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 3q08_1_A DATA FIRST_RESID 8 DATA SEQUENCE KIERGTILTQ PGVFGVFTMF KLRPDWNKVP VAERKGAAEE VKKLIEKHKD DATA SEQUENCE NVLVDLYLTR GLETNSDFFF RINAYDLAKA QTFMREFRST TVGKNADVFE DATA SEQUENCE TLVGVTKPLN YISKDKSPGL NAGLSSATYS GPAPRYVIVI PVKKNAEWWN DATA SEQUENCE MSPEERLKEM EVHTTPTLAY LVNVKRKLYH STGLDDTDFI TYFETDDLTA DATA SEQUENCE FNNLMLSLAQ VKENKFHVRW GSPTTLGTIH SPEDVIKALA D 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.659 176.600 0.099 0.000 0.988 8 K CA 0.000 56.321 56.287 0.056 0.000 0.838 8 K CB 0.000 32.518 32.500 0.030 0.000 1.064 9 I N 3.467 124.094 120.570 0.096 0.000 2.466 9 I HA 0.198 4.368 4.170 0.001 0.000 0.279 9 I C -0.505 175.648 176.117 0.059 0.000 1.033 9 I CA -0.458 60.912 61.300 0.116 0.000 1.123 9 I CB 1.624 39.680 38.000 0.094 0.000 1.237 9 I HN 0.379 nan 8.210 nan 0.000 0.460 10 E N 5.387 125.625 120.200 0.063 0.000 2.227 10 E HA 0.239 4.590 4.350 0.001 0.000 0.282 10 E C 0.837 177.449 176.600 0.020 0.000 1.015 10 E CA -0.460 55.960 56.400 0.033 0.000 0.823 10 E CB 2.141 31.860 29.700 0.032 0.000 1.081 10 E HN 0.479 nan 8.360 nan 0.000 0.396 11 R N 3.060 123.559 120.500 -0.002 0.000 2.112 11 R HA -0.211 4.130 4.340 0.001 0.000 0.242 11 R C 1.879 178.174 176.300 -0.009 0.000 1.137 11 R CA 2.301 58.390 56.100 -0.018 0.000 0.944 11 R CB -0.544 29.742 30.300 -0.024 0.000 0.857 11 R HN 0.699 nan 8.270 nan 0.000 0.435 12 G N -1.191 107.610 108.800 0.002 0.000 2.443 12 G HA2 -0.192 3.768 3.960 0.001 0.000 0.219 12 G HA3 -0.192 3.768 3.960 0.001 0.000 0.219 12 G C 1.242 176.152 174.900 0.017 0.000 1.131 12 G CA 1.111 46.215 45.100 0.007 0.000 0.775 12 G HN 0.394 nan 8.290 nan 0.000 0.547 13 T N 0.809 115.381 114.554 0.031 0.000 2.668 13 T HA -0.017 4.333 4.350 0.001 0.000 0.258 13 T C 2.257 176.995 174.700 0.063 0.000 1.051 13 T CA 0.837 62.970 62.100 0.055 0.000 1.155 13 T CB -0.182 68.735 68.868 0.081 0.000 0.864 13 T HN 0.192 nan 8.240 nan 0.000 0.413 14 I N 0.788 121.390 120.570 0.054 0.000 2.361 14 I HA -0.077 4.094 4.170 0.001 0.000 0.251 14 I C 1.644 177.733 176.117 -0.046 0.000 1.133 14 I CA 1.171 62.467 61.300 -0.007 0.000 1.413 14 I CB -0.020 37.881 38.000 -0.165 0.000 1.073 14 I HN 0.224 nan 8.210 nan 0.000 0.424 15 L N -0.304 120.897 121.223 -0.036 0.000 2.551 15 L HA -0.098 4.242 4.340 0.001 0.000 0.228 15 L C 1.897 178.743 176.870 -0.040 0.000 1.153 15 L CA 0.684 55.497 54.840 -0.045 0.000 0.851 15 L CB -0.439 41.596 42.059 -0.039 0.000 0.959 15 L HN 0.165 nan 8.230 nan 0.000 0.451 16 T N -1.902 112.645 114.554 -0.013 0.000 2.990 16 T HA 0.103 4.453 4.350 0.001 0.000 0.250 16 T C 0.761 175.463 174.700 0.003 0.000 1.041 16 T CA 0.090 62.188 62.100 -0.003 0.000 1.010 16 T CB 0.370 69.246 68.868 0.013 0.000 1.003 16 T HN 0.223 nan 8.240 nan 0.000 0.499 17 Q N 1.806 121.617 119.800 0.019 0.000 2.214 17 Q HA 0.361 4.702 4.340 0.001 0.000 0.251 17 Q C -2.473 173.536 176.000 0.016 0.000 0.936 17 Q CA -2.268 53.560 55.803 0.041 0.000 0.894 17 Q CB 1.434 30.241 28.738 0.115 0.000 1.252 17 Q HN 0.183 nan 8.270 nan 0.000 0.448 18 P HA 0.118 nan 4.420 nan 0.000 0.278 18 P C -0.001 177.292 177.300 -0.011 0.000 1.258 18 P CA 0.085 63.176 63.100 -0.016 0.000 0.811 18 P CB 0.765 32.452 31.700 -0.022 0.000 1.063 19 G N -0.702 108.053 108.800 -0.074 0.000 2.143 19 G HA2 -0.172 3.789 3.960 0.001 0.000 0.248 19 G HA3 -0.172 3.789 3.960 0.001 0.000 0.248 19 G C -0.160 174.622 174.900 -0.197 0.000 0.991 19 G CA -0.088 44.931 45.100 -0.135 0.000 0.689 19 G HN 0.508 nan 8.290 nan 0.000 0.522 20 V N 1.090 120.909 119.914 -0.158 0.000 2.407 20 V HA 0.604 4.724 4.120 0.001 0.000 0.278 20 V C 0.436 176.442 176.094 -0.147 0.000 1.037 20 V CA -0.714 61.502 62.300 -0.141 0.000 0.900 20 V CB 0.925 32.685 31.823 -0.104 0.000 0.983 20 V HN 0.213 nan 8.190 nan 0.000 0.459 21 F N 2.900 122.886 119.950 0.060 0.000 2.427 21 F HA 0.554 5.082 4.527 0.001 0.000 0.352 21 F C 1.092 176.895 175.800 0.004 0.000 1.100 21 F CA -0.033 58.009 58.000 0.070 0.000 1.191 21 F CB 0.946 39.962 39.000 0.027 0.000 1.128 21 F HN 0.532 nan 8.300 nan 0.000 0.533 22 G N 2.358 111.232 108.800 0.122 0.000 2.343 22 G HA2 0.541 4.501 3.960 0.001 0.000 0.319 22 G HA3 0.541 4.501 3.960 0.001 0.000 0.319 22 G C -1.474 173.304 174.900 -0.203 0.000 1.126 22 G CA -0.536 44.351 45.100 -0.355 0.000 0.889 22 G HN 0.484 nan 8.290 nan 0.000 0.457 23 V N 3.363 123.089 119.914 -0.313 0.000 2.357 23 V HA 0.317 4.437 4.120 0.001 0.000 0.281 23 V C -0.850 175.113 176.094 -0.218 0.000 1.015 23 V CA -0.694 61.521 62.300 -0.141 0.000 0.827 23 V CB 0.430 32.218 31.823 -0.058 0.000 1.018 23 V HN 0.604 nan 8.190 nan 0.000 0.432 24 F N 2.543 122.484 119.950 -0.017 0.000 2.420 24 F HA 0.579 5.107 4.527 0.001 0.000 0.352 24 F C 0.846 176.696 175.800 0.083 0.000 1.108 24 F CA -0.158 57.886 58.000 0.074 0.000 1.162 24 F CB 1.626 40.619 39.000 -0.012 0.000 1.118 24 F HN 0.346 nan 8.300 nan 0.000 0.510 25 T N 3.706 118.465 114.554 0.341 0.000 2.985 25 T HA 0.368 4.719 4.350 0.001 0.000 0.315 25 T C -0.413 174.431 174.700 0.239 0.000 1.001 25 T CA -0.756 61.456 62.100 0.187 0.000 1.016 25 T CB 0.746 69.715 68.868 0.168 0.000 0.993 25 T HN 0.195 nan 8.240 nan 0.000 0.454 26 M N 3.670 123.302 119.600 0.053 0.000 2.105 26 M HA 0.484 4.965 4.480 0.001 0.000 0.350 26 M C -0.773 175.422 176.300 -0.174 0.000 1.308 26 M CA -0.545 54.778 55.300 0.038 0.000 1.108 26 M CB -0.531 32.055 32.600 -0.023 0.000 1.622 26 M HN 0.469 nan 8.290 nan 0.000 0.468 27 F N 2.308 122.092 119.950 -0.277 0.000 2.458 27 F HA 0.560 5.088 4.527 0.001 0.000 0.330 27 F C 0.410 175.991 175.800 -0.366 0.000 1.082 27 F CA -0.592 57.183 58.000 -0.375 0.000 0.995 27 F CB 1.363 39.843 39.000 -0.867 0.000 1.170 27 F HN 0.337 nan 8.300 nan 0.000 0.478 28 K N 4.546 124.997 120.400 0.085 0.000 2.450 28 K HA 0.481 4.802 4.320 0.001 0.000 0.257 28 K C -1.245 175.424 176.600 0.114 0.000 0.953 28 K CA -0.552 55.729 56.287 -0.009 0.000 0.844 28 K CB 0.976 33.292 32.500 -0.307 0.000 1.103 28 K HN 0.645 nan 8.250 nan 0.000 0.429 29 L N 4.470 125.757 121.223 0.107 0.000 2.453 29 L HA 0.194 4.535 4.340 0.001 0.000 0.272 29 L C 0.928 177.867 176.870 0.115 0.000 1.182 29 L CA 0.007 54.892 54.840 0.076 0.000 0.858 29 L CB 0.328 42.358 42.059 -0.050 0.000 1.120 29 L HN 0.537 nan 8.230 nan 0.000 0.474 30 R N 3.360 123.948 120.500 0.146 0.000 2.577 30 R HA 0.180 4.521 4.340 0.001 0.000 0.269 30 R C -1.477 174.937 176.300 0.191 0.000 1.084 30 R CA -1.553 54.643 56.100 0.161 0.000 1.163 30 R CB 0.230 30.623 30.300 0.155 0.000 1.100 30 R HN 0.357 nan 8.270 nan 0.000 0.547 31 P HA -0.173 nan 4.420 nan 0.000 0.215 31 P C 0.246 177.649 177.300 0.172 0.000 1.153 31 P CA 1.292 64.482 63.100 0.149 0.000 0.853 31 P CB 0.037 31.798 31.700 0.102 0.000 0.788 32 D N -1.577 118.919 120.400 0.159 0.000 2.403 32 D HA -0.191 4.450 4.640 0.001 0.000 0.227 32 D C 1.584 177.999 176.300 0.192 0.000 0.995 32 D CA 0.274 54.356 54.000 0.137 0.000 0.928 32 D CB -1.171 39.691 40.800 0.104 0.000 0.887 32 D HN 0.423 nan 8.370 nan 0.000 0.529 33 W N 1.875 123.200 121.300 0.041 0.000 2.519 33 W HA -0.037 4.624 4.660 0.001 0.000 0.266 33 W C 0.416 176.951 176.519 0.026 0.000 1.253 33 W CA 0.223 57.590 57.345 0.036 0.000 1.274 33 W CB 0.026 29.519 29.460 0.056 0.000 1.114 33 W HN -0.118 nan 8.180 nan 0.000 0.596 34 N N 1.044 119.745 118.700 0.002 0.000 2.521 34 N HA -0.057 4.684 4.740 0.001 0.000 0.188 34 N C 1.015 176.435 175.510 -0.151 0.000 1.146 34 N CA 0.865 53.830 53.050 -0.141 0.000 0.893 34 N CB -0.082 38.395 38.487 -0.017 0.000 0.975 34 N HN 0.350 nan 8.380 nan 0.000 0.451 35 K N -0.120 120.211 120.400 -0.113 0.000 2.380 35 K HA 0.194 4.515 4.320 0.001 0.000 0.198 35 K C -0.033 176.500 176.600 -0.113 0.000 1.070 35 K CA -0.059 56.176 56.287 -0.087 0.000 1.040 35 K CB 1.214 33.698 32.500 -0.026 0.000 0.903 35 K HN -0.128 nan 8.250 nan 0.000 0.549 36 V N 4.660 124.475 119.914 -0.164 0.000 2.540 36 V HA -0.001 4.119 4.120 0.001 0.000 0.297 36 V C -2.286 173.652 176.094 -0.260 0.000 1.024 36 V CA -1.010 61.172 62.300 -0.196 0.000 1.105 36 V CB 0.139 31.796 31.823 -0.276 0.000 0.938 36 V HN 0.068 nan 8.190 nan 0.000 0.482 37 P HA 0.033 nan 4.420 nan 0.000 0.267 37 P C -0.166 177.021 177.300 -0.188 0.000 1.205 37 P CA -0.039 62.968 63.100 -0.155 0.000 0.765 37 P CB 0.548 32.190 31.700 -0.097 0.000 0.828 38 V N 3.582 123.387 119.914 -0.181 0.000 2.536 38 V HA 0.121 4.241 4.120 0.001 0.000 0.287 38 V C 0.961 176.992 176.094 -0.106 0.000 0.979 38 V CA 2.127 64.336 62.300 -0.152 0.000 1.161 38 V CB -1.226 30.529 31.823 -0.114 0.000 0.915 38 V HN 0.900 nan 8.190 nan 0.000 0.467 39 A N 3.957 126.719 122.820 -0.097 0.000 3.421 39 A HA -0.107 4.214 4.320 0.001 0.000 0.196 39 A C 1.575 179.126 177.584 -0.055 0.000 1.140 39 A CA 0.700 52.700 52.037 -0.062 0.000 1.631 39 A CB -1.349 17.618 19.000 -0.054 0.000 0.757 39 A HN 0.756 nan 8.150 nan 0.000 0.468 40 E N 0.314 120.469 120.200 -0.074 0.000 2.046 40 E HA -0.054 4.296 4.350 0.001 0.000 0.190 40 E C 2.092 178.664 176.600 -0.047 0.000 0.982 40 E CA 1.104 57.472 56.400 -0.054 0.000 0.800 40 E CB -0.060 29.603 29.700 -0.061 0.000 0.756 40 E HN 0.585 nan 8.360 nan 0.000 0.449 41 R N 0.234 120.639 120.500 -0.159 0.000 2.091 41 R HA -0.090 4.250 4.340 0.001 0.000 0.238 41 R C 2.244 178.554 176.300 0.017 0.000 1.136 41 R CA 1.493 57.479 56.100 -0.191 0.000 0.959 41 R CB 0.053 30.042 30.300 -0.517 0.000 0.856 41 R HN 0.002 nan 8.270 nan 0.000 0.437 42 K N -0.877 119.508 120.400 -0.026 0.000 2.296 42 K HA 0.009 4.329 4.320 0.001 0.000 0.200 42 K C 1.719 178.329 176.600 0.016 0.000 1.048 42 K CA 1.129 57.417 56.287 0.001 0.000 0.966 42 K CB 0.188 32.675 32.500 -0.022 0.000 0.754 42 K HN 0.280 nan 8.250 nan 0.000 0.466 43 G N 0.555 109.366 108.800 0.017 0.000 2.985 43 G HA2 0.070 4.031 3.960 0.001 0.000 0.209 43 G HA3 0.070 4.031 3.960 0.001 0.000 0.209 43 G C 1.435 176.361 174.900 0.044 0.000 1.165 43 G CA 0.499 45.613 45.100 0.022 0.000 0.776 43 G HN 0.240 nan 8.290 nan 0.000 0.541 44 A N 1.022 123.893 122.820 0.084 0.000 1.972 44 A HA 0.289 4.610 4.320 0.001 0.000 0.219 44 A C 2.688 180.308 177.584 0.060 0.000 1.169 44 A CA 1.968 54.068 52.037 0.104 0.000 0.635 44 A CB -0.411 18.724 19.000 0.226 0.000 0.810 44 A HN 0.580 nan 8.150 nan 0.000 0.446 45 A N -0.388 122.460 122.820 0.045 0.000 1.897 45 A HA -0.064 4.257 4.320 0.001 0.000 0.215 45 A C 1.942 179.541 177.584 0.025 0.000 1.181 45 A CA 1.866 53.915 52.037 0.019 0.000 0.620 45 A CB -0.401 18.599 19.000 0.000 0.000 0.821 45 A HN 0.492 nan 8.150 nan 0.000 0.443 46 E N 0.199 120.414 120.200 0.024 0.000 2.153 46 E HA -0.174 4.177 4.350 0.001 0.000 0.194 46 E C 1.886 178.508 176.600 0.037 0.000 0.988 46 E CA 1.417 57.832 56.400 0.025 0.000 0.811 46 E CB -0.206 29.504 29.700 0.017 0.000 0.746 46 E HN 0.687 nan 8.360 nan 0.000 0.466 47 E N -0.628 119.595 120.200 0.038 0.000 2.077 47 E HA -0.162 4.189 4.350 0.001 0.000 0.193 47 E C 1.939 178.580 176.600 0.069 0.000 0.989 47 E CA 1.374 57.797 56.400 0.039 0.000 0.800 47 E CB 0.114 29.828 29.700 0.023 0.000 0.746 47 E HN 0.184 nan 8.360 nan 0.000 0.452 48 V N 1.247 121.219 119.914 0.097 0.000 2.307 48 V HA -0.229 3.892 4.120 0.001 0.000 0.245 48 V C 2.452 178.639 176.094 0.156 0.000 1.045 48 V CA 1.689 64.091 62.300 0.170 0.000 1.024 48 V CB -0.422 31.520 31.823 0.199 0.000 0.651 48 V HN 0.226 nan 8.190 nan 0.000 0.449 49 K N -0.127 120.331 120.400 0.097 0.000 2.113 49 K HA -0.233 4.088 4.320 0.001 0.000 0.208 49 K C 2.249 178.901 176.600 0.087 0.000 1.047 49 K CA 1.516 57.849 56.287 0.077 0.000 0.928 49 K CB -0.086 32.438 32.500 0.041 0.000 0.716 49 K HN 0.327 nan 8.250 nan 0.000 0.446 50 K N 0.329 120.778 120.400 0.081 0.000 2.228 50 K HA -0.095 4.226 4.320 0.001 0.000 0.202 50 K C 2.054 178.716 176.600 0.105 0.000 1.051 50 K CA 0.417 56.746 56.287 0.071 0.000 0.960 50 K CB -0.009 32.518 32.500 0.045 0.000 0.743 50 K HN 0.086 nan 8.250 nan 0.000 0.458 51 L N 1.485 122.800 121.223 0.152 0.000 2.056 51 L HA -0.091 4.250 4.340 0.001 0.000 0.207 51 L C 1.923 179.044 176.870 0.419 0.000 1.078 51 L CA 1.345 56.333 54.840 0.247 0.000 0.749 51 L CB -0.186 41.982 42.059 0.181 0.000 0.901 51 L HN 0.050 nan 8.230 nan 0.000 0.433 52 I N -0.532 120.248 120.570 0.351 0.000 2.179 52 I HA -0.303 3.868 4.170 0.001 0.000 0.242 52 I C 2.330 178.545 176.117 0.164 0.000 1.088 52 I CA 1.545 63.007 61.300 0.270 0.000 1.357 52 I CB -0.475 37.615 38.000 0.150 0.000 1.051 52 I HN 0.309 nan 8.210 nan 0.000 0.409 53 E N 0.835 121.103 120.200 0.113 0.000 2.110 53 E HA -0.276 4.075 4.350 0.001 0.000 0.193 53 E C 2.161 178.792 176.600 0.052 0.000 0.988 53 E CA 1.105 57.542 56.400 0.063 0.000 0.804 53 E CB -0.151 29.574 29.700 0.040 0.000 0.745 53 E HN 0.375 nan 8.360 nan 0.000 0.458 54 K N 0.662 121.097 120.400 0.057 0.000 2.063 54 K HA -0.174 4.146 4.320 0.001 0.000 0.208 54 K C 0.901 177.423 176.600 -0.130 0.000 1.048 54 K CA 1.416 57.670 56.287 -0.054 0.000 0.928 54 K CB -0.058 32.385 32.500 -0.095 0.000 0.713 54 K HN 0.232 nan 8.250 nan 0.000 0.442 55 H N 0.053 119.197 119.070 0.124 0.000 2.537 55 H HA 0.173 4.730 4.556 0.001 0.000 0.295 55 H C 0.975 176.318 175.328 0.024 0.000 1.054 55 H CA -0.117 55.993 56.048 0.104 0.000 1.156 55 H CB 0.552 30.444 29.762 0.217 0.000 1.468 55 H HN 0.161 nan 8.280 nan 0.000 0.551 56 K N 0.304 120.753 120.400 0.082 0.000 2.127 56 K HA -0.216 4.104 4.320 0.001 0.000 0.212 56 K C 0.547 177.169 176.600 0.037 0.000 1.050 56 K CA 1.897 58.207 56.287 0.038 0.000 0.929 56 K CB 0.100 32.614 32.500 0.024 0.000 0.715 56 K HN 0.357 nan 8.250 nan 0.000 0.457 57 D N -1.103 119.328 120.400 0.052 0.000 2.395 57 D HA 0.060 4.701 4.640 0.001 0.000 0.213 57 D C 0.693 177.045 176.300 0.086 0.000 1.110 57 D CA 0.181 54.217 54.000 0.060 0.000 0.835 57 D CB 0.357 41.185 40.800 0.047 0.000 0.965 57 D HN 0.176 nan 8.370 nan 0.000 0.505 58 N N -0.265 118.494 118.700 0.097 0.000 2.516 58 N HA 0.038 4.778 4.740 0.001 0.000 0.197 58 N C 0.643 176.179 175.510 0.044 0.000 1.064 58 N CA 0.460 53.578 53.050 0.113 0.000 0.866 58 N CB 1.704 40.310 38.487 0.198 0.000 1.255 58 N HN 0.069 nan 8.380 nan 0.000 0.447 59 V N -1.189 118.707 119.914 -0.030 0.000 3.159 59 V HA 0.624 4.745 4.120 0.001 0.000 0.308 59 V C -1.047 174.927 176.094 -0.200 0.000 1.190 59 V CA -1.241 60.961 62.300 -0.162 0.000 1.037 59 V CB 2.478 34.119 31.823 -0.303 0.000 1.060 59 V HN -0.073 nan 8.190 nan 0.000 0.437 60 L N 2.290 123.374 121.223 -0.232 0.000 2.307 60 L HA 0.850 5.191 4.340 0.001 0.000 0.284 60 L C -0.658 176.047 176.870 -0.276 0.000 1.023 60 L CA -0.163 54.551 54.840 -0.210 0.000 0.810 60 L CB 1.677 43.640 42.059 -0.159 0.000 1.231 60 L HN 0.689 nan 8.230 nan 0.000 0.423 61 V N 4.128 123.884 119.914 -0.263 0.000 2.459 61 V HA 0.569 4.690 4.120 0.001 0.000 0.295 61 V C -0.817 175.194 176.094 -0.139 0.000 1.029 61 V CA -0.666 61.479 62.300 -0.259 0.000 0.874 61 V CB 1.739 33.357 31.823 -0.343 0.000 0.985 61 V HN 0.708 nan 8.190 nan 0.000 0.438 62 D N 3.165 123.510 120.400 -0.091 0.000 2.619 62 D HA 0.661 5.301 4.640 0.001 0.000 0.241 62 D C -1.282 174.809 176.300 -0.348 0.000 1.087 62 D CA -0.327 53.538 54.000 -0.226 0.000 0.851 62 D CB 2.956 43.683 40.800 -0.123 0.000 1.474 62 D HN 0.349 nan 8.370 nan 0.000 0.478 63 L N 2.497 123.293 121.223 -0.711 0.000 2.436 63 L HA 0.459 4.800 4.340 0.001 0.000 0.268 63 L C -2.007 174.311 176.870 -0.921 0.000 0.974 63 L CA -0.507 53.857 54.840 -0.794 0.000 0.826 63 L CB 1.467 43.105 42.059 -0.702 0.000 1.291 63 L HN 0.277 nan 8.230 nan 0.000 0.406 64 Y N 4.402 124.364 120.300 -0.563 0.000 2.446 64 Y HA 0.623 5.173 4.550 0.001 0.000 0.345 64 Y C -0.547 175.229 175.900 -0.206 0.000 0.984 64 Y CA -0.984 56.843 58.100 -0.455 0.000 1.058 64 Y CB 1.946 39.902 38.460 -0.839 0.000 1.220 64 Y HN 0.528 nan 8.280 nan 0.000 0.455 65 L N 2.667 123.970 121.223 0.133 0.000 2.305 65 L HA 0.421 4.762 4.340 0.001 0.000 0.281 65 L C 0.761 177.763 176.870 0.220 0.000 1.085 65 L CA 0.513 55.466 54.840 0.188 0.000 0.813 65 L CB 0.875 43.076 42.059 0.238 0.000 1.157 65 L HN 0.923 nan 8.230 nan 0.000 0.436 66 T N 0.605 115.298 114.554 0.232 0.000 2.969 66 T HA 0.202 4.552 4.350 0.001 0.000 0.258 66 T C 0.936 175.723 174.700 0.146 0.000 0.962 66 T CA -0.368 61.860 62.100 0.214 0.000 0.903 66 T CB -0.202 68.823 68.868 0.260 0.000 1.177 66 T HN 0.476 nan 8.240 nan 0.000 0.511 67 R N 1.488 122.076 120.500 0.147 0.000 2.494 67 R HA 0.328 4.668 4.340 0.001 0.000 0.291 67 R C 1.526 177.881 176.300 0.092 0.000 0.953 67 R CA 1.770 57.936 56.100 0.111 0.000 1.098 67 R CB -0.566 29.808 30.300 0.123 0.000 0.911 67 R HN 0.616 nan 8.270 nan 0.000 0.407 68 G N 3.029 111.870 108.800 0.068 0.000 2.217 68 G HA2 -0.268 3.692 3.960 0.001 0.000 0.246 68 G HA3 -0.268 3.692 3.960 0.001 0.000 0.246 68 G C 0.440 175.373 174.900 0.055 0.000 0.990 68 G CA 0.251 45.387 45.100 0.059 0.000 0.627 68 G HN 0.567 nan 8.290 nan 0.000 0.522 69 L N -0.566 120.694 121.223 0.062 0.000 2.781 69 L HA 0.418 4.759 4.340 0.001 0.000 0.245 69 L C 0.135 177.020 176.870 0.025 0.000 1.118 69 L CA 0.196 55.066 54.840 0.049 0.000 0.918 69 L CB 0.512 42.617 42.059 0.076 0.000 1.246 69 L HN 0.044 nan 8.230 nan 0.000 0.526 70 E N -0.548 119.665 120.200 0.023 0.000 2.275 70 E HA 0.253 4.604 4.350 0.001 0.000 0.270 70 E C 0.184 176.763 176.600 -0.035 0.000 0.882 70 E CA -0.123 56.273 56.400 -0.007 0.000 0.758 70 E CB 2.150 31.850 29.700 0.001 0.000 1.195 70 E HN -0.137 nan 8.360 nan 0.000 0.419 71 T N 1.294 115.817 114.554 -0.052 0.000 2.746 71 T HA -0.122 4.229 4.350 0.001 0.000 0.267 71 T C 0.829 175.430 174.700 -0.166 0.000 1.039 71 T CA 1.349 63.402 62.100 -0.078 0.000 1.142 71 T CB -0.030 68.803 68.868 -0.058 0.000 0.866 71 T HN 0.344 nan 8.240 nan 0.000 0.444 72 N N 1.257 119.841 118.700 -0.193 0.000 2.389 72 N HA 0.262 5.003 4.740 0.001 0.000 0.260 72 N C -0.859 174.447 175.510 -0.339 0.000 1.191 72 N CA -0.353 52.459 53.050 -0.397 0.000 0.885 72 N CB 0.669 39.019 38.487 -0.228 0.000 1.162 72 N HN 0.308 nan 8.380 nan 0.000 0.512 73 S N -1.909 113.673 115.700 -0.197 0.000 2.537 73 S HA 0.327 4.797 4.470 0.001 0.000 0.271 73 S C -0.580 174.006 174.600 -0.023 0.000 1.148 73 S CA -0.877 57.254 58.200 -0.115 0.000 0.868 73 S CB 2.010 65.200 63.200 -0.017 0.000 1.115 73 S HN -0.116 nan 8.310 nan 0.000 0.461 74 D N 0.200 120.613 120.400 0.023 0.000 2.338 74 D HA 0.291 4.931 4.640 0.001 0.000 0.208 74 D C 0.236 176.721 176.300 0.309 0.000 0.997 74 D CA 1.092 55.194 54.000 0.170 0.000 0.880 74 D CB 0.278 41.219 40.800 0.235 0.000 0.980 74 D HN 0.605 nan 8.370 nan 0.000 0.509 75 F N -0.004 120.026 119.950 0.133 0.000 2.741 75 F HA 0.578 5.106 4.527 0.001 0.000 0.313 75 F C -1.816 174.150 175.800 0.277 0.000 1.153 75 F CA -1.872 56.191 58.000 0.106 0.000 0.931 75 F CB 0.862 39.818 39.000 -0.073 0.000 1.335 75 F HN -0.208 nan 8.300 nan 0.000 0.460 76 F N -0.228 119.822 119.950 0.167 0.000 2.654 76 F HA 0.825 5.352 4.527 0.001 0.000 0.308 76 F C -2.312 173.605 175.800 0.194 0.000 1.108 76 F CA -1.825 56.276 58.000 0.169 0.000 0.957 76 F CB 1.322 40.422 39.000 0.167 0.000 1.309 76 F HN 0.477 nan 8.300 nan 0.000 0.446 77 F N 2.062 122.257 119.950 0.408 0.000 2.397 77 F HA 0.609 5.137 4.527 0.001 0.000 0.331 77 F C 0.299 176.249 175.800 0.250 0.000 1.090 77 F CA -0.603 57.517 58.000 0.201 0.000 1.065 77 F CB 1.699 40.761 39.000 0.104 0.000 1.184 77 F HN 0.614 nan 8.300 nan 0.000 0.499 78 R N 4.302 124.986 120.500 0.308 0.000 2.310 78 R HA 0.520 4.861 4.340 0.001 0.000 0.324 78 R C -1.562 174.613 176.300 -0.210 0.000 0.955 78 R CA -0.458 55.550 56.100 -0.154 0.000 0.830 78 R CB 0.536 30.712 30.300 -0.208 0.000 1.154 78 R HN 0.549 nan 8.270 nan 0.000 0.458 79 I N 3.519 123.893 120.570 -0.327 0.000 2.441 79 I HA 0.327 4.498 4.170 0.001 0.000 0.295 79 I C -0.566 175.371 176.117 -0.300 0.000 0.994 79 I CA -0.978 60.147 61.300 -0.293 0.000 1.144 79 I CB 1.768 39.622 38.000 -0.243 0.000 1.314 79 I HN 0.657 nan 8.210 nan 0.000 0.445 80 N N 3.690 122.242 118.700 -0.246 0.000 2.314 80 N HA 0.812 5.552 4.740 0.001 0.000 0.304 80 N C -0.904 174.490 175.510 -0.193 0.000 1.073 80 N CA -0.449 52.489 53.050 -0.186 0.000 0.822 80 N CB 2.525 40.914 38.487 -0.164 0.000 1.280 80 N HN 0.801 nan 8.380 nan 0.000 0.489 81 A N 0.628 123.365 122.820 -0.139 0.000 2.594 81 A HA 0.412 4.733 4.320 0.001 0.000 0.295 81 A C -1.131 176.405 177.584 -0.080 0.000 1.071 81 A CA -0.541 51.425 52.037 -0.119 0.000 0.685 81 A CB 0.443 19.444 19.000 0.002 0.000 1.285 81 A HN 0.718 nan 8.150 nan 0.000 0.405 82 Y N -0.012 120.374 120.300 0.144 0.000 2.546 82 Y HA 0.199 4.750 4.550 0.001 0.000 0.287 82 Y C 0.387 176.454 175.900 0.278 0.000 1.158 82 Y CA 0.771 58.976 58.100 0.176 0.000 1.307 82 Y CB 0.534 39.051 38.460 0.095 0.000 1.036 82 Y HN 0.602 nan 8.280 nan 0.000 0.532 83 D N -0.803 119.785 120.400 0.314 0.000 2.476 83 D HA 0.146 4.787 4.640 0.001 0.000 0.251 83 D C 0.530 176.793 176.300 -0.061 0.000 1.291 83 D CA -0.322 53.759 54.000 0.136 0.000 0.939 83 D CB 1.272 42.131 40.800 0.098 0.000 1.221 83 D HN -0.025 nan 8.370 nan 0.000 0.567 84 L N 4.058 125.005 121.223 -0.460 0.000 2.081 84 L HA -0.096 4.245 4.340 0.001 0.000 0.212 84 L C 1.947 178.686 176.870 -0.217 0.000 1.080 84 L CA 2.491 57.024 54.840 -0.511 0.000 0.754 84 L CB -0.292 41.233 42.059 -0.890 0.000 0.893 84 L HN 0.518 nan 8.230 nan 0.000 0.433 85 A N -1.034 121.691 122.820 -0.157 0.000 2.019 85 A HA -0.213 4.108 4.320 0.001 0.000 0.219 85 A C 2.316 179.883 177.584 -0.028 0.000 1.164 85 A CA 1.871 53.863 52.037 -0.076 0.000 0.644 85 A CB -0.445 18.526 19.000 -0.049 0.000 0.805 85 A HN 0.556 nan 8.150 nan 0.000 0.449 86 K N -0.615 119.779 120.400 -0.010 0.000 2.137 86 K HA 0.145 4.466 4.320 0.001 0.000 0.202 86 K C 2.356 178.963 176.600 0.012 0.000 1.052 86 K CA 0.737 57.042 56.287 0.030 0.000 0.961 86 K CB -0.233 32.302 32.500 0.058 0.000 0.741 86 K HN 0.395 nan 8.250 nan 0.000 0.452 87 A N 1.869 124.676 122.820 -0.021 0.000 1.892 87 A HA -0.301 4.019 4.320 0.001 0.000 0.218 87 A C 2.195 179.784 177.584 0.008 0.000 1.188 87 A CA 1.794 53.816 52.037 -0.025 0.000 0.631 87 A CB -0.689 18.281 19.000 -0.049 0.000 0.822 87 A HN 0.366 nan 8.150 nan 0.000 0.447 88 Q N -0.884 118.906 119.800 -0.017 0.000 2.014 88 Q HA -0.206 4.134 4.340 0.001 0.000 0.207 88 Q C 2.147 178.146 176.000 -0.001 0.000 0.993 88 Q CA 2.742 58.539 55.803 -0.009 0.000 0.850 88 Q CB -0.447 28.275 28.738 -0.027 0.000 0.916 88 Q HN 0.637 nan 8.270 nan 0.000 0.417 89 T N 0.747 115.301 114.554 0.000 0.000 2.665 89 T HA -0.216 4.135 4.350 0.001 0.000 0.268 89 T C 1.359 176.013 174.700 -0.076 0.000 1.035 89 T CA 1.548 63.646 62.100 -0.004 0.000 1.151 89 T CB -0.645 68.251 68.868 0.047 0.000 0.862 89 T HN 0.406 nan 8.240 nan 0.000 0.438 90 F N 1.513 121.296 119.950 -0.278 0.000 2.126 90 F HA -0.144 4.384 4.527 0.001 0.000 0.299 90 F C 2.185 177.838 175.800 -0.245 0.000 1.096 90 F CA 1.274 58.990 58.000 -0.473 0.000 1.255 90 F CB -0.313 38.387 39.000 -0.500 0.000 0.997 90 F HN -0.017 nan 8.300 nan 0.000 0.479 91 M N -0.062 119.516 119.600 -0.036 0.000 2.175 91 M HA -0.145 4.336 4.480 0.001 0.000 0.264 91 M C 2.332 178.617 176.300 -0.024 0.000 1.063 91 M CA 1.451 56.747 55.300 -0.008 0.000 1.119 91 M CB -1.352 31.310 32.600 0.103 0.000 1.377 91 M HN 0.165 nan 8.290 nan 0.000 0.415 92 R N 0.383 120.854 120.500 -0.049 0.000 2.081 92 R HA -0.127 4.213 4.340 0.001 0.000 0.235 92 R C 1.996 178.237 176.300 -0.099 0.000 1.131 92 R CA 1.454 57.532 56.100 -0.037 0.000 0.960 92 R CB 0.048 30.332 30.300 -0.027 0.000 0.856 92 R HN 0.453 nan 8.270 nan 0.000 0.436 93 E N -0.765 119.324 120.200 -0.184 0.000 2.152 93 E HA -0.183 4.168 4.350 0.001 0.000 0.192 93 E C 1.621 178.045 176.600 -0.292 0.000 0.983 93 E CA 0.835 57.111 56.400 -0.208 0.000 0.818 93 E CB -0.113 29.487 29.700 -0.168 0.000 0.758 93 E HN 0.304 nan 8.360 nan 0.000 0.467 94 F N 2.187 121.790 119.950 -0.578 0.000 2.171 94 F HA -0.117 4.411 4.527 0.001 0.000 0.300 94 F C 1.914 177.557 175.800 -0.263 0.000 1.090 94 F CA 1.325 59.015 58.000 -0.517 0.000 1.293 94 F CB 0.101 38.665 39.000 -0.726 0.000 1.013 94 F HN -0.222 nan 8.300 nan 0.000 0.486 95 R N -0.483 119.820 120.500 -0.328 0.000 2.339 95 R HA 0.013 4.353 4.340 0.001 0.000 0.199 95 R C 1.562 177.702 176.300 -0.265 0.000 1.018 95 R CA 0.850 56.782 56.100 -0.280 0.000 1.036 95 R CB -0.417 29.917 30.300 0.057 0.000 0.899 95 R HN 0.192 nan 8.270 nan 0.000 0.473 96 S N -0.244 115.297 115.700 -0.266 0.000 2.557 96 S HA 0.050 4.520 4.470 0.001 0.000 0.223 96 S C 0.487 174.967 174.600 -0.201 0.000 0.969 96 S CA -0.004 58.088 58.200 -0.180 0.000 0.927 96 S CB 0.657 63.785 63.200 -0.120 0.000 0.806 96 S HN 0.156 nan 8.310 nan 0.000 0.489 97 T N 1.148 115.501 114.554 -0.335 0.000 2.874 97 T HA 0.175 4.525 4.350 0.001 0.000 0.281 97 T C 1.524 176.081 174.700 -0.237 0.000 0.994 97 T CA -0.121 61.799 62.100 -0.299 0.000 1.015 97 T CB 1.072 69.658 68.868 -0.471 0.000 1.028 97 T HN 0.134 nan 8.240 nan 0.000 0.523 98 T N 2.066 116.549 114.554 -0.118 0.000 2.665 98 T HA -0.132 4.218 4.350 0.001 0.000 0.268 98 T C 2.084 176.767 174.700 -0.029 0.000 1.035 98 T CA 1.721 63.815 62.100 -0.009 0.000 1.151 98 T CB -0.340 68.582 68.868 0.089 0.000 0.862 98 T HN 0.502 nan 8.240 nan 0.000 0.438 99 V N 1.516 121.324 119.914 -0.176 0.000 2.358 99 V HA -0.045 4.075 4.120 0.001 0.000 0.246 99 V C 2.933 178.769 176.094 -0.430 0.000 1.047 99 V CA 1.770 63.820 62.300 -0.417 0.000 1.035 99 V CB -1.656 29.923 31.823 -0.407 0.000 0.658 99 V HN 0.568 nan 8.190 nan 0.000 0.452 100 G N 0.209 108.601 108.800 -0.680 0.000 2.469 100 G HA2 -0.271 3.689 3.960 0.001 0.000 0.219 100 G HA3 -0.271 3.689 3.960 0.001 0.000 0.219 100 G C 1.649 176.391 174.900 -0.264 0.000 1.150 100 G CA 0.997 45.656 45.100 -0.735 0.000 0.763 100 G HN 0.511 nan 8.290 nan 0.000 0.561 101 K N 0.183 120.474 120.400 -0.182 0.000 2.211 101 K HA -0.039 4.282 4.320 0.001 0.000 0.203 101 K C 1.079 177.691 176.600 0.020 0.000 1.050 101 K CA 1.117 57.373 56.287 -0.052 0.000 0.945 101 K CB -0.053 32.431 32.500 -0.027 0.000 0.732 101 K HN 0.304 nan 8.250 nan 0.000 0.451 102 N N -0.077 118.636 118.700 0.022 0.000 2.273 102 N HA 0.140 4.880 4.740 0.001 0.000 0.231 102 N C -1.051 174.487 175.510 0.047 0.000 1.134 102 N CA -0.246 52.857 53.050 0.089 0.000 0.856 102 N CB 1.394 40.038 38.487 0.261 0.000 1.068 102 N HN 0.057 nan 8.380 nan 0.000 0.510 103 A N 0.020 122.888 122.820 0.080 0.000 2.414 103 A HA 0.530 4.851 4.320 0.001 0.000 0.306 103 A C -1.310 176.463 177.584 0.314 0.000 1.054 103 A CA -0.811 51.354 52.037 0.213 0.000 0.724 103 A CB 1.366 20.561 19.000 0.324 0.000 1.267 103 A HN -0.012 nan 8.150 nan 0.000 0.418 104 D N 0.950 121.538 120.400 0.313 0.000 2.225 104 D HA 0.444 5.085 4.640 0.001 0.000 0.249 104 D C 0.037 176.500 176.300 0.272 0.000 1.052 104 D CA -0.045 54.121 54.000 0.277 0.000 0.909 104 D CB 1.816 42.781 40.800 0.275 0.000 1.186 104 D HN 0.207 nan 8.370 nan 0.000 0.431 105 V N 2.167 122.096 119.914 0.025 0.000 2.649 105 V HA 0.117 4.238 4.120 0.001 0.000 0.292 105 V C 0.481 176.507 176.094 -0.113 0.000 1.055 105 V CA 0.109 62.257 62.300 -0.253 0.000 1.023 105 V CB 0.866 32.474 31.823 -0.358 0.000 0.992 105 V HN 0.536 nan 8.190 nan 0.000 0.480 106 F N 0.447 120.260 119.950 -0.229 0.000 2.819 106 F HA 0.387 4.915 4.527 0.001 0.000 0.325 106 F C 1.025 176.750 175.800 -0.126 0.000 1.041 106 F CA 0.103 58.023 58.000 -0.134 0.000 1.184 106 F CB 0.886 39.825 39.000 -0.101 0.000 1.019 106 F HN 0.407 nan 8.300 nan 0.000 0.590 107 E N -0.175 120.029 120.200 0.006 0.000 2.366 107 E HA 0.422 4.772 4.350 0.001 0.000 0.278 107 E C -1.286 175.275 176.600 -0.064 0.000 0.923 107 E CA -0.220 56.158 56.400 -0.036 0.000 0.761 107 E CB 2.650 32.337 29.700 -0.023 0.000 1.231 107 E HN -0.177 nan 8.360 nan 0.000 0.443 108 T N 2.281 116.809 114.554 -0.043 0.000 2.921 108 T HA 0.563 4.914 4.350 0.001 0.000 0.297 108 T C -0.421 174.292 174.700 0.023 0.000 1.013 108 T CA -0.572 61.525 62.100 -0.006 0.000 0.990 108 T CB 0.903 69.757 68.868 -0.024 0.000 1.023 108 T HN 0.214 nan 8.240 nan 0.000 0.447 109 L N 2.717 123.988 121.223 0.081 0.000 2.376 109 L HA 0.670 5.011 4.340 0.001 0.000 0.275 109 L C -0.590 176.364 176.870 0.141 0.000 0.987 109 L CA -1.082 53.811 54.840 0.089 0.000 0.828 109 L CB 1.897 43.987 42.059 0.052 0.000 1.249 109 L HN 0.365 nan 8.230 nan 0.000 0.409 110 V N 2.008 121.985 119.914 0.105 0.000 2.532 110 V HA 0.917 5.038 4.120 0.001 0.000 0.295 110 V C 0.461 176.660 176.094 0.175 0.000 1.041 110 V CA -0.228 62.148 62.300 0.128 0.000 0.926 110 V CB 1.630 33.509 31.823 0.092 0.000 0.992 110 V HN 0.916 nan 8.190 nan 0.000 0.457 111 G N 1.994 110.937 108.800 0.238 0.000 2.608 111 G HA2 0.608 4.569 3.960 0.001 0.000 0.291 111 G HA3 0.608 4.569 3.960 0.001 0.000 0.291 111 G C -2.089 173.026 174.900 0.358 0.000 1.425 111 G CA -0.473 44.804 45.100 0.296 0.000 0.787 111 G HN 0.759 nan 8.290 nan 0.000 0.484 112 V N -0.219 119.885 119.914 0.317 0.000 2.777 112 V HA 0.634 4.755 4.120 0.001 0.000 0.306 112 V C 0.161 176.357 176.094 0.170 0.000 1.112 112 V CA -0.421 61.930 62.300 0.086 0.000 0.917 112 V CB 1.949 33.635 31.823 -0.229 0.000 1.018 112 V HN 1.000 nan 8.190 nan 0.000 0.426 113 T N 6.859 121.458 114.554 0.074 0.000 2.946 113 T HA 0.298 4.649 4.350 0.001 0.000 0.311 113 T C -0.256 174.448 174.700 0.007 0.000 1.063 113 T CA 0.436 62.550 62.100 0.023 0.000 1.139 113 T CB 0.144 68.964 68.868 -0.081 0.000 0.994 113 T HN 0.712 nan 8.240 nan 0.000 0.547 114 K N 2.748 123.166 120.400 0.030 0.000 2.466 114 K HA 0.524 4.845 4.320 0.001 0.000 0.260 114 K C -2.530 174.036 176.600 -0.058 0.000 1.011 114 K CA -1.934 54.293 56.287 -0.099 0.000 0.871 114 K CB 1.068 33.365 32.500 -0.338 0.000 1.404 114 K HN 0.301 nan 8.250 nan 0.000 0.450 115 P HA 0.078 nan 4.420 nan 0.000 0.271 115 P C -0.391 176.886 177.300 -0.039 0.000 1.244 115 P CA -0.337 62.738 63.100 -0.043 0.000 0.793 115 P CB 0.367 32.040 31.700 -0.045 0.000 0.984 116 L N 1.957 123.172 121.223 -0.014 0.000 2.540 116 L HA -0.046 4.295 4.340 0.001 0.000 0.276 116 L C 1.548 178.381 176.870 -0.061 0.000 1.212 116 L CA 0.267 55.106 54.840 -0.003 0.000 0.893 116 L CB -0.153 41.919 42.059 0.022 0.000 1.138 116 L HN 0.339 nan 8.230 nan 0.000 0.491 117 N N 1.588 120.217 118.700 -0.118 0.000 2.387 117 N HA -0.040 4.701 4.740 0.001 0.000 0.176 117 N C 0.850 176.115 175.510 -0.409 0.000 1.022 117 N CA 1.119 53.959 53.050 -0.350 0.000 0.883 117 N CB 0.228 38.383 38.487 -0.553 0.000 1.019 117 N HN 0.531 nan 8.380 nan 0.000 0.435 118 Y N -0.387 119.945 120.300 0.054 0.000 2.736 118 Y HA 0.375 4.925 4.550 0.001 0.000 0.272 118 Y C 0.653 176.574 175.900 0.034 0.000 1.118 118 Y CA -0.226 57.899 58.100 0.043 0.000 1.248 118 Y CB 0.582 39.070 38.460 0.046 0.000 1.437 118 Y HN -0.153 nan 8.280 nan 0.000 0.481 119 I N 1.961 122.651 120.570 0.200 0.000 2.889 119 I HA 0.203 4.374 4.170 0.001 0.000 0.315 119 I C 0.463 176.632 176.117 0.086 0.000 1.207 119 I CA -0.266 61.112 61.300 0.129 0.000 1.202 119 I CB -1.577 36.497 38.000 0.123 0.000 1.693 119 I HN 0.075 nan 8.210 nan 0.000 0.538 120 S N 0.975 116.717 115.700 0.071 0.000 2.730 120 S HA 0.393 4.864 4.470 0.001 0.000 0.284 120 S C 1.127 175.751 174.600 0.041 0.000 1.153 120 S CA -0.600 57.627 58.200 0.046 0.000 0.995 120 S CB 2.340 65.557 63.200 0.028 0.000 1.058 120 S HN 0.359 nan 8.310 nan 0.000 0.552 121 K N 0.189 120.607 120.400 0.031 0.000 2.097 121 K HA -0.107 4.214 4.320 0.001 0.000 0.205 121 K C 1.070 177.686 176.600 0.026 0.000 1.050 121 K CA 1.809 58.112 56.287 0.028 0.000 0.938 121 K CB -0.338 32.175 32.500 0.022 0.000 0.718 121 K HN 0.620 nan 8.250 nan 0.000 0.442 122 D N 0.341 120.755 120.400 0.023 0.000 2.085 122 D HA -0.086 4.555 4.640 0.001 0.000 0.199 122 D C 1.683 178.000 176.300 0.028 0.000 0.981 122 D CA 1.274 55.287 54.000 0.021 0.000 0.834 122 D CB 0.050 40.859 40.800 0.015 0.000 0.992 122 D HN 0.176 nan 8.370 nan 0.000 0.457 123 K N -0.302 120.120 120.400 0.037 0.000 2.116 123 K HA 0.077 4.398 4.320 0.001 0.000 0.203 123 K C 0.687 177.319 176.600 0.054 0.000 1.052 123 K CA 0.524 56.840 56.287 0.049 0.000 0.952 123 K CB 0.316 32.857 32.500 0.069 0.000 0.729 123 K HN -0.147 nan 8.250 nan 0.000 0.446 124 S N 0.324 116.057 115.700 0.056 0.000 2.359 124 S HA 0.208 4.679 4.470 0.001 0.000 0.148 124 S C -2.250 172.378 174.600 0.046 0.000 1.610 124 S CA -1.308 56.924 58.200 0.054 0.000 1.274 124 S CB 0.592 63.834 63.200 0.070 0.000 1.380 124 S HN -0.040 nan 8.310 nan 0.000 0.380 125 P HA -0.094 nan 4.420 nan 0.000 0.216 125 P C 1.673 178.992 177.300 0.033 0.000 1.153 125 P CA 1.545 64.664 63.100 0.032 0.000 0.858 125 P CB -0.207 31.508 31.700 0.026 0.000 0.789 126 G N 0.534 109.354 108.800 0.032 0.000 2.480 126 G HA2 -0.229 3.732 3.960 0.001 0.000 0.216 126 G HA3 -0.229 3.732 3.960 0.001 0.000 0.216 126 G C 1.710 176.631 174.900 0.036 0.000 1.200 126 G CA 0.848 45.966 45.100 0.030 0.000 0.782 126 G HN 0.230 nan 8.290 nan 0.000 0.554 127 L N 0.837 122.085 121.223 0.043 0.000 2.093 127 L HA -0.074 4.266 4.340 0.001 0.000 0.208 127 L C 2.718 179.622 176.870 0.056 0.000 1.085 127 L CA 1.157 56.028 54.840 0.052 0.000 0.755 127 L CB -0.400 41.695 42.059 0.061 0.000 0.904 127 L HN 0.321 nan 8.230 nan 0.000 0.435 128 N N 0.615 119.348 118.700 0.054 0.000 2.120 128 N HA -0.233 4.507 4.740 0.001 0.000 0.188 128 N C 1.893 177.432 175.510 0.047 0.000 1.024 128 N CA 1.538 54.620 53.050 0.054 0.000 0.852 128 N CB 0.089 38.605 38.487 0.049 0.000 1.003 128 N HN 0.318 nan 8.380 nan 0.000 0.424 129 A N 0.787 123.631 122.820 0.040 0.000 1.869 129 A HA -0.137 4.184 4.320 0.001 0.000 0.218 129 A C 2.442 180.049 177.584 0.039 0.000 1.203 129 A CA 2.418 54.476 52.037 0.036 0.000 0.638 129 A CB -1.732 17.286 19.000 0.030 0.000 0.831 129 A HN 0.513 nan 8.150 nan 0.000 0.450 130 G N -0.468 108.356 108.800 0.041 0.000 2.513 130 G HA2 -0.230 3.731 3.960 0.001 0.000 0.219 130 G HA3 -0.230 3.731 3.960 0.001 0.000 0.219 130 G C 1.509 176.441 174.900 0.053 0.000 1.160 130 G CA 1.488 46.614 45.100 0.043 0.000 0.767 130 G HN 0.568 nan 8.290 nan 0.000 0.571 131 L N 1.762 123.022 121.223 0.062 0.000 1.976 131 L HA -0.058 4.283 4.340 0.001 0.000 0.209 131 L C 3.196 180.106 176.870 0.067 0.000 1.071 131 L CA 2.892 57.776 54.840 0.073 0.000 0.746 131 L CB -1.016 41.091 42.059 0.080 0.000 0.890 131 L HN 0.356 nan 8.230 nan 0.000 0.432 132 S N -1.038 114.696 115.700 0.056 0.000 2.400 132 S HA -0.127 4.344 4.470 0.001 0.000 0.232 132 S C 1.357 175.987 174.600 0.049 0.000 1.025 132 S CA 0.877 59.108 58.200 0.050 0.000 0.993 132 S CB -1.230 61.995 63.200 0.041 0.000 0.808 132 S HN 0.643 nan 8.310 nan 0.000 0.478 133 S N 1.036 116.764 115.700 0.047 0.000 3.208 133 S HA 0.786 5.257 4.470 0.001 0.000 0.195 133 S C -0.276 174.352 174.600 0.046 0.000 1.394 133 S CA -0.272 57.953 58.200 0.042 0.000 1.127 133 S CB -0.003 63.217 63.200 0.034 0.000 1.282 133 S HN 0.947 nan 8.310 nan 0.000 0.513 134 A N 1.004 123.858 122.820 0.058 0.000 2.555 134 A HA 0.776 5.097 4.320 0.001 0.000 0.297 134 A C -0.474 177.162 177.584 0.086 0.000 1.060 134 A CA -0.523 51.553 52.037 0.064 0.000 0.710 134 A CB 1.497 20.535 19.000 0.065 0.000 1.282 134 A HN 0.689 nan 8.150 nan 0.000 0.399 135 T N 0.675 115.285 114.554 0.093 0.000 2.993 135 T HA 0.536 4.887 4.350 0.001 0.000 0.312 135 T C -1.078 173.718 174.700 0.160 0.000 1.115 135 T CA -0.300 61.876 62.100 0.127 0.000 1.027 135 T CB 0.743 69.669 68.868 0.096 0.000 1.116 135 T HN 1.151 nan 8.240 nan 0.000 0.464 136 Y N 3.704 124.039 120.300 0.060 0.000 2.511 136 Y HA 0.523 5.074 4.550 0.001 0.000 0.332 136 Y C 0.077 176.008 175.900 0.051 0.000 1.177 136 Y CA 0.399 58.538 58.100 0.065 0.000 1.422 136 Y CB 0.586 39.093 38.460 0.078 0.000 1.271 136 Y HN 0.658 nan 8.280 nan 0.000 0.550 137 S N 3.903 119.484 115.700 -0.198 0.000 2.532 137 S HA 0.779 5.250 4.470 0.001 0.000 0.301 137 S C -0.078 174.452 174.600 -0.116 0.000 1.083 137 S CA -0.043 58.127 58.200 -0.050 0.000 1.025 137 S CB 1.372 64.543 63.200 -0.048 0.000 1.056 137 S HN 1.375 nan 8.310 nan 0.000 0.494 138 G N 3.227 112.073 108.800 0.076 0.000 2.587 138 G HA2 -0.122 3.839 3.960 0.001 0.000 0.212 138 G HA3 -0.122 3.839 3.960 0.001 0.000 0.212 138 G C -3.004 172.011 174.900 0.193 0.000 1.327 138 G CA -0.962 44.185 45.100 0.079 0.000 0.898 138 G HN 0.615 nan 8.290 nan 0.000 0.551 139 P HA 0.474 nan 4.420 nan 0.000 0.266 139 P C 0.314 177.734 177.300 0.199 0.000 1.195 139 P CA 0.736 63.915 63.100 0.133 0.000 0.768 139 P CB 0.347 32.099 31.700 0.086 0.000 0.838 140 A N 5.369 128.256 122.820 0.112 0.000 2.520 140 A HA 0.275 4.596 4.320 0.001 0.000 0.245 140 A C -1.725 175.889 177.584 0.051 0.000 1.072 140 A CA -0.981 51.089 52.037 0.055 0.000 0.761 140 A CB -1.181 17.817 19.000 -0.003 0.000 1.004 140 A HN 0.443 nan 8.150 nan 0.000 0.499 141 P HA 0.085 nan 4.420 nan 0.000 0.263 141 P C 0.143 177.402 177.300 -0.068 0.000 1.195 141 P CA 0.158 63.295 63.100 0.062 0.000 0.762 141 P CB 0.651 32.395 31.700 0.073 0.000 0.799 142 R N 1.857 122.249 120.500 -0.180 0.000 2.210 142 R HA 0.067 4.408 4.340 0.001 0.000 0.203 142 R C 0.174 176.156 176.300 -0.530 0.000 1.010 142 R CA 0.818 56.640 56.100 -0.462 0.000 1.008 142 R CB 0.014 29.852 30.300 -0.771 0.000 0.923 142 R HN 0.518 nan 8.270 nan 0.000 0.469 143 Y N -0.906 119.365 120.300 -0.048 0.000 2.429 143 Y HA 0.422 4.973 4.550 0.001 0.000 0.342 143 Y C -0.135 175.700 175.900 -0.109 0.000 1.004 143 Y CA -1.075 56.979 58.100 -0.077 0.000 1.075 143 Y CB 1.776 40.173 38.460 -0.105 0.000 1.214 143 Y HN -0.345 nan 8.280 nan 0.000 0.455 144 V N 5.009 124.952 119.914 0.048 0.000 2.715 144 V HA 0.688 4.809 4.120 0.001 0.000 0.310 144 V C -1.190 174.791 176.094 -0.188 0.000 1.054 144 V CA -0.793 61.423 62.300 -0.140 0.000 0.928 144 V CB 1.500 33.194 31.823 -0.216 0.000 1.007 144 V HN 0.617 nan 8.190 nan 0.000 0.437 145 I N 5.788 126.172 120.570 -0.311 0.000 2.619 145 I HA 0.549 4.720 4.170 0.001 0.000 0.292 145 I C -0.840 175.166 176.117 -0.184 0.000 1.100 145 I CA -0.718 60.432 61.300 -0.250 0.000 1.043 145 I CB 1.672 39.446 38.000 -0.377 0.000 1.239 145 I HN 0.302 nan 8.210 nan 0.000 0.420 146 V N 6.681 126.461 119.914 -0.223 0.000 2.525 146 V HA 0.537 4.658 4.120 0.001 0.000 0.299 146 V C -0.336 175.605 176.094 -0.255 0.000 1.034 146 V CA -0.337 61.785 62.300 -0.297 0.000 0.863 146 V CB 2.689 34.203 31.823 -0.516 0.000 0.999 146 V HN 0.532 nan 8.190 nan 0.000 0.423 147 I N 7.600 128.067 120.570 -0.173 0.000 2.503 147 I HA 0.372 4.542 4.170 0.001 0.000 0.282 147 I C -2.613 173.436 176.117 -0.112 0.000 1.059 147 I CA -1.695 59.523 61.300 -0.137 0.000 1.081 147 I CB 2.972 40.917 38.000 -0.092 0.000 1.210 147 I HN 0.432 nan 8.210 nan 0.000 0.450 148 P HA 0.303 nan 4.420 nan 0.000 0.284 148 P C -0.896 176.424 177.300 0.032 0.000 1.253 148 P CA -0.294 62.781 63.100 -0.042 0.000 0.800 148 P CB 1.902 33.567 31.700 -0.059 0.000 0.961 149 V N 3.182 123.176 119.914 0.134 0.000 2.656 149 V HA 0.560 4.681 4.120 0.001 0.000 0.307 149 V C 0.013 176.256 176.094 0.249 0.000 1.051 149 V CA -0.581 61.844 62.300 0.209 0.000 0.893 149 V CB 1.848 33.842 31.823 0.284 0.000 0.999 149 V HN 0.547 nan 8.190 nan 0.000 0.426 150 K N 3.387 123.916 120.400 0.215 0.000 2.482 150 K HA 0.612 4.932 4.320 0.001 0.000 0.251 150 K C -1.034 175.721 176.600 0.259 0.000 0.936 150 K CA -0.670 55.741 56.287 0.206 0.000 0.791 150 K CB 1.936 34.525 32.500 0.147 0.000 1.213 150 K HN 0.677 nan 8.250 nan 0.000 0.428 151 K N 2.123 122.686 120.400 0.272 0.000 2.118 151 K HA 0.272 4.593 4.320 0.001 0.000 0.254 151 K C -0.234 176.530 176.600 0.273 0.000 0.961 151 K CA -1.122 55.248 56.287 0.139 0.000 0.876 151 K CB 1.016 33.311 32.500 -0.343 0.000 1.077 151 K HN 0.747 nan 8.250 nan 0.000 0.440 152 N N 0.257 119.117 118.700 0.266 0.000 2.379 152 N HA 0.109 4.850 4.740 0.001 0.000 0.260 152 N C 0.633 176.398 175.510 0.425 0.000 1.254 152 N CA -0.235 53.008 53.050 0.322 0.000 0.958 152 N CB 0.268 38.906 38.487 0.253 0.000 1.208 152 N HN 0.532 nan 8.380 nan 0.000 0.532 153 A N -0.581 122.459 122.820 0.368 0.000 2.024 153 A HA -0.182 4.139 4.320 0.001 0.000 0.220 153 A C 1.832 179.596 177.584 0.300 0.000 1.164 153 A CA 1.194 53.445 52.037 0.357 0.000 0.643 153 A CB -0.660 18.473 19.000 0.221 0.000 0.806 153 A HN 0.733 nan 8.150 nan 0.000 0.451 154 E N -0.991 119.372 120.200 0.271 0.000 2.072 154 E HA -0.162 4.189 4.350 0.001 0.000 0.190 154 E C 1.833 178.502 176.600 0.116 0.000 0.982 154 E CA 0.810 57.347 56.400 0.228 0.000 0.803 154 E CB -0.373 29.519 29.700 0.320 0.000 0.755 154 E HN 0.926 nan 8.360 nan 0.000 0.453 155 W N 0.450 121.675 121.300 -0.124 0.000 2.354 155 W HA -0.219 4.441 4.660 0.001 0.000 0.315 155 W C 1.399 177.701 176.519 -0.362 0.000 1.206 155 W CA 1.103 58.088 57.345 -0.601 0.000 1.290 155 W CB -0.829 28.172 29.460 -0.765 0.000 1.152 155 W HN 0.097 nan 8.180 nan 0.000 0.489 156 W N 0.776 122.098 121.300 0.036 0.000 2.465 156 W HA -0.128 4.532 4.660 0.001 0.000 0.268 156 W C 1.778 178.226 176.519 -0.118 0.000 1.242 156 W CA 0.872 58.199 57.345 -0.029 0.000 1.248 156 W CB -0.681 28.861 29.460 0.137 0.000 1.118 156 W HN -0.079 nan 8.180 nan 0.000 0.587 157 N N -0.443 118.317 118.700 0.100 0.000 2.336 157 N HA 0.081 4.822 4.740 0.001 0.000 0.189 157 N C 0.424 175.888 175.510 -0.077 0.000 1.113 157 N CA 0.323 53.393 53.050 0.034 0.000 0.858 157 N CB -0.048 38.476 38.487 0.061 0.000 0.970 157 N HN -0.035 nan 8.380 nan 0.000 0.471 158 M N 0.224 119.685 119.600 -0.231 0.000 2.226 158 M HA 0.123 4.603 4.480 0.001 0.000 0.324 158 M C 0.741 176.886 176.300 -0.258 0.000 1.112 158 M CA -0.330 54.791 55.300 -0.298 0.000 1.176 158 M CB 0.808 33.094 32.600 -0.523 0.000 1.430 158 M HN 0.067 nan 8.290 nan 0.000 0.462 159 S N 1.096 116.680 115.700 -0.193 0.000 2.603 159 S HA 0.253 4.724 4.470 0.001 0.000 0.268 159 S C -2.131 172.388 174.600 -0.136 0.000 1.317 159 S CA -1.212 56.915 58.200 -0.122 0.000 1.012 159 S CB 0.552 63.702 63.200 -0.083 0.000 0.926 159 S HN 0.428 nan 8.310 nan 0.000 0.539 160 P HA -0.127 nan 4.420 nan 0.000 0.217 160 P C 1.010 178.308 177.300 -0.004 0.000 1.151 160 P CA 1.407 64.518 63.100 0.017 0.000 0.849 160 P CB -0.004 31.721 31.700 0.041 0.000 0.787 161 E N -0.419 119.760 120.200 -0.036 0.000 2.072 161 E HA -0.165 4.186 4.350 0.001 0.000 0.191 161 E C 1.951 178.497 176.600 -0.090 0.000 0.985 161 E CA 1.144 57.520 56.400 -0.038 0.000 0.801 161 E CB -0.681 29.000 29.700 -0.032 0.000 0.750 161 E HN 0.429 nan 8.360 nan 0.000 0.452 162 E N 0.276 120.389 120.200 -0.145 0.000 2.072 162 E HA -0.101 4.250 4.350 0.001 0.000 0.191 162 E C 2.133 178.541 176.600 -0.319 0.000 0.985 162 E CA 0.708 56.987 56.400 -0.201 0.000 0.801 162 E CB -0.058 29.508 29.700 -0.224 0.000 0.750 162 E HN 0.153 nan 8.360 nan 0.000 0.452 163 R N 0.432 120.666 120.500 -0.444 0.000 2.090 163 R HA -0.082 4.259 4.340 0.001 0.000 0.228 163 R C 2.523 178.488 176.300 -0.557 0.000 1.110 163 R CA 0.684 56.356 56.100 -0.712 0.000 0.973 163 R CB -0.350 29.437 30.300 -0.855 0.000 0.869 163 R HN 0.116 nan 8.270 nan 0.000 0.440 164 L N 1.893 122.918 121.223 -0.329 0.000 2.046 164 L HA -0.173 4.168 4.340 0.001 0.000 0.208 164 L C 2.240 179.022 176.870 -0.147 0.000 1.077 164 L CA 1.874 56.590 54.840 -0.208 0.000 0.747 164 L CB -0.442 41.661 42.059 0.073 0.000 0.896 164 L HN -0.002 nan 8.230 nan 0.000 0.432 165 K N -0.799 119.534 120.400 -0.112 0.000 2.063 165 K HA -0.209 4.112 4.320 0.001 0.000 0.208 165 K C 1.856 178.424 176.600 -0.054 0.000 1.048 165 K CA 1.673 57.922 56.287 -0.064 0.000 0.928 165 K CB -0.099 32.370 32.500 -0.052 0.000 0.713 165 K HN 0.382 nan 8.250 nan 0.000 0.442 166 E N 0.166 120.321 120.200 -0.076 0.000 2.152 166 E HA -0.107 4.244 4.350 0.001 0.000 0.192 166 E C 1.922 178.527 176.600 0.009 0.000 0.983 166 E CA 0.836 57.246 56.400 0.016 0.000 0.818 166 E CB -0.031 29.757 29.700 0.145 0.000 0.758 166 E HN 0.379 nan 8.360 nan 0.000 0.467 167 M N 0.219 119.757 119.600 -0.104 0.000 2.349 167 M HA -0.002 4.478 4.480 0.001 0.000 0.266 167 M C 1.705 178.000 176.300 -0.008 0.000 1.076 167 M CA 0.895 56.112 55.300 -0.139 0.000 1.126 167 M CB -0.612 31.757 32.600 -0.386 0.000 1.392 167 M HN 0.075 nan 8.290 nan 0.000 0.440 168 E N -0.288 119.907 120.200 -0.008 0.000 2.204 168 E HA -0.093 4.258 4.350 0.001 0.000 0.194 168 E C 2.115 178.746 176.600 0.053 0.000 0.989 168 E CA 0.724 57.146 56.400 0.036 0.000 0.824 168 E CB 0.134 29.849 29.700 0.024 0.000 0.756 168 E HN 0.212 nan 8.360 nan 0.000 0.477 169 V N 0.454 120.396 119.914 0.048 0.000 2.379 169 V HA -0.254 3.867 4.120 0.001 0.000 0.245 169 V C 2.207 178.353 176.094 0.086 0.000 1.044 169 V CA 2.170 64.501 62.300 0.052 0.000 1.036 169 V CB -0.497 31.349 31.823 0.038 0.000 0.664 169 V HN 0.374 nan 8.190 nan 0.000 0.453 170 H N 0.262 119.324 119.070 -0.013 0.000 2.352 170 H HA -0.173 4.383 4.556 0.001 0.000 0.299 170 H C 2.192 177.529 175.328 0.015 0.000 1.097 170 H CA 2.141 58.184 56.048 -0.009 0.000 1.311 170 H CB 0.053 29.798 29.762 -0.028 0.000 1.377 170 H HN 0.385 nan 8.280 nan 0.000 0.504 171 T N -0.660 114.038 114.554 0.241 0.000 3.043 171 T HA -0.064 4.287 4.350 0.001 0.000 0.263 171 T C 1.779 176.537 174.700 0.098 0.000 1.094 171 T CA 1.159 63.374 62.100 0.192 0.000 1.127 171 T CB -0.120 68.857 68.868 0.181 0.000 0.905 171 T HN 0.461 nan 8.240 nan 0.000 0.490 172 T N 2.764 117.360 114.554 0.070 0.000 2.643 172 T HA -0.060 4.291 4.350 0.001 0.000 0.264 172 T C -0.303 174.423 174.700 0.044 0.000 1.045 172 T CA 1.095 63.225 62.100 0.049 0.000 1.155 172 T CB -1.215 67.675 68.868 0.036 0.000 0.863 172 T HN 0.402 nan 8.240 nan 0.000 0.420 173 P HA 0.052 nan 4.420 nan 0.000 0.236 173 P C 1.195 178.566 177.300 0.118 0.000 1.177 173 P CA 0.995 64.127 63.100 0.053 0.000 0.773 173 P CB -0.281 31.432 31.700 0.022 0.000 0.878 174 T N -2.526 112.072 114.554 0.074 0.000 3.031 174 T HA 0.102 4.453 4.350 0.001 0.000 0.254 174 T C 2.017 176.827 174.700 0.183 0.000 1.060 174 T CA 0.056 62.223 62.100 0.113 0.000 1.135 174 T CB -0.997 67.845 68.868 -0.043 0.000 0.896 174 T HN -0.031 nan 8.240 nan 0.000 0.472 175 L N 1.523 122.820 121.223 0.123 0.000 2.021 175 L HA -0.177 4.164 4.340 0.001 0.000 0.215 175 L C 3.273 180.189 176.870 0.077 0.000 1.074 175 L CA 1.610 56.511 54.840 0.102 0.000 0.760 175 L CB -0.914 41.188 42.059 0.072 0.000 0.889 175 L HN 0.373 nan 8.230 nan 0.000 0.433 176 A N -0.791 122.048 122.820 0.031 0.000 2.009 176 A HA -0.278 4.043 4.320 0.001 0.000 0.222 176 A C 1.893 179.394 177.584 -0.138 0.000 1.175 176 A CA 1.923 53.911 52.037 -0.082 0.000 0.651 176 A CB -0.975 17.923 19.000 -0.170 0.000 0.815 176 A HN 0.526 nan 8.150 nan 0.000 0.459 177 Y N -0.578 119.716 120.300 -0.010 0.000 2.529 177 Y HA 0.198 4.748 4.550 0.001 0.000 0.290 177 Y C 1.731 177.648 175.900 0.028 0.000 1.177 177 Y CA 0.232 58.327 58.100 -0.009 0.000 1.305 177 Y CB -0.113 38.327 38.460 -0.033 0.000 1.047 177 Y HN 0.203 nan 8.280 nan 0.000 0.522 178 L N -0.524 120.790 121.223 0.152 0.000 2.376 178 L HA -0.122 4.219 4.340 0.001 0.000 0.219 178 L C 1.999 178.914 176.870 0.075 0.000 1.133 178 L CA 0.497 55.428 54.840 0.152 0.000 0.816 178 L CB -0.485 41.661 42.059 0.146 0.000 0.933 178 L HN 0.204 nan 8.230 nan 0.000 0.449 179 V N -4.081 115.821 119.914 -0.021 0.000 3.305 179 V HA -0.035 4.086 4.120 0.001 0.000 0.269 179 V C 1.496 177.385 176.094 -0.342 0.000 1.157 179 V CA 1.427 63.647 62.300 -0.133 0.000 1.157 179 V CB -0.564 31.188 31.823 -0.117 0.000 0.772 179 V HN 0.401 nan 8.190 nan 0.000 0.498 180 N N -0.717 117.854 118.700 -0.215 0.000 2.474 180 N HA 0.271 5.012 4.740 0.001 0.000 0.224 180 N C -0.062 175.434 175.510 -0.024 0.000 1.092 180 N CA 0.520 53.455 53.050 -0.192 0.000 0.844 180 N CB 1.500 40.005 38.487 0.031 0.000 1.381 180 N HN 0.385 nan 8.380 nan 0.000 0.458 181 V N 1.119 121.153 119.914 0.198 0.000 2.709 181 V HA 0.428 4.549 4.120 0.001 0.000 0.308 181 V C -0.532 175.835 176.094 0.455 0.000 1.062 181 V CA -0.928 61.603 62.300 0.385 0.000 0.901 181 V CB 2.513 34.566 31.823 0.384 0.000 1.003 181 V HN -0.077 nan 8.190 nan 0.000 0.425 182 K N 3.570 124.244 120.400 0.457 0.000 2.156 182 K HA 0.805 5.126 4.320 0.001 0.000 0.254 182 K C -0.438 176.362 176.600 0.334 0.000 0.950 182 K CA -0.823 55.677 56.287 0.355 0.000 0.849 182 K CB 2.038 34.681 32.500 0.238 0.000 1.100 182 K HN 0.837 nan 8.250 nan 0.000 0.434 183 R N 0.785 121.429 120.500 0.240 0.000 2.771 183 R HA 0.564 4.904 4.340 0.001 0.000 0.274 183 R C -1.456 174.854 176.300 0.016 0.000 0.987 183 R CA -1.167 54.977 56.100 0.074 0.000 0.908 183 R CB 1.848 32.266 30.300 0.198 0.000 1.213 183 R HN 0.445 nan 8.270 nan 0.000 0.468 184 K N 1.895 122.236 120.400 -0.099 0.000 2.523 184 K HA 0.417 4.738 4.320 0.001 0.000 0.257 184 K C -2.033 174.457 176.600 -0.184 0.000 0.932 184 K CA -0.940 55.282 56.287 -0.108 0.000 0.812 184 K CB 2.130 34.586 32.500 -0.073 0.000 1.326 184 K HN 0.519 nan 8.250 nan 0.000 0.433 185 L N 4.671 125.741 121.223 -0.254 0.000 2.316 185 L HA 0.490 4.830 4.340 0.001 0.000 0.280 185 L C -1.855 174.834 176.870 -0.302 0.000 1.006 185 L CA -0.188 54.524 54.840 -0.214 0.000 0.836 185 L CB 0.639 42.597 42.059 -0.167 0.000 1.221 185 L HN 0.594 nan 8.230 nan 0.000 0.418 186 Y N 3.018 123.305 120.300 -0.021 0.000 2.387 186 Y HA 0.524 5.075 4.550 0.001 0.000 0.330 186 Y C -0.207 175.671 175.900 -0.037 0.000 1.133 186 Y CA -0.272 57.862 58.100 0.056 0.000 1.152 186 Y CB 1.234 39.792 38.460 0.164 0.000 1.215 186 Y HN 0.553 nan 8.280 nan 0.000 0.466 187 H N -0.415 118.854 119.070 0.332 0.000 2.466 187 H HA 0.408 4.965 4.556 0.001 0.000 0.338 187 H C -0.085 175.340 175.328 0.162 0.000 1.091 187 H CA -0.354 55.860 56.048 0.277 0.000 1.207 187 H CB 1.741 31.637 29.762 0.222 0.000 1.466 187 H HN 0.643 nan 8.280 nan 0.000 0.493 188 S N 0.608 116.393 115.700 0.141 0.000 2.593 188 S HA 0.020 4.490 4.470 0.001 0.000 0.235 188 S C 0.183 174.790 174.600 0.010 0.000 1.059 188 S CA -0.254 57.994 58.200 0.080 0.000 0.953 188 S CB 0.507 63.742 63.200 0.057 0.000 0.897 188 S HN 0.670 nan 8.310 nan 0.000 0.507 189 T N 2.734 117.246 114.554 -0.069 0.000 2.656 189 T HA 0.292 4.643 4.350 0.001 0.000 0.258 189 T C 1.386 176.046 174.700 -0.067 0.000 1.020 189 T CA 1.211 63.244 62.100 -0.112 0.000 1.191 189 T CB -0.202 68.528 68.868 -0.230 0.000 1.004 189 T HN 0.659 nan 8.240 nan 0.000 0.498 190 G N 2.416 111.184 108.800 -0.053 0.000 2.199 190 G HA2 -0.251 3.709 3.960 0.001 0.000 0.254 190 G HA3 -0.251 3.709 3.960 0.001 0.000 0.254 190 G C 0.666 175.566 174.900 -0.000 0.000 0.982 190 G CA 0.314 45.394 45.100 -0.033 0.000 0.632 190 G HN 0.656 nan 8.290 nan 0.000 0.529 191 L N -1.077 120.158 121.223 0.020 0.000 2.609 191 L HA 0.476 4.817 4.340 0.001 0.000 0.230 191 L C 0.791 177.683 176.870 0.036 0.000 1.064 191 L CA 0.529 55.397 54.840 0.046 0.000 0.873 191 L CB 0.486 42.604 42.059 0.099 0.000 1.139 191 L HN 0.185 nan 8.230 nan 0.000 0.490 192 D N -1.899 118.517 120.400 0.027 0.000 2.677 192 D HA 0.153 4.794 4.640 0.001 0.000 0.298 192 D C -1.141 175.164 176.300 0.008 0.000 1.250 192 D CA -0.542 53.470 54.000 0.020 0.000 0.888 192 D CB 1.475 42.294 40.800 0.032 0.000 1.397 192 D HN -0.171 nan 8.370 nan 0.000 0.461 193 D N 0.806 121.209 120.400 0.006 0.000 2.767 193 D HA 0.205 4.846 4.640 0.001 0.000 0.231 193 D C -0.403 175.903 176.300 0.011 0.000 1.105 193 D CA 0.677 54.681 54.000 0.006 0.000 1.024 193 D CB -0.024 40.779 40.800 0.006 0.000 1.123 193 D HN 0.144 nan 8.370 nan 0.000 0.470 194 T N -1.014 113.542 114.554 0.003 0.000 2.907 194 T HA 0.032 4.383 4.350 0.001 0.000 0.344 194 T C -0.001 174.662 174.700 -0.061 0.000 1.675 194 T CA -0.648 61.452 62.100 0.001 0.000 1.076 194 T CB 1.647 70.523 68.868 0.014 0.000 1.483 194 T HN -0.215 nan 8.240 nan 0.000 0.487 195 D N 1.013 121.335 120.400 -0.130 0.000 2.123 195 D HA 0.213 4.854 4.640 0.001 0.000 0.200 195 D C 0.279 176.085 176.300 -0.823 0.000 0.976 195 D CA 1.525 55.224 54.000 -0.502 0.000 0.831 195 D CB 0.115 40.588 40.800 -0.545 0.000 0.974 195 D HN 0.452 nan 8.370 nan 0.000 0.469 196 F N -0.914 119.103 119.950 0.112 0.000 2.643 196 F HA 0.505 5.033 4.527 0.001 0.000 0.314 196 F C -0.490 175.317 175.800 0.012 0.000 1.096 196 F CA -1.085 56.937 58.000 0.037 0.000 0.953 196 F CB 1.615 40.608 39.000 -0.011 0.000 1.345 196 F HN -0.409 nan 8.300 nan 0.000 0.468 197 I N 1.197 121.894 120.570 0.212 0.000 2.439 197 I HA 0.411 4.582 4.170 0.001 0.000 0.285 197 I C -0.520 175.639 176.117 0.070 0.000 1.021 197 I CA -0.488 60.838 61.300 0.044 0.000 1.091 197 I CB 2.178 40.138 38.000 -0.066 0.000 1.242 197 I HN 0.691 nan 8.210 nan 0.000 0.439 198 T N 2.438 116.973 114.554 -0.032 0.000 2.902 198 T HA 0.601 4.951 4.350 0.001 0.000 0.283 198 T C -0.984 173.555 174.700 -0.269 0.000 1.009 198 T CA -0.678 61.355 62.100 -0.113 0.000 1.051 198 T CB 1.779 70.653 68.868 0.011 0.000 0.999 198 T HN 0.440 nan 8.240 nan 0.000 0.474 199 Y N 1.970 121.846 120.300 -0.706 0.000 2.421 199 Y HA 0.635 5.186 4.550 0.001 0.000 0.339 199 Y C -2.144 173.225 175.900 -0.885 0.000 0.996 199 Y CA -1.686 56.115 58.100 -0.498 0.000 1.046 199 Y CB 1.385 39.856 38.460 0.019 0.000 1.226 199 Y HN 0.733 nan 8.280 nan 0.000 0.445 200 F N 3.082 122.738 119.950 -0.489 0.000 2.588 200 F HA 0.590 5.117 4.527 0.001 0.000 0.314 200 F C -0.735 174.769 175.800 -0.493 0.000 1.069 200 F CA -0.971 56.847 58.000 -0.302 0.000 0.931 200 F CB 2.271 41.221 39.000 -0.082 0.000 1.260 200 F HN 0.364 nan 8.300 nan 0.000 0.465 201 E N 0.816 121.016 120.200 0.001 0.000 2.263 201 E HA 0.540 4.891 4.350 0.001 0.000 0.268 201 E C -1.149 175.545 176.600 0.157 0.000 0.884 201 E CA -0.741 55.667 56.400 0.014 0.000 0.766 201 E CB 2.733 32.477 29.700 0.074 0.000 1.196 201 E HN 0.578 nan 8.360 nan 0.000 0.416 202 T N 0.786 115.416 114.554 0.126 0.000 2.868 202 T HA 0.173 4.523 4.350 0.001 0.000 0.306 202 T C -0.654 174.197 174.700 0.251 0.000 1.224 202 T CA -0.408 61.829 62.100 0.227 0.000 1.012 202 T CB 1.799 70.771 68.868 0.172 0.000 1.221 202 T HN 0.408 nan 8.240 nan 0.000 0.499 203 D N 0.556 121.116 120.400 0.265 0.000 2.388 203 D HA 0.177 4.818 4.640 0.001 0.000 0.208 203 D C -0.121 176.337 176.300 0.264 0.000 1.035 203 D CA 0.116 54.277 54.000 0.268 0.000 0.875 203 D CB 0.413 41.324 40.800 0.185 0.000 0.984 203 D HN 0.393 nan 8.370 nan 0.000 0.508 204 D N 0.577 121.084 120.400 0.178 0.000 2.485 204 D HA 0.113 4.754 4.640 0.001 0.000 0.221 204 D C 1.321 177.677 176.300 0.094 0.000 1.112 204 D CA -0.174 53.898 54.000 0.121 0.000 0.911 204 D CB 0.617 41.474 40.800 0.095 0.000 1.019 204 D HN 0.145 nan 8.370 nan 0.000 0.516 205 L N 1.744 122.963 121.223 -0.007 0.000 2.141 205 L HA -0.130 4.211 4.340 0.001 0.000 0.209 205 L C 2.193 179.073 176.870 0.017 0.000 1.094 205 L CA 0.901 55.702 54.840 -0.066 0.000 0.763 205 L CB -0.290 41.598 42.059 -0.284 0.000 0.908 205 L HN 0.316 nan 8.230 nan 0.000 0.437 206 T N 0.030 114.590 114.554 0.010 0.000 2.746 206 T HA -0.172 4.178 4.350 0.001 0.000 0.267 206 T C 2.083 176.812 174.700 0.049 0.000 1.039 206 T CA 1.304 63.414 62.100 0.016 0.000 1.142 206 T CB -0.234 68.642 68.868 0.013 0.000 0.866 206 T HN 0.451 nan 8.240 nan 0.000 0.444 207 A N 1.113 123.991 122.820 0.096 0.000 1.883 207 A HA -0.097 4.224 4.320 0.001 0.000 0.217 207 A C 2.016 179.655 177.584 0.091 0.000 1.186 207 A CA 1.521 53.663 52.037 0.175 0.000 0.624 207 A CB -1.064 18.065 19.000 0.215 0.000 0.822 207 A HN 0.465 nan 8.150 nan 0.000 0.444 208 F N 1.349 121.249 119.950 -0.084 0.000 2.171 208 F HA -0.170 4.358 4.527 0.001 0.000 0.300 208 F C 2.178 177.817 175.800 -0.269 0.000 1.090 208 F CA 1.641 59.516 58.000 -0.209 0.000 1.293 208 F CB -0.304 38.574 39.000 -0.204 0.000 1.013 208 F HN 0.429 nan 8.300 nan 0.000 0.486 209 N N 0.345 118.985 118.700 -0.101 0.000 2.039 209 N HA -0.246 4.495 4.740 0.001 0.000 0.193 209 N C 1.567 176.931 175.510 -0.243 0.000 1.044 209 N CA 1.642 54.589 53.050 -0.171 0.000 0.847 209 N CB -0.412 38.032 38.487 -0.073 0.000 1.030 209 N HN 0.254 nan 8.380 nan 0.000 0.422 210 N N 1.317 119.923 118.700 -0.157 0.000 2.192 210 N HA -0.175 4.566 4.740 0.001 0.000 0.188 210 N C 1.786 177.080 175.510 -0.361 0.000 1.013 210 N CA 0.603 53.577 53.050 -0.126 0.000 0.863 210 N CB -0.483 38.049 38.487 0.074 0.000 0.990 210 N HN 0.347 nan 8.380 nan 0.000 0.430 211 L N 0.612 121.374 121.223 -0.768 0.000 2.027 211 L HA 0.008 4.349 4.340 0.001 0.000 0.206 211 L C 2.078 178.495 176.870 -0.755 0.000 1.074 211 L CA 1.453 55.571 54.840 -1.202 0.000 0.745 211 L CB -0.444 40.735 42.059 -1.466 0.000 0.898 211 L HN 0.023 nan 8.230 nan 0.000 0.433 212 M N -1.032 118.140 119.600 -0.713 0.000 2.296 212 M HA -0.137 4.344 4.480 0.001 0.000 0.265 212 M C 2.265 178.465 176.300 -0.166 0.000 1.064 212 M CA 1.510 56.535 55.300 -0.458 0.000 1.109 212 M CB -0.879 31.404 32.600 -0.529 0.000 1.396 212 M HN 0.333 nan 8.290 nan 0.000 0.430 213 L N -1.200 119.913 121.223 -0.183 0.000 2.131 213 L HA -0.109 4.232 4.340 0.001 0.000 0.206 213 L C 2.543 179.367 176.870 -0.076 0.000 1.087 213 L CA 0.580 55.375 54.840 -0.075 0.000 0.767 213 L CB -0.608 41.407 42.059 -0.074 0.000 0.917 213 L HN 0.186 nan 8.230 nan 0.000 0.441 214 S N 0.005 115.625 115.700 -0.134 0.000 2.380 214 S HA -0.179 4.292 4.470 0.001 0.000 0.229 214 S C 1.811 176.350 174.600 -0.102 0.000 1.043 214 S CA 1.384 59.517 58.200 -0.111 0.000 1.038 214 S CB -0.170 62.940 63.200 -0.150 0.000 0.872 214 S HN 0.174 nan 8.310 nan 0.000 0.456 215 L N 0.670 121.827 121.223 -0.111 0.000 2.270 215 L HA 0.274 4.615 4.340 0.001 0.000 0.210 215 L C 2.418 179.292 176.870 0.006 0.000 1.104 215 L CA 1.063 55.872 54.840 -0.052 0.000 0.804 215 L CB -1.433 40.613 42.059 -0.021 0.000 0.937 215 L HN 0.266 nan 8.230 nan 0.000 0.450 216 A N -1.248 121.602 122.820 0.050 0.000 1.969 216 A HA -0.202 4.119 4.320 0.001 0.000 0.218 216 A C 2.091 179.609 177.584 -0.110 0.000 1.169 216 A CA 1.079 53.083 52.037 -0.056 0.000 0.635 216 A CB -0.369 18.678 19.000 0.078 0.000 0.810 216 A HN 0.490 nan 8.150 nan 0.000 0.445 217 Q N -0.372 119.388 119.800 -0.066 0.000 2.482 217 Q HA 0.110 4.451 4.340 0.001 0.000 0.209 217 Q C 0.351 176.310 176.000 -0.069 0.000 0.961 217 Q CA 0.494 56.258 55.803 -0.065 0.000 0.945 217 Q CB -0.057 28.654 28.738 -0.045 0.000 1.012 217 Q HN 0.677 nan 8.270 nan 0.000 0.515 218 V N -3.492 116.375 119.914 -0.079 0.000 2.881 218 V HA 0.285 4.406 4.120 0.001 0.000 0.316 218 V C 0.947 176.995 176.094 -0.077 0.000 1.070 218 V CA -0.981 61.284 62.300 -0.059 0.000 0.976 218 V CB 1.865 33.669 31.823 -0.033 0.000 1.038 218 V HN -0.065 nan 8.190 nan 0.000 0.446 219 K N 0.651 121.033 120.400 -0.030 0.000 2.107 219 K HA -0.279 4.042 4.320 0.001 0.000 0.211 219 K C 1.950 178.586 176.600 0.060 0.000 1.049 219 K CA 2.551 58.842 56.287 0.008 0.000 0.927 219 K CB -0.180 32.376 32.500 0.092 0.000 0.714 219 K HN 0.980 nan 8.250 nan 0.000 0.452 220 E N 0.470 120.699 120.200 0.049 0.000 2.160 220 E HA -0.269 4.081 4.350 0.001 0.000 0.195 220 E C 1.742 178.128 176.600 -0.357 0.000 0.991 220 E CA 1.259 57.642 56.400 -0.028 0.000 0.810 220 E CB -0.250 29.348 29.700 -0.169 0.000 0.742 220 E HN 0.446 nan 8.360 nan 0.000 0.466 221 N N 0.448 118.897 118.700 -0.418 0.000 2.364 221 N HA -0.157 4.583 4.740 0.001 0.000 0.183 221 N C 1.489 176.649 175.510 -0.583 0.000 1.022 221 N CA 0.651 53.306 53.050 -0.658 0.000 0.883 221 N CB 0.037 38.223 38.487 -0.502 0.000 0.965 221 N HN 0.139 nan 8.380 nan 0.000 0.438 222 K N -0.505 119.610 120.400 -0.474 0.000 2.360 222 K HA -0.127 4.193 4.320 0.001 0.000 0.201 222 K C 0.500 176.657 176.600 -0.739 0.000 1.046 222 K CA 1.045 56.957 56.287 -0.625 0.000 0.940 222 K CB -0.006 32.030 32.500 -0.774 0.000 0.748 222 K HN 0.274 nan 8.250 nan 0.000 0.465 223 F N -0.967 118.777 119.950 -0.344 0.000 2.678 223 F HA 0.125 4.653 4.527 0.001 0.000 0.305 223 F C 0.388 176.067 175.800 -0.201 0.000 1.090 223 F CA -0.564 57.304 58.000 -0.220 0.000 1.272 223 F CB 0.130 39.040 39.000 -0.150 0.000 1.060 223 F HN -0.097 nan 8.300 nan 0.000 0.576 224 H N 1.252 120.257 119.070 -0.108 0.000 2.929 224 H HA 0.160 4.717 4.556 0.001 0.000 0.317 224 H C 1.298 176.604 175.328 -0.038 0.000 1.031 224 H CA 0.071 56.048 56.048 -0.117 0.000 1.466 224 H CB 1.514 31.070 29.762 -0.342 0.000 1.482 224 H HN 0.128 nan 8.280 nan 0.000 0.561 225 V N 1.343 121.358 119.914 0.168 0.000 3.621 225 V HA 0.308 4.428 4.120 0.001 0.000 0.263 225 V C 0.871 177.040 176.094 0.125 0.000 1.272 225 V CA 0.214 62.587 62.300 0.121 0.000 1.080 225 V CB 0.314 32.206 31.823 0.115 0.000 0.816 225 V HN 0.470 nan 8.190 nan 0.000 0.451 226 R N -0.675 119.917 120.500 0.153 0.000 2.574 226 R HA 0.428 4.769 4.340 0.001 0.000 0.288 226 R C -2.323 174.091 176.300 0.191 0.000 1.004 226 R CA -0.504 55.682 56.100 0.142 0.000 0.895 226 R CB 2.115 32.477 30.300 0.103 0.000 1.191 226 R HN 0.338 nan 8.270 nan 0.000 0.444 227 W N 5.144 126.390 121.300 -0.091 0.000 0.885 227 W HA 0.371 5.032 4.660 0.001 0.000 0.320 227 W C -0.547 175.906 176.519 -0.111 0.000 0.884 227 W CA 0.707 57.943 57.345 -0.182 0.000 1.281 227 W CB 0.442 29.741 29.460 -0.268 0.000 1.324 227 W HN 1.013 nan 8.180 nan 0.000 0.495 228 G N 0.366 109.131 108.800 -0.058 0.000 2.250 228 G HA2 0.284 4.244 3.960 0.001 0.000 0.196 228 G HA3 0.284 4.244 3.960 0.001 0.000 0.196 228 G C 0.154 175.024 174.900 -0.050 0.000 1.308 228 G CA 0.074 45.107 45.100 -0.112 0.000 1.207 228 G HN 0.963 nan 8.290 nan 0.000 0.505 229 S N 0.283 115.955 115.700 -0.046 0.000 3.527 229 S HA -0.083 4.388 4.470 0.001 0.000 0.409 229 S C -2.030 172.550 174.600 -0.033 0.000 0.900 229 S CA 1.095 59.281 58.200 -0.023 0.000 1.320 229 S CB -1.561 61.644 63.200 0.008 0.000 0.915 229 S HN 1.108 nan 8.310 nan 0.000 0.575 230 P HA 0.443 nan 4.420 nan 0.000 0.298 230 P C -0.396 176.829 177.300 -0.126 0.000 1.314 230 P CA -0.406 62.645 63.100 -0.081 0.000 0.854 230 P CB 1.013 32.663 31.700 -0.084 0.000 1.019 231 T N 2.380 116.859 114.554 -0.126 0.000 2.779 231 T HA 0.286 4.637 4.350 0.001 0.000 0.296 231 T C 0.179 174.785 174.700 -0.156 0.000 0.938 231 T CA 0.407 62.412 62.100 -0.159 0.000 1.119 231 T CB -0.354 68.418 68.868 -0.160 0.000 0.891 231 T HN 0.304 nan 8.240 nan 0.000 0.526 232 T N 4.827 119.261 114.554 -0.201 0.000 2.786 232 T HA 0.518 4.869 4.350 0.001 0.000 0.283 232 T C -0.831 173.767 174.700 -0.171 0.000 0.992 232 T CA -0.686 61.286 62.100 -0.213 0.000 0.954 232 T CB 0.915 69.545 68.868 -0.397 0.000 0.934 232 T HN 0.360 nan 8.240 nan 0.000 0.440 233 L N 3.334 124.505 121.223 -0.086 0.000 2.376 233 L HA 0.916 5.257 4.340 0.001 0.000 0.275 233 L C -0.142 176.768 176.870 0.067 0.000 0.987 233 L CA -0.024 54.785 54.840 -0.051 0.000 0.828 233 L CB 1.098 43.092 42.059 -0.108 0.000 1.249 233 L HN 0.741 nan 8.230 nan 0.000 0.409 234 G N 1.739 110.634 108.800 0.160 0.000 2.975 234 G HA2 0.578 4.539 3.960 0.001 0.000 0.291 234 G HA3 0.578 4.539 3.960 0.001 0.000 0.291 234 G C -1.388 173.645 174.900 0.221 0.000 1.334 234 G CA -0.513 44.725 45.100 0.231 0.000 0.843 234 G HN 0.548 nan 8.290 nan 0.000 0.548 235 T N 0.370 115.025 114.554 0.168 0.000 2.824 235 T HA 0.533 4.884 4.350 0.001 0.000 0.282 235 T C -0.093 174.502 174.700 -0.175 0.000 0.993 235 T CA -0.313 61.784 62.100 -0.004 0.000 0.967 235 T CB 0.601 69.484 68.868 0.026 0.000 0.960 235 T HN 0.330 nan 8.240 nan 0.000 0.441 236 I N 6.181 126.584 120.570 -0.278 0.000 2.471 236 I HA 0.314 4.485 4.170 0.001 0.000 0.286 236 I C 0.500 176.208 176.117 -0.682 0.000 1.079 236 I CA -0.150 60.980 61.300 -0.282 0.000 1.398 236 I CB 0.280 38.205 38.000 -0.126 0.000 1.403 236 I HN 0.553 nan 8.210 nan 0.000 0.530 237 H N 2.904 121.883 119.070 -0.152 0.000 2.960 237 H HA 0.298 4.854 4.556 0.001 0.000 0.338 237 H C -0.461 174.753 175.328 -0.190 0.000 1.261 237 H CA -0.876 55.084 56.048 -0.146 0.000 1.136 237 H CB 1.743 31.427 29.762 -0.130 0.000 1.875 237 H HN 0.549 nan 8.280 nan 0.000 0.550 238 S N 1.482 117.186 115.700 0.007 0.000 2.572 238 S HA 0.053 4.523 4.470 0.001 0.000 0.279 238 S C -1.634 172.909 174.600 -0.095 0.000 1.341 238 S CA -0.859 57.303 58.200 -0.064 0.000 1.043 238 S CB 1.282 64.457 63.200 -0.042 0.000 0.887 238 S HN 0.366 nan 8.310 nan 0.000 0.516 239 P HA -0.242 nan 4.420 nan 0.000 0.215 239 P C 1.246 178.482 177.300 -0.107 0.000 1.163 239 P CA 2.072 65.091 63.100 -0.136 0.000 0.894 239 P CB -0.200 31.461 31.700 -0.065 0.000 0.791 240 E N -0.397 119.765 120.200 -0.063 0.000 2.110 240 E HA -0.186 4.164 4.350 0.001 0.000 0.193 240 E C 1.674 178.225 176.600 -0.082 0.000 0.988 240 E CA 1.062 57.429 56.400 -0.055 0.000 0.804 240 E CB -0.975 28.707 29.700 -0.029 0.000 0.745 240 E HN 0.158 nan 8.360 nan 0.000 0.458 241 D N 0.745 121.092 120.400 -0.088 0.000 2.178 241 D HA -0.099 4.542 4.640 0.001 0.000 0.201 241 D C 2.031 178.212 176.300 -0.198 0.000 0.980 241 D CA 0.689 54.612 54.000 -0.129 0.000 0.842 241 D CB 0.006 40.742 40.800 -0.107 0.000 0.948 241 D HN 0.084 nan 8.370 nan 0.000 0.472 242 V N 1.210 121.021 119.914 -0.171 0.000 2.307 242 V HA -0.189 3.932 4.120 0.001 0.000 0.245 242 V C 2.285 178.256 176.094 -0.206 0.000 1.045 242 V CA 0.963 63.149 62.300 -0.191 0.000 1.024 242 V CB -0.167 31.531 31.823 -0.208 0.000 0.651 242 V HN 0.209 nan 8.190 nan 0.000 0.449 243 I N -0.371 120.079 120.570 -0.200 0.000 2.546 243 I HA -0.126 4.045 4.170 0.001 0.000 0.255 243 I C 2.320 178.398 176.117 -0.065 0.000 1.163 243 I CA 1.271 62.468 61.300 -0.171 0.000 1.457 243 I CB -1.221 36.698 38.000 -0.135 0.000 1.092 243 I HN 0.361 nan 8.210 nan 0.000 0.434 244 K N 1.384 121.743 120.400 -0.069 0.000 2.026 244 K HA -0.111 4.210 4.320 0.001 0.000 0.208 244 K C 2.284 178.863 176.600 -0.035 0.000 1.048 244 K CA 1.615 57.877 56.287 -0.040 0.000 0.929 244 K CB -0.150 32.315 32.500 -0.059 0.000 0.713 244 K HN 0.276 nan 8.250 nan 0.000 0.439 245 A N 1.430 124.200 122.820 -0.083 0.000 1.940 245 A HA -0.132 4.188 4.320 0.001 0.000 0.219 245 A C 2.007 179.597 177.584 0.009 0.000 1.176 245 A CA 1.292 53.289 52.037 -0.066 0.000 0.631 245 A CB -0.618 18.301 19.000 -0.135 0.000 0.814 245 A HN 0.196 nan 8.150 nan 0.000 0.446 246 L N -1.021 120.216 121.223 0.023 0.000 2.551 246 L HA -0.055 4.286 4.340 0.001 0.000 0.228 246 L C 2.727 179.797 176.870 0.333 0.000 1.153 246 L CA 0.468 55.379 54.840 0.119 0.000 0.851 246 L CB -0.401 41.644 42.059 -0.023 0.000 0.959 246 L HN 0.461 nan 8.230 nan 0.000 0.451 247 A N 0.272 123.236 122.820 0.240 0.000 1.878 247 A HA -0.054 4.267 4.320 0.001 0.000 0.213 247 A C 0.865 178.491 177.584 0.069 0.000 1.192 247 A CA 0.753 52.941 52.037 0.251 0.000 0.619 247 A CB -0.290 18.790 19.000 0.133 0.000 0.837 247 A HN 0.455 nan 8.150 nan 0.000 0.446 248 D N 0.000 120.425 120.400 0.041 0.000 6.856 248 D HA 0.000 4.641 4.640 0.001 0.000 0.175 248 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 248 D CB 0.000 40.794 40.800 -0.011 0.000 0.688 248 D HN 0.000 nan 8.370 nan 0.000 0.683