0.179 3.792 3.960 0.019 0.000 0.217 344 G C 0.146 175.045 174.900 -0.001 0.000 1.001 344 G CA -0.368 44.730 45.100 -0.004 0.000 0.627 344 G HN 0.586 nan 8.290 nan 0.000 0.501 345 R N -0.402 120.095 120.500 -0.004 0.000 2.621 345 R HA 0.517 4.868 4.340 0.019 0.000 0.284 345 R C -0.982 175.306 176.300 -0.021 0.000 0.998 345 R CA -0.968 55.135 56.100 0.004 0.000 0.895 345 R CB 2.092 32.407 30.300 0.026 0.000 1.195 345 R HN 0.251 nan 8.270 nan 0.000 0.450 346 L N 3.265 124.471 121.223 -0.027 0.000 2.565 346 L HA 0.090 4.442 4.340 0.019 0.000 0.275 346 L C -0.319 176.465 176.870 -0.143 0.000 1.137 346 L CA 0.504 55.276 54.840 -0.114 0.000 0.915 346 L CB 0.042 42.036 42.059 -0.109 0.000 1.232 346 L HN 0.385 nan 8.230 nan 0.000 0.473 347 D N 4.750 125.038 120.400 -0.188 0.000 2.295 347 D HA 0.125 4.776 4.640 0.019 0.000 0.248 347 D C -0.942 175.202 176.300 -0.259 0.000 1.154 347 D CA 0.005 53.934 54.000 -0.119 0.000 0.857 347 D CB 0.439 41.202 40.800 -0.061 0.000 1.117 347 D HN 0.351 nan 8.370 nan 0.000 0.468 348 F N 3.090 123.009 119.950 -0.052 0.000 2.359 348 F HA 0.237 4.776 4.527 0.020 0.000 0.355 348 F C 1.100 176.935 175.800 0.059 0.000 1.132 348 F CA -0.568 57.375 58.000 -0.095 0.000 1.246 348 F CB 0.581 39.378 39.000 -0.338 0.000 1.569 348 F HN 0.101 nan 8.300 nan 0.000 0.561 349 Q N 1.721 121.640 119.800 0.198 0.000 2.212 349 Q HA 0.628 4.980 4.340 0.019 0.000 0.238 349 Q C -0.311 175.829 176.000 0.232 0.000 0.955 349 Q CA -0.986 54.911 55.803 0.157 0.000 0.906 349 Q CB 1.561 30.326 28.738 0.046 0.000 1.215 349 Q HN 0.463 nan 8.270 nan 0.000 0.478 350 R N -0.377 120.163 120.500 0.066 0.000 2.589 350 R HA 0.719 5.071 4.340 0.019 0.000 0.293 350 R C -0.316 175.906 176.300 -0.131 0.000 0.963 350 R CA -0.317 55.736 56.100 -0.078 0.000 0.905 350 R CB 1.807 31.990 30.300 -0.196 0.000 1.144 350 R HN 0.722 nan 8.270 nan 0.000 0.459 351 G N 0.004 108.684 108.800 -0.199 0.000 3.086 351 G HA2 0.563 4.534 3.960 0.019 0.000 0.282 351 G HA3 0.563 4.534 3.960 0.019 0.000 0.282 351 G C -1.512 173.257 174.900 -0.219 0.000 1.343 351 G CA -0.564 44.438 45.100 -0.163 0.000 0.895 351 G HN 0.322 nan 8.290 nan 0.000 0.557 352 V N 0.861 120.682 119.914 -0.154 0.000 2.398 352 V HA 0.333 4.465 4.120 0.019 0.000 0.282 352 V C -0.609 175.420 176.094 -0.109 0.000 1.014 352 V CA -0.533 61.681 62.300 -0.143 0.000 0.838 352 V CB 1.073 32.838 31.823 -0.096 0.000 1.018 352 V HN 0.581 nan 8.190 nan 0.000 0.432 353 L N 5.978 127.130 121.223 -0.120 0.000 2.410 353 L HA 0.489 4.841 4.340 0.019 0.000 0.273 353 L C 0.181 177.021 176.870 -0.050 0.000 1.152 353 L CA 0.882 55.677 54.840 -0.074 0.000 0.855 353 L CB 0.646 42.660 42.059 -0.075 0.000 1.129 353 L HN 0.887 nan 8.230 nan 0.000 0.463 354 Q N 4.077 123.858 119.800 -0.030 0.000 2.527 354 Q HA 0.368 4.720 4.340 0.019 0.000 0.280 354 Q C -0.981 175.013 176.000 -0.010 0.000 0.977 354 Q CA -1.064 54.727 55.803 -0.020 0.000 0.837 354 Q CB 1.057 29.781 28.738 -0.023 0.000 1.454 354 Q HN 0.492 nan 8.270 nan 0.000 0.387 355 R N 2.067 122.564 120.500 -0.005 0.000 2.421 355 R HA 0.071 4.422 4.340 0.019 0.000 0.305 355 R C 0.321 176.619 176.300 -0.004 0.000 1.039 355 R CA 0.198 56.298 56.100 -0.000 0.000 1.003 355 R CB 0.387 30.688 30.300 0.003 0.000 0.959 355 R HN 0.688 nan 8.270 nan 0.000 0.427 356 N N 3.012 121.709 118.700 -0.004 0.000 2.413 356 N HA 0.067 4.818 4.740 0.019 0.000 0.266 356 N C 0.737 176.243 175.510 -0.007 0.000 1.238 356 N CA 0.322 53.366 53.050 -0.009 0.000 0.972 356 N CB 0.853 39.331 38.487 -0.015 0.000 1.210 356 N HN 0.451 nan 8.380 nan 0.000 0.547 357 A N 0.952 123.766 122.820 -0.010 0.000 1.894 357 A HA -0.296 4.036 4.320 0.019 0.000 0.220 357 A C 1.667 179.248 177.584 -0.005 0.000 1.237 357 A CA 2.289 54.322 52.037 -0.008 0.000 0.660 357 A CB -1.000 17.993 19.000 -0.011 0.000 0.835 357 A HN 0.846 nan 8.150 nan 0.000 0.461 358 D N -1.856 118.541 120.400 -0.005 0.000 2.092 358 D HA 0.054 4.706 4.640 0.019 0.000 0.193 358 D C 1.553 177.855 176.300 0.004 0.000 0.994 358 D CA 2.273 56.273 54.000 -0.001 0.000 0.828 358 D CB -0.288 40.512 40.800 -0.000 0.000 0.963 358 D HN 0.782 nan 8.370 nan 0.000 0.450 359 G N 0.404 109.207 108.800 0.006 0.000 2.789 359 G HA2 -0.119 3.853 3.960 0.019 0.000 0.218 359 G HA3 -0.119 3.853 3.960 0.019 0.000 0.218 359 G C -0.181 174.729 174.900 0.017 0.000 0.980 359 G CA -0.182 44.924 45.100 0.010 0.000 0.848 359 G HN 0.293 nan 8.290 nan 0.000 0.591 360 E N 0.745 120.957 120.200 0.020 0.000 2.248 360 E HA 0.670 5.031 4.350 0.019 0.000 0.272 360 E C -0.579 176.039 176.600 0.030 0.000 1.008 360 E CA -1.007 55.414 56.400 0.034 0.000 0.856 360 E CB 2.151 31.879 29.700 0.048 0.000 1.120 360 E HN 0.038 nan 8.360 nan 0.000 0.397 361 L N 1.956 123.205 121.223 0.044 0.000 2.416 361 L HA 0.118 4.470 4.340 0.019 0.000 0.272 361 L C 0.299 177.192 176.870 0.038 0.000 1.161 361 L CA 0.726 55.588 54.840 0.036 0.000 0.845 361 L CB 0.181 42.265 42.059 0.043 0.000 1.119 361 L HN 0.695 nan 8.230 nan 0.000 0.464 362 E N 2.448 122.655 120.200 0.011 0.000 2.413 362 E HA 0.713 5.075 4.350 0.019 0.000 0.277 362 E C -1.526 175.064 176.600 -0.017 0.000 0.958 362 E CA -1.089 55.309 56.400 -0.003 0.000 0.779 362 E CB 1.608 31.292 29.700 -0.028 0.000 1.278 362 E HN 0.201 nan 8.360 nan 0.000 0.456 363 V N -0.989 118.911 119.914 -0.024 0.000 2.994 363 V HA 0.827 4.959 4.120 0.019 0.000 0.318 363 V C -0.295 175.771 176.094 -0.046 0.000 1.085 363 V CA -0.628 61.649 62.300 -0.039 0.000 0.998 363 V CB 1.652 33.453 31.823 -0.036 0.000 1.063 363 V HN 0.821 nan 8.190 nan 0.000 0.447 364 T N 0.612 115.132 114.554 -0.056 0.000 3.032 364 T HA 0.389 4.751 4.350 0.019 0.000 0.312 364 T C -0.263 174.400 174.700 -0.061 0.000 1.078 364 T CA -0.256 61.812 62.100 -0.053 0.000 1.028 364 T CB 1.680 70.519 68.868 -0.048 0.000 1.091 364 T HN 1.103 nan 8.240 nan 0.000 0.457 365 T N 1.227 115.749 114.554 -0.054 0.000 2.795 365 T HA 0.166 4.527 4.350 0.019 0.000 0.314 365 T C 1.788 176.453 174.700 -0.059 0.000 1.069 365 T CA 0.769 62.834 62.100 -0.057 0.000 1.071 365 T CB 0.393 69.233 68.868 -0.048 0.000 0.988 365 T HN 0.816 nan 8.240 nan 0.000 0.543 366 T N 0.402 114.916 114.554 -0.067 0.000 3.009 366 T HA 0.487 4.849 4.350 0.019 0.000 0.258 366 T C 1.180 175.857 174.700 -0.038 0.000 1.063 366 T CA 0.648 62.708 62.100 -0.066 0.000 1.139 366 T CB -0.205 68.604 68.868 -0.098 0.000 0.890 366 T HN 1.116 nan 8.240 nan 0.000 0.471 367 G N 0.167 108.952 108.800 -0.024 0.000 2.403 367 G HA2 0.165 4.137 3.960 0.019 0.000 0.223 367 G HA3 0.165 4.137 3.960 0.019 0.000 0.223 367 G C -1.389 173.536 174.900 0.041 0.000 1.287 367 G CA -0.745 44.364 45.100 0.015 0.000 0.982 367 G HN 0.582 nan 8.290 nan 0.000 0.471 368 H N 1.557 120.631 119.070 0.005 0.000 2.975 368 H HA 0.390 4.958 4.556 0.019 0.000 0.303 368 H C 0.843 176.189 175.328 0.030 0.000 1.023 368 H CA 0.290 56.363 56.048 0.042 0.000 1.473 368 H CB 0.895 30.719 29.762 0.104 0.000 1.498 368 H HN 0.244 nan 8.280 nan 0.000 0.549 369 Q N 4.240 124.010 119.800 -0.051 0.000 2.247 369 Q HA 0.154 4.506 4.340 0.019 0.000 0.234 369 Q C 0.521 176.595 176.000 0.122 0.000 0.899 369 Q CA 0.113 55.923 55.803 0.011 0.000 0.951 369 Q CB 0.294 29.011 28.738 -0.037 0.000 1.057 369 Q HN 0.769 nan 8.270 nan 0.000 0.444 370 G N 0.290 109.321 108.800 0.385 0.000 2.537 370 G HA2 0.229 4.201 3.960 0.019 0.000 0.273 370 G HA3 0.229 4.201 3.960 0.019 0.000 0.273 370 G C 0.685 175.780 174.900 0.325 0.000 1.189 370 G CA -0.334 45.060 45.100 0.490 0.000 0.881 370 G HN 0.282 nan 8.290 nan 0.000 0.535 371 S N -0.707 115.185 115.700 0.321 0.000 2.575 371 S HA -0.022 4.459 4.470 0.019 0.000 0.215 371 S C 1.453 176.196 174.600 0.239 0.000 0.966 371 S CA 0.505 58.848 58.200 0.238 0.000 0.911 371 S CB -0.256 63.072 63.200 0.213 0.000 0.780 371 S HN 0.826 nan 8.310 nan 0.000 0.514 372 H N 1.736 120.877 119.070 0.119 0.000 2.548 372 H HA 0.398 4.966 4.556 0.019 0.000 0.265 372 H C 0.551 175.937 175.328 0.096 0.000 0.969 372 H CA -0.184 55.918 56.048 0.089 0.000 1.155 372 H CB -0.487 29.301 29.762 0.043 0.000 1.394 372 H HN 0.664 nan 8.280 nan 0.000 0.570 373 I N -4.816 115.560 120.570 -0.323 0.000 2.934 373 I HA 0.359 4.541 4.170 0.019 0.000 0.306 373 I C -0.431 175.728 176.117 0.071 0.000 1.110 373 I CA -1.342 59.847 61.300 -0.186 0.000 1.019 373 I CB 1.815 39.596 38.000 -0.365 0.000 1.227 373 I HN -0.175 nan 8.210 nan 0.000 0.434 374 F N 1.582 121.518 119.950 -0.025 0.000 2.706 374 F HA 0.156 4.694 4.527 0.018 0.000 0.313 374 F C 2.169 178.010 175.800 0.069 0.000 1.096 374 F CA 0.533 58.583 58.000 0.083 0.000 1.219 374 F CB 0.504 39.557 39.000 0.090 0.000 1.051 374 F HN 0.651 nan 8.300 nan 0.000 0.568 375 S N -1.020 114.696 115.700 0.027 0.000 2.469 375 S HA -0.171 4.310 4.470 0.019 0.000 0.238 375 S C 2.042 176.562 174.600 -0.134 0.000 0.998 375 S CA 1.199 59.382 58.200 -0.029 0.000 0.957 375 S CB -0.870 62.319 63.200 -0.017 0.000 0.764 375 S HN 0.328 nan 8.310 nan 0.000 0.514 376 S N 2.040 117.590 115.700 -0.250 0.000 2.374 376 S HA -0.116 4.366 4.470 0.019 0.000 0.227 376 S C 1.292 175.616 174.600 -0.460 0.000 1.037 376 S CA 1.529 59.501 58.200 -0.380 0.000 1.024 376 S CB -0.930 61.941 63.200 -0.549 0.000 0.861 376 S HN 0.665 nan 8.310 nan 0.000 0.456 377 F N 1.240 120.891 119.950 -0.498 0.000 2.604 377 F HA 0.136 4.675 4.527 0.020 0.000 0.298 377 F C 2.627 178.207 175.800 -0.366 0.000 1.131 377 F CA 0.424 58.016 58.000 -0.680 0.000 1.457 377 F CB -0.253 37.954 39.000 -1.322 0.000 1.095 377 F HN 0.166 nan 8.300 nan 0.000 0.574 378 S N 0.051 115.713 115.700 -0.064 0.000 2.398 378 S HA 0.061 4.542 4.470 0.019 0.000 0.220 378 S C 1.988 176.605 174.600 0.028 0.000 1.046 378 S CA 0.448 58.653 58.200 0.009 0.000 0.953 378 S CB -0.210 62.999 63.200 0.016 0.000 0.856 378 S HN 0.198 nan 8.310 nan 0.000 0.506 379 L N 1.401 122.615 121.223 -0.014 0.000 2.027 379 L HA 0.127 4.478 4.340 0.019 0.000 0.206 379 L C 1.714 178.566 176.870 -0.030 0.000 1.074 379 L CA 0.658 55.485 54.840 -0.022 0.000 0.745 379 L CB -1.171 40.861 42.059 -0.044 0.000 0.898 379 L HN 0.285 nan 8.230 nan 0.000 0.433 380 G N 0.522 109.295 108.800 -0.044 0.000 2.732 380 G HA2 0.078 4.050 3.960 0.019 0.000 0.244 380 G HA3 0.078 4.050 3.960 0.019 0.000 0.244 380 G C 0.286 175.115 174.900 -0.118 0.000 1.226 380 G CA 0.307 45.331 45.100 -0.126 0.000 0.860 380 G HN 0.539 nan 8.290 nan 0.000 0.583 381 N N -2.198 116.162 118.700 -0.567 0.000 2.193 381 N HA 0.137 4.888 4.740 0.019 0.000 0.236 381 N C -0.134 174.745 175.510 -1.052 0.000 1.347 381 N CA 0.210 52.916 53.050 -0.574 0.000 0.812 381 N CB -0.504 37.888 38.487 -0.159 0.000 1.297 381 N HN 0.953 nan 8.380 nan 0.000 0.499 382 C N -3.106 115.145 119.300 -1.748 0.000 3.249 382 C HA 0.752 5.224 4.460 0.019 0.000 0.350 382 C C -1.324 173.068 174.990 -0.996 0.000 1.431 382 C CA -1.507 56.826 59.018 -1.142 0.000 1.209 382 C CB 0.157 27.644 27.740 -0.421 0.000 1.546 382 C HN 0.037 nan 8.230 nan 0.000 0.450 383 F N 0.524 120.379 119.950 -0.157 0.000 2.483 383 F HA 0.790 5.328 4.527 0.019 0.000 0.329 383 F C 0.239 176.031 175.800 -0.014 0.000 1.064 383 F CA -0.936 57.086 58.000 0.037 0.000 0.986 383 F CB 1.601 40.750 39.000 0.249 0.000 1.218 383 F HN 0.429 nan 8.300 nan 0.000 0.484 384 I N 2.849 123.554 120.570 0.224 0.000 2.390 384 I HA 0.220 4.401 4.170 0.019 0.000 0.283 384 I C -0.930 175.183 176.117 -0.007 0.000 1.016 384 I CA -0.651 60.692 61.300 0.071 0.000 1.151 384 I CB 1.356 39.368 38.000 0.020 0.000 1.293 384 I HN 0.164 nan 8.210 nan 0.000 0.458 385 V N 7.406 127.276 119.914 -0.074 0.000 2.223 385 V HA 0.164 4.295 4.120 0.019 0.000 0.249 385 V C 0.570 176.528 176.094 -0.225 0.000 1.233 385 V CA -0.351 61.773 62.300 -0.294 0.000 1.131 385 V CB -0.445 31.211 31.823 -0.278 0.000 1.298 385 V HN 0.511 nan 8.190 nan 0.000 0.498 386 L N 3.694 124.792 121.223 -0.209 0.000 2.530 386 L HA 0.181 4.533 4.340 0.019 0.000 0.273 386 L C 0.796 177.568 176.870 -0.163 0.000 1.141 386 L CA -0.272 54.485 54.840 -0.139 0.000 0.905 386 L CB 0.043 42.042 42.059 -0.100 0.000 1.202 386 L HN 0.574 nan 8.230 nan 0.000 0.473 387 E N 2.331 122.461 120.200 -0.117 0.000 2.604 387 E HA -0.140 4.222 4.350 0.019 0.000 0.267 387 E C 1.039 177.586 176.600 -0.089 0.000 0.970 387 E CA 0.268 56.607 56.400 -0.101 0.000 0.956 387 E CB 0.393 30.056 29.700 -0.063 0.000 0.939 387 E HN 0.369 nan 8.360 nan 0.000 0.465 388 R N 2.391 122.841 120.500 -0.084 0.000 2.094 388 R HA -0.235 4.117 4.340 0.019 0.000 0.239 388 R C 0.656 176.930 176.300 -0.044 0.000 1.137 388 R CA 2.058 58.119 56.100 -0.064 0.000 0.943 388 R CB 0.042 30.311 30.300 -0.051 0.000 0.850 388 R HN 0.566 nan 8.270 nan 0.000 0.433 389 D N -0.142 120.236 120.400 -0.037 0.000 2.289 389 D HA -0.055 4.596 4.640 0.019 0.000 0.207 389 D C 0.584 176.869 176.300 -0.025 0.000 0.966 389 D CA 0.236 54.220 54.000 -0.027 0.000 0.868 389 D CB -0.162 40.624 40.800 -0.023 0.000 0.943 389 D HN 0.152 nan 8.370 nan 0.000 0.514 390 R N 0.360 120.841 120.500 -0.031 0.000 2.697 390 R HA 0.262 4.613 4.340 0.019 0.000 0.265 390 R C 0.359 176.643 176.300 -0.027 0.000 1.009 390 R CA 0.528 56.611 56.100 -0.028 0.000 1.099 390 R CB 0.369 30.649 30.300 -0.033 0.000 0.965 390 R HN 0.075 nan 8.270 nan 0.000 0.428 391 G N 1.461 110.247 108.800 -0.022 0.000 2.725 391 G HA2 0.195 4.167 3.960 0.019 0.000 0.288 391 G HA3 0.195 4.167 3.960 0.019 0.000 0.288 391 G C -1.362 173.525 174.900 -0.022 0.000 1.399 391 G CA -1.061 44.026 45.100 -0.022 0.000 0.859 391 G HN 0.716 nan 8.290 nan 0.000 0.479 392 N N -0.666 118.020 118.700 -0.023 0.000 1.368 392 N HA -0.118 4.634 4.740 0.019 0.000 0.392 392 N C 0.354 175.849 175.510 -0.025 0.000 1.170 392 N CA 0.431 53.466 53.050 -0.025 0.000 0.768 392 N CB 0.058 38.532 38.487 -0.023 0.000 0.970 392 N HN 0.393 nan 8.380 nan 0.000 0.550 393 V N 2.188 122.085 119.914 -0.028 0.000 2.863 393 V HA 0.330 4.461 4.120 0.019 0.000 0.307 393 V C 0.667 176.741 176.094 -0.034 0.000 1.061 393 V CA -0.460 61.823 62.300 -0.029 0.000 1.024 393 V CB 1.683 33.489 31.823 -0.028 0.000 1.049 393 V HN 0.488 nan 8.190 nan 0.000 0.471 394 E N 0.827 121.003 120.200 -0.039 0.000 2.299 394 E HA 0.469 4.831 4.350 0.019 0.000 0.265 394 E C -0.812 175.752 176.600 -0.059 0.000 0.911 394 E CA -0.843 55.530 56.400 -0.045 0.000 0.789 394 E CB 2.287 31.961 29.700 -0.043 0.000 1.246 394 E HN 0.345 nan 8.360 nan 0.000 0.427 395 V N 0.960 120.837 119.914 -0.061 0.000 3.083 395 V HA 0.091 4.223 4.120 0.019 0.000 0.303 395 V C 1.595 177.627 176.094 -0.103 0.000 1.151 395 V CA 1.993 64.247 62.300 -0.076 0.000 1.275 395 V CB 0.180 31.963 31.823 -0.067 0.000 0.950 395 V HN 1.065 nan 8.190 nan 0.000 0.506 396 G N 2.490 111.206 108.800 -0.139 0.000 2.234 396 G HA2 -0.233 3.738 3.960 0.019 0.000 0.260 396 G HA3 -0.233 3.738 3.960 0.019 0.000 0.260 396 G C 0.125 174.852 174.900 -0.287 0.000 0.987 396 G CA 0.353 45.327 45.100 -0.210 0.000 0.625 396 G HN 0.718 nan 8.290 nan 0.000 0.532 397 E N -0.705 119.379 120.200 -0.194 0.000 2.373 397 E HA 0.341 4.703 4.350 0.019 0.000 0.263 397 E C -0.243 176.271 176.600 -0.142 0.000 1.073 397 E CA -0.747 55.557 56.400 -0.160 0.000 0.894 397 E CB 0.498 30.163 29.700 -0.059 0.000 1.008 397 E HN 0.387 nan 8.360 nan 0.000 0.420 398 W N 2.107 123.393 121.300 -0.024 0.000 2.311 398 W HA 0.321 4.993 4.660 0.020 0.000 0.310 398 W C -0.266 176.236 176.519 -0.029 0.000 1.274 398 W CA -0.374 56.956 57.345 -0.024 0.000 1.215 398 W CB 0.771 30.218 29.460 -0.021 0.000 1.227 398 W HN 0.133 nan 8.180 nan 0.000 0.523 399 V N 4.312 124.382 119.914 0.261 0.000 2.962 399 V HA 0.325 4.456 4.120 0.019 0.000 0.313 399 V C -0.525 175.625 176.094 0.093 0.000 1.099 399 V CA -0.966 61.405 62.300 0.119 0.000 0.971 399 V CB 2.121 33.979 31.823 0.059 0.000 1.028 399 V HN 0.281 nan 8.190 nan 0.000 0.430 400 E N 2.791 123.013 120.200 0.037 0.000 2.259 400 E HA 0.458 4.820 4.350 0.019 0.000 0.281 400 E C -1.123 175.494 176.600 0.028 0.000 1.027 400 E CA 0.004 56.416 56.400 0.019 0.000 0.838 400 E CB 1.750 31.442 29.700 -0.014 0.000 1.066 400 E HN 0.383 nan 8.360 nan 0.000 0.401 401 V N 3.446 123.387 119.914 0.044 0.000 2.525 401 V HA 0.161 4.292 4.120 0.019 0.000 0.299 401 V C -0.300 175.844 176.094 0.084 0.000 1.034 401 V CA -0.624 61.710 62.300 0.057 0.000 0.863 401 V CB 1.988 33.831 31.823 0.033 0.000 0.999 401 V HN 0.557 nan 8.190 nan 0.000 0.423 402 E N 7.016 127.307 120.200 0.151 0.000 2.102 402 E HA 0.434 4.795 4.350 0.019 0.000 0.263 402 E C -2.658 174.055 176.600 0.188 0.000 0.894 402 E CA -2.023 54.502 56.400 0.208 0.000 0.746 402 E CB 2.183 32.082 29.700 0.330 0.000 1.129 402 E HN 0.389 nan 8.360 nan 0.000 0.416 403 P HA 0.011 nan 4.420 nan 0.000 0.270 403 P C -0.566 176.869 177.300 0.225 0.000 1.223 403 P CA -0.052 63.077 63.100 0.049 0.000 0.785 403 P CB 0.296 32.033 31.700 0.062 0.000 0.923 404 F N 1.210 121.212 119.950 0.087 0.000 2.506 404 F HA 0.109 4.647 4.527 0.019 0.000 0.351 404 F C 1.682 177.590 175.800 0.179 0.000 1.136 404 F CA -0.676 57.418 58.000 0.156 0.000 1.298 404 F CB -0.443 38.672 39.000 0.192 0.000 1.145 404 F HN 0.391 nan 8.300 nan 0.000 0.593 405 N N 0.768 119.707 118.700 0.398 0.000 2.514 405 N HA 0.457 5.208 4.740 0.019 0.000 0.299 405 N C 0.691 176.276 175.510 0.125 0.000 1.292 405 N CA -0.243 52.929 53.050 0.204 0.000 0.963 405 N CB 0.658 39.214 38.487 0.116 0.000 1.124 405 N HN 0.467 nan 8.380 nan 0.000 0.580 406 A N -0.011 122.848 122.820 0.064 0.000 2.070 406 A HA -0.053 4.278 4.320 0.019 0.000 0.220 406 A C 2.265 179.848 177.584 -0.002 0.000 1.159 406 A CA 0.779 52.845 52.037 0.048 0.000 0.656 406 A CB -1.025 17.999 19.000 0.041 0.000 0.800 406 A HN 0.612 nan 8.150 nan 0.000 0.453 407 L N -2.191 118.965 121.223 -0.112 0.000 2.189 407 L HA -0.168 4.183 4.340 0.019 0.000 0.214 407 L C 1.391 178.134 176.870 -0.210 0.000 1.097 407 L CA 1.304 55.992 54.840 -0.253 0.000 0.764 407 L CB -0.432 41.342 42.059 -0.476 0.000 0.900 407 L HN 0.555 nan 8.230 nan 0.000 0.436 408 F N -1.167 118.805 119.950 0.037 0.000 2.772 408 F HA 0.474 5.014 4.527 0.022 0.000 0.316 408 F C 0.996 176.844 175.800 0.080 0.000 1.114 408 F CA -0.143 57.842 58.000 -0.025 0.000 1.191 408 F CB 0.954 39.778 39.000 -0.294 0.000 1.065 408 F HN 0.057 nan 8.300 nan 0.000 0.534 409 G N 0.000 108.938 108.800 0.231 0.000 5.446 409 G HA2 0.000 3.972 3.960 0.019 0.000 0.244 409 G HA3 0.000 3.972 3.960 0.019 0.000 0.244 409 G CA 0.000 45.213 45.100 0.188 0.000 0.502 409 G HN 0.000 nan 8.290 nan 0.000 0.925