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 3hm4_1_A DATA FIRST_RESID 3 DATA SEQUENCE SSGIEIAKPF VTATTNVLST XAGIQPIPGQ PYVKKNNVAK GDVSAVVGIT DATA SEQUENCE GHKNGSISVT FTKQCAIAVV KAXLGDDIQD IIQDTKDAVG EVTNXISGQA DATA SEQUENCE RAALSEXGXT FQGATPSVIX GDGHTISHVT KSPVIAIPFK TNHGEFTVEF DATA SEQUENCE CLE 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.618 174.600 0.030 0.000 1.055 3 S CA 0.000 58.224 58.200 0.039 0.000 1.107 3 S CB 0.000 63.215 63.200 0.026 0.000 0.593 4 S N 0.831 116.539 115.700 0.014 0.000 2.453 4 S HA 0.393 4.862 4.470 -0.000 0.000 0.231 4 S C 1.712 176.297 174.600 -0.027 0.000 1.005 4 S CA 1.721 59.909 58.200 -0.021 0.000 0.949 4 S CB 0.061 63.233 63.200 -0.046 0.000 0.774 4 S HN 1.969 nan 8.310 nan 0.000 0.510 5 G N 0.922 109.748 108.800 0.043 0.000 2.218 5 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.216 5 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.216 5 G C 0.585 175.600 174.900 0.191 0.000 0.994 5 G CA 0.130 45.314 45.100 0.140 0.000 0.637 5 G HN 0.522 nan 8.290 nan 0.000 0.505 6 I N 0.966 121.573 120.570 0.062 0.000 2.335 6 I HA -0.074 4.095 4.170 -0.000 0.000 0.251 6 I C 2.413 178.617 176.117 0.144 0.000 1.129 6 I CA 1.802 63.149 61.300 0.078 0.000 1.402 6 I CB 0.044 38.046 38.000 0.004 0.000 1.069 6 I HN 0.190 nan 8.210 nan 0.000 0.424 7 E N 0.700 120.975 120.200 0.124 0.000 2.333 7 E HA -0.144 4.205 4.350 -0.000 0.000 0.198 7 E C 1.433 178.116 176.600 0.139 0.000 1.007 7 E CA 0.832 57.299 56.400 0.112 0.000 0.845 7 E CB -0.068 29.684 29.700 0.086 0.000 0.766 7 E HN 0.570 nan 8.360 nan 0.000 0.507 8 I N -3.176 117.519 120.570 0.208 0.000 3.816 8 I HA 0.349 4.518 4.170 -0.000 0.000 0.334 8 I C 1.269 177.532 176.117 0.243 0.000 1.551 8 I CA -0.219 61.196 61.300 0.192 0.000 1.153 8 I CB -0.614 37.496 38.000 0.184 0.000 1.197 8 I HN -0.238 nan 8.210 nan 0.000 0.439 9 A N 1.362 124.368 122.820 0.311 0.000 1.972 9 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 9 A C 2.386 180.104 177.584 0.224 0.000 1.169 9 A CA 1.803 54.058 52.037 0.364 0.000 0.635 9 A CB -0.453 18.747 19.000 0.333 0.000 0.810 9 A HN 0.412 nan 8.150 nan 0.000 0.446 10 K N 0.013 120.485 120.400 0.121 0.000 2.044 10 K HA -0.112 4.208 4.320 -0.000 0.000 0.210 10 K C -0.510 176.090 176.600 -0.000 0.000 1.049 10 K CA 1.789 58.112 56.287 0.060 0.000 0.927 10 K CB -1.685 30.835 32.500 0.033 0.000 0.713 10 K HN 0.639 nan 8.250 nan 0.000 0.443 11 P HA -0.090 nan 4.420 nan 0.000 0.218 11 P C 1.256 178.364 177.300 -0.321 0.000 1.149 11 P CA 1.384 64.325 63.100 -0.265 0.000 0.817 11 P CB -0.243 31.198 31.700 -0.432 0.000 0.785 12 F N -0.366 119.473 119.950 -0.185 0.000 2.163 12 F HA -0.100 4.427 4.527 -0.001 0.000 0.297 12 F C 2.557 178.369 175.800 0.020 0.000 1.094 12 F CA 0.904 58.809 58.000 -0.158 0.000 1.290 12 F CB -1.583 37.210 39.000 -0.346 0.000 1.017 12 F HN -0.293 nan 8.300 nan 0.000 0.483 13 V N -0.556 119.513 119.914 0.258 0.000 2.307 13 V HA -0.263 3.857 4.120 -0.000 0.000 0.245 13 V C 2.286 178.528 176.094 0.247 0.000 1.045 13 V CA 2.391 64.873 62.300 0.304 0.000 1.024 13 V CB -1.107 30.838 31.823 0.203 0.000 0.651 13 V HN 0.355 nan 8.190 nan 0.000 0.449 14 T N 0.510 115.141 114.554 0.129 0.000 2.720 14 T HA -0.179 4.170 4.350 -0.000 0.000 0.268 14 T C 2.073 176.822 174.700 0.082 0.000 1.037 14 T CA 1.696 63.851 62.100 0.092 0.000 1.144 14 T CB -0.470 68.419 68.868 0.035 0.000 0.864 14 T HN 0.564 nan 8.240 nan 0.000 0.444 15 A N 1.320 124.166 122.820 0.043 0.000 1.883 15 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 15 A C 2.573 180.193 177.584 0.059 0.000 1.186 15 A CA 2.202 54.253 52.037 0.023 0.000 0.624 15 A CB -1.317 17.665 19.000 -0.030 0.000 0.822 15 A HN 0.479 nan 8.150 nan 0.000 0.444 16 T N -0.144 114.474 114.554 0.106 0.000 2.708 16 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 16 T C 2.036 176.792 174.700 0.093 0.000 1.037 16 T CA 2.002 64.145 62.100 0.073 0.000 1.146 16 T CB -0.632 68.288 68.868 0.086 0.000 0.865 16 T HN 0.578 nan 8.240 nan 0.000 0.435 17 T N 1.960 116.655 114.554 0.234 0.000 2.708 17 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 17 T C 2.027 176.818 174.700 0.151 0.000 1.037 17 T CA 1.483 63.747 62.100 0.274 0.000 1.146 17 T CB -0.511 68.544 68.868 0.312 0.000 0.865 17 T HN 0.346 nan 8.240 nan 0.000 0.435 18 N N 0.743 119.506 118.700 0.106 0.000 2.084 18 N HA -0.094 4.646 4.740 -0.000 0.000 0.190 18 N C 1.737 177.275 175.510 0.047 0.000 1.030 18 N CA 1.122 54.212 53.050 0.067 0.000 0.849 18 N CB -0.520 37.994 38.487 0.045 0.000 1.012 18 N HN 0.171 nan 8.380 nan 0.000 0.423 19 V N 0.699 120.633 119.914 0.033 0.000 2.295 19 V HA -0.169 3.950 4.120 -0.000 0.000 0.246 19 V C 2.306 178.403 176.094 0.005 0.000 1.049 19 V CA 1.077 63.383 62.300 0.010 0.000 1.024 19 V CB -0.559 31.261 31.823 -0.006 0.000 0.648 19 V HN 0.362 nan 8.190 nan 0.000 0.447 20 L N -0.119 121.106 121.223 0.004 0.000 2.083 20 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 20 L C 2.669 179.570 176.870 0.051 0.000 1.083 20 L CA 2.226 57.069 54.840 0.004 0.000 0.752 20 L CB -1.529 40.519 42.059 -0.018 0.000 0.899 20 L HN 0.444 nan 8.230 nan 0.000 0.433 21 S N -0.638 115.108 115.700 0.076 0.000 2.348 21 S HA -0.102 4.367 4.470 -0.000 0.000 0.221 21 S C 1.340 175.970 174.600 0.051 0.000 1.033 21 S CA 1.247 59.495 58.200 0.079 0.000 1.010 21 S CB -0.239 63.014 63.200 0.088 0.000 0.891 21 S HN 0.681 nan 8.310 nan 0.000 0.442 25 G N 1.011 109.842 108.800 0.052 0.000 2.203 25 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.263 25 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.263 25 G C 0.798 175.763 174.900 0.109 0.000 1.012 25 G CA 1.044 46.186 45.100 0.070 0.000 0.749 25 G HN 1.827 nan 8.290 nan 0.000 0.512 26 I N -3.259 117.393 120.570 0.136 0.000 3.735 26 I HA 0.344 4.514 4.170 -0.000 0.000 0.310 26 I C 0.914 177.135 176.117 0.175 0.000 1.270 26 I CA 0.580 61.999 61.300 0.199 0.000 1.207 26 I CB -0.111 38.036 38.000 0.244 0.000 1.013 26 I HN 0.274 nan 8.210 nan 0.000 0.452 27 Q N 1.284 121.171 119.800 0.144 0.000 2.454 27 Q HA -0.112 4.227 4.340 -0.000 0.000 0.341 27 Q C -2.090 174.016 176.000 0.177 0.000 1.437 27 Q CA -0.162 55.720 55.803 0.132 0.000 0.935 27 Q CB -1.321 27.472 28.738 0.091 0.000 1.164 27 Q HN 0.485 nan 8.270 nan 0.000 0.373 28 P HA 0.139 nan 4.420 nan 0.000 0.271 28 P C -0.211 177.282 177.300 0.321 0.000 1.216 28 P CA 0.489 63.813 63.100 0.373 0.000 0.771 28 P CB 0.624 32.609 31.700 0.474 0.000 0.864 29 I N 5.497 126.218 120.570 0.251 0.000 2.420 29 I HA 0.269 4.439 4.170 -0.000 0.000 0.282 29 I C -2.197 173.787 176.117 -0.221 0.000 1.019 29 I CA -2.780 58.547 61.300 0.046 0.000 1.130 29 I CB 2.296 40.303 38.000 0.011 0.000 1.262 29 I HN 0.102 nan 8.210 nan 0.000 0.454 30 P HA 0.187 nan 4.420 nan 0.000 0.279 30 P C 0.128 177.127 177.300 -0.502 0.000 1.239 30 P CA 0.066 62.532 63.100 -1.057 0.000 0.789 30 P CB 1.401 32.534 31.700 -0.945 0.000 0.933 31 G N 1.645 110.173 108.800 -0.454 0.000 2.510 31 G HA2 0.257 4.217 3.960 -0.000 0.000 0.280 31 G HA3 0.257 4.217 3.960 -0.000 0.000 0.280 31 G C -0.505 174.298 174.900 -0.161 0.000 1.386 31 G CA -0.282 44.683 45.100 -0.224 0.000 1.047 31 G HN 0.476 nan 8.290 nan 0.000 0.527 32 Q N 0.279 120.038 119.800 -0.068 0.000 2.304 32 Q HA 0.361 4.700 4.340 -0.000 0.000 0.260 32 Q C -2.228 173.799 176.000 0.046 0.000 0.965 32 Q CA -1.233 54.561 55.803 -0.016 0.000 0.898 32 Q CB 0.961 29.698 28.738 -0.001 0.000 1.196 32 Q HN 0.118 nan 8.270 nan 0.000 0.402 33 P HA 0.081 nan 4.420 nan 0.000 0.269 33 P C -1.613 175.737 177.300 0.083 0.000 1.209 33 P CA 0.187 63.295 63.100 0.014 0.000 0.776 33 P CB 0.234 31.943 31.700 0.014 0.000 0.876 34 Y N -1.202 119.055 120.300 -0.072 0.000 2.588 34 Y HA 0.625 5.175 4.550 -0.000 0.000 0.343 34 Y C -1.144 174.692 175.900 -0.106 0.000 1.065 34 Y CA -1.750 56.305 58.100 -0.076 0.000 1.038 34 Y CB 0.483 38.903 38.460 -0.066 0.000 1.297 34 Y HN -0.022 nan 8.280 nan 0.000 0.467 35 V N 3.523 123.453 119.914 0.026 0.000 2.470 35 V HA 0.153 4.273 4.120 -0.000 0.000 0.276 35 V C 0.098 176.222 176.094 0.050 0.000 1.040 35 V CA -0.755 61.505 62.300 -0.066 0.000 1.008 35 V CB 0.353 32.153 31.823 -0.039 0.000 0.990 35 V HN 0.693 nan 8.190 nan 0.000 0.477 36 K N 4.719 125.068 120.400 -0.086 0.000 2.451 36 K HA 0.146 4.466 4.320 -0.000 0.000 0.280 36 K C 0.558 177.190 176.600 0.054 0.000 1.020 36 K CA -0.240 56.075 56.287 0.048 0.000 1.008 36 K CB 0.673 33.150 32.500 -0.039 0.000 0.917 36 K HN 0.453 nan 8.250 nan 0.000 0.478 37 K N 1.303 121.758 120.400 0.090 0.000 2.370 37 K HA 0.103 4.422 4.320 -0.000 0.000 0.194 37 K C 0.265 176.884 176.600 0.032 0.000 1.070 37 K CA 0.321 56.634 56.287 0.042 0.000 0.998 37 K CB 0.243 32.762 32.500 0.032 0.000 0.911 37 K HN 0.516 nan 8.250 nan 0.000 0.533 38 N N 2.597 121.324 118.700 0.045 0.000 2.513 38 N HA -0.000 4.739 4.740 -0.000 0.000 0.274 38 N C 0.660 176.187 175.510 0.029 0.000 1.189 38 N CA 0.061 53.130 53.050 0.033 0.000 0.975 38 N CB 0.776 39.286 38.487 0.039 0.000 1.157 38 N HN 0.132 nan 8.380 nan 0.000 0.465 39 N N -0.765 117.948 118.700 0.022 0.000 2.398 39 N HA -0.016 4.724 4.740 -0.000 0.000 0.188 39 N C -0.037 175.488 175.510 0.024 0.000 1.122 39 N CA 0.017 53.080 53.050 0.020 0.000 0.866 39 N CB 0.035 38.530 38.487 0.014 0.000 0.970 39 N HN 0.274 nan 8.380 nan 0.000 0.462 40 V N -4.516 115.415 119.914 0.028 0.000 3.007 40 V HA 0.935 5.055 4.120 -0.000 0.000 0.311 40 V C -0.843 175.272 176.094 0.035 0.000 1.120 40 V CA -1.533 60.784 62.300 0.028 0.000 0.980 40 V CB 1.312 33.147 31.823 0.020 0.000 1.033 40 V HN 0.154 nan 8.190 nan 0.000 0.429 41 A N 2.451 125.292 122.820 0.035 0.000 2.276 41 A HA 0.782 5.102 4.320 -0.000 0.000 0.316 41 A C -0.267 177.315 177.584 -0.002 0.000 1.229 41 A CA -0.661 51.395 52.037 0.032 0.000 0.851 41 A CB 1.030 20.059 19.000 0.048 0.000 1.165 41 A HN 0.985 nan 8.150 nan 0.000 0.513 42 K N 2.322 122.706 120.400 -0.027 0.000 2.274 42 K HA 0.648 4.968 4.320 -0.000 0.000 0.262 42 K C 0.078 176.600 176.600 -0.130 0.000 0.961 42 K CA 0.023 56.258 56.287 -0.087 0.000 0.833 42 K CB 1.453 33.924 32.500 -0.048 0.000 1.102 42 K HN 1.050 nan 8.250 nan 0.000 0.436 43 G N 1.956 110.574 108.800 -0.303 0.000 2.494 43 G HA2 0.096 4.056 3.960 -0.000 0.000 0.308 43 G HA3 0.096 4.056 3.960 -0.000 0.000 0.308 43 G C -0.885 173.764 174.900 -0.417 0.000 1.263 43 G CA -0.446 44.505 45.100 -0.248 0.000 0.840 43 G HN 0.549 nan 8.290 nan 0.000 0.479 44 D N -1.353 118.988 120.400 -0.098 0.000 2.470 44 D HA 0.252 4.892 4.640 -0.000 0.000 0.238 44 D C 0.403 176.860 176.300 0.262 0.000 1.054 44 D CA 0.716 54.752 54.000 0.061 0.000 0.896 44 D CB 1.764 42.604 40.800 0.068 0.000 1.118 44 D HN 0.199 nan 8.370 nan 0.000 0.497 45 V N 0.974 121.073 119.914 0.309 0.000 2.623 45 V HA 0.452 4.572 4.120 -0.000 0.000 0.304 45 V C -0.459 175.893 176.094 0.431 0.000 1.054 45 V CA -0.552 61.941 62.300 0.321 0.000 0.882 45 V CB 2.188 34.083 31.823 0.119 0.000 1.002 45 V HN -0.094 nan 8.190 nan 0.000 0.424 46 S N 2.241 118.163 115.700 0.369 0.000 2.634 46 S HA 0.972 5.442 4.470 -0.000 0.000 0.296 46 S C -0.355 174.353 174.600 0.181 0.000 1.104 46 S CA -0.393 57.995 58.200 0.313 0.000 0.920 46 S CB 2.167 65.575 63.200 0.347 0.000 1.111 46 S HN 1.189 nan 8.310 nan 0.000 0.493 47 A N 0.685 123.602 122.820 0.161 0.000 2.539 47 A HA 0.909 5.229 4.320 -0.000 0.000 0.296 47 A C -1.419 176.210 177.584 0.075 0.000 1.073 47 A CA -0.797 51.298 52.037 0.097 0.000 0.700 47 A CB 1.667 20.732 19.000 0.109 0.000 1.296 47 A HN 0.850 nan 8.150 nan 0.000 0.405 48 V N 1.015 120.959 119.914 0.049 0.000 3.012 48 V HA 0.804 4.924 4.120 -0.000 0.000 0.307 48 V C -1.660 174.464 176.094 0.050 0.000 1.166 48 V CA -0.377 61.954 62.300 0.052 0.000 0.974 48 V CB 1.947 33.775 31.823 0.009 0.000 1.040 48 V HN 1.697 nan 8.190 nan 0.000 0.428 49 V N 5.406 125.363 119.914 0.071 0.000 2.711 49 V HA 0.866 4.986 4.120 -0.000 0.000 0.304 49 V C 0.247 176.385 176.094 0.074 0.000 1.097 49 V CA 0.446 62.782 62.300 0.061 0.000 0.906 49 V CB 1.790 33.645 31.823 0.054 0.000 1.015 49 V HN 1.290 nan 8.190 nan 0.000 0.427 50 G N 6.035 114.873 108.800 0.064 0.000 2.476 50 G HA2 0.646 4.605 3.960 -0.000 0.000 0.269 50 G HA3 0.646 4.605 3.960 -0.000 0.000 0.269 50 G C -0.521 174.425 174.900 0.076 0.000 1.195 50 G CA -0.274 44.870 45.100 0.072 0.000 0.843 50 G HN 1.330 nan 8.290 nan 0.000 0.545 51 I N -1.076 119.546 120.570 0.087 0.000 2.730 51 I HA 0.873 5.042 4.170 -0.000 0.000 0.298 51 I C -0.320 175.910 176.117 0.187 0.000 1.089 51 I CA -0.936 60.437 61.300 0.123 0.000 1.041 51 I CB 2.800 40.829 38.000 0.048 0.000 1.235 51 I HN 0.591 nan 8.210 nan 0.000 0.423 52 T N 1.099 115.806 114.554 0.256 0.000 2.900 52 T HA 0.954 5.304 4.350 -0.000 0.000 0.295 52 T C -0.199 174.628 174.700 0.212 0.000 1.044 52 T CA -0.135 62.091 62.100 0.210 0.000 0.995 52 T CB 1.846 70.779 68.868 0.108 0.000 1.072 52 T HN 1.450 nan 8.240 nan 0.000 0.473 53 G N 1.315 110.142 108.800 0.044 0.000 2.498 53 G HA2 0.181 4.141 3.960 -0.000 0.000 0.181 53 G HA3 0.181 4.141 3.960 -0.000 0.000 0.181 53 G C 0.573 175.363 174.900 -0.183 0.000 1.169 53 G CA 0.185 45.147 45.100 -0.230 0.000 0.992 53 G HN 1.058 nan 8.290 nan 0.000 0.490 54 H N 0.835 119.718 119.070 -0.311 0.000 2.422 54 H HA 0.142 4.698 4.556 -0.001 0.000 0.298 54 H C 0.443 175.762 175.328 -0.014 0.000 1.098 54 H CA 1.421 57.389 56.048 -0.133 0.000 1.315 54 H CB 0.125 29.807 29.762 -0.133 0.000 1.382 54 H HN 0.306 nan 8.280 nan 0.000 0.523 55 K N 0.722 120.821 120.400 -0.501 0.000 2.395 55 K HA 0.345 4.664 4.320 -0.000 0.000 0.247 55 K C -0.589 176.036 176.600 0.041 0.000 0.973 55 K CA -1.000 55.169 56.287 -0.196 0.000 0.828 55 K CB 1.864 34.220 32.500 -0.240 0.000 1.272 55 K HN 0.081 nan 8.250 nan 0.000 0.439 56 N N -0.078 118.661 118.700 0.065 0.000 2.384 56 N HA 0.642 5.382 4.740 -0.000 0.000 0.301 56 N C -0.446 175.116 175.510 0.087 0.000 1.133 56 N CA -0.445 52.669 53.050 0.106 0.000 0.853 56 N CB 2.039 40.567 38.487 0.068 0.000 1.241 56 N HN 0.830 nan 8.380 nan 0.000 0.502 57 G N -0.917 107.935 108.800 0.087 0.000 2.510 57 G HA2 0.479 4.439 3.960 -0.000 0.000 0.277 57 G HA3 0.479 4.439 3.960 -0.000 0.000 0.277 57 G C -1.646 173.293 174.900 0.065 0.000 1.223 57 G CA -0.214 44.919 45.100 0.055 0.000 0.887 57 G HN 0.549 nan 8.290 nan 0.000 0.485 58 S N -1.451 114.276 115.700 0.045 0.000 2.547 58 S HA 0.694 5.163 4.470 -0.000 0.000 0.270 58 S C -1.768 172.868 174.600 0.059 0.000 1.150 58 S CA -0.642 57.617 58.200 0.099 0.000 0.850 58 S CB 1.258 64.600 63.200 0.236 0.000 1.118 58 S HN 0.725 nan 8.310 nan 0.000 0.461 59 I N 3.237 123.875 120.570 0.113 0.000 2.436 59 I HA 0.530 4.699 4.170 -0.000 0.000 0.289 59 I C -0.120 176.093 176.117 0.159 0.000 1.010 59 I CA -0.500 60.863 61.300 0.105 0.000 1.098 59 I CB 2.155 40.233 38.000 0.129 0.000 1.266 59 I HN 0.672 nan 8.210 nan 0.000 0.434 60 S N 5.038 120.844 115.700 0.177 0.000 2.634 60 S HA 0.876 5.345 4.470 -0.000 0.000 0.296 60 S C -0.927 173.729 174.600 0.094 0.000 1.104 60 S CA -0.725 57.572 58.200 0.161 0.000 0.920 60 S CB 2.411 65.746 63.200 0.224 0.000 1.111 60 S HN 0.292 nan 8.310 nan 0.000 0.493 61 V N 1.255 121.197 119.914 0.048 0.000 2.686 61 V HA 0.602 4.721 4.120 -0.000 0.000 0.306 61 V C -0.665 175.386 176.094 -0.072 0.000 1.065 61 V CA -0.471 61.780 62.300 -0.080 0.000 0.894 61 V CB 2.012 33.677 31.823 -0.264 0.000 1.004 61 V HN 1.054 nan 8.190 nan 0.000 0.424 62 T N 5.375 119.869 114.554 -0.099 0.000 2.791 62 T HA 0.656 5.005 4.350 -0.000 0.000 0.288 62 T C -0.745 173.926 174.700 -0.048 0.000 0.999 62 T CA -0.090 62.019 62.100 0.015 0.000 0.952 62 T CB 0.429 69.329 68.868 0.053 0.000 0.938 62 T HN 0.293 nan 8.240 nan 0.000 0.444 63 F N 2.309 122.334 119.950 0.125 0.000 2.422 63 F HA 0.447 4.973 4.527 -0.001 0.000 0.333 63 F C 1.554 177.411 175.800 0.094 0.000 1.095 63 F CA -0.966 57.116 58.000 0.137 0.000 1.038 63 F CB 1.163 40.202 39.000 0.064 0.000 1.156 63 F HN 0.477 nan 8.300 nan 0.000 0.483 64 T N -1.112 113.618 114.554 0.293 0.000 2.856 64 T HA 0.091 4.441 4.350 -0.000 0.000 0.306 64 T C 1.223 176.030 174.700 0.180 0.000 1.062 64 T CA -0.635 61.577 62.100 0.187 0.000 1.083 64 T CB 0.987 69.948 68.868 0.156 0.000 0.984 64 T HN 0.813 nan 8.240 nan 0.000 0.542 65 K N 0.882 121.348 120.400 0.111 0.000 2.032 65 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 65 K C 2.442 179.082 176.600 0.068 0.000 1.048 65 K CA 1.708 58.041 56.287 0.077 0.000 0.927 65 K CB -0.257 32.275 32.500 0.054 0.000 0.712 65 K HN 0.760 nan 8.250 nan 0.000 0.441 66 Q N -0.023 119.829 119.800 0.086 0.000 2.045 66 Q HA -0.256 4.084 4.340 -0.000 0.000 0.206 66 Q C 2.436 178.498 176.000 0.103 0.000 0.991 66 Q CA 2.021 57.880 55.803 0.093 0.000 0.851 66 Q CB -0.316 28.495 28.738 0.122 0.000 0.911 66 Q HN 0.511 nan 8.270 nan 0.000 0.418 67 C N -0.259 119.141 119.300 0.166 0.000 2.446 67 C HA -0.037 4.423 4.460 -0.000 0.000 0.277 67 C C 2.827 177.839 174.990 0.036 0.000 1.275 67 C CA 0.877 60.021 59.018 0.211 0.000 1.727 67 C CB -1.089 26.897 27.740 0.409 0.000 2.010 67 C HN 0.618 nan 8.230 nan 0.000 0.486 68 A N 0.362 123.150 122.820 -0.053 0.000 1.908 68 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 68 A C 2.064 179.512 177.584 -0.227 0.000 1.181 68 A CA 1.988 53.818 52.037 -0.345 0.000 0.627 68 A CB -0.709 18.136 19.000 -0.259 0.000 0.818 68 A HN 0.669 nan 8.150 nan 0.000 0.445 69 I N -0.340 120.163 120.570 -0.112 0.000 2.226 69 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 69 I C 2.963 179.001 176.117 -0.131 0.000 1.100 69 I CA 1.055 62.294 61.300 -0.101 0.000 1.374 69 I CB -0.335 37.632 38.000 -0.056 0.000 1.057 69 I HN 0.365 nan 8.210 nan 0.000 0.413 70 A N 0.347 123.085 122.820 -0.136 0.000 1.933 70 A HA -0.139 4.180 4.320 -0.000 0.000 0.218 70 A C 2.423 179.900 177.584 -0.178 0.000 1.175 70 A CA 1.624 53.525 52.037 -0.225 0.000 0.628 70 A CB -0.878 17.947 19.000 -0.293 0.000 0.814 70 A HN 0.246 nan 8.150 nan 0.000 0.444 71 V N -0.439 119.375 119.914 -0.166 0.000 2.295 71 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 71 V C 2.572 178.565 176.094 -0.168 0.000 1.049 71 V CA 1.985 64.178 62.300 -0.179 0.000 1.024 71 V CB -0.790 30.853 31.823 -0.300 0.000 0.648 71 V HN 0.371 nan 8.190 nan 0.000 0.447 72 V N -0.241 119.565 119.914 -0.181 0.000 2.343 72 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 72 V C 2.435 178.464 176.094 -0.108 0.000 1.051 72 V CA 2.060 64.275 62.300 -0.141 0.000 1.036 72 V CB -0.712 31.031 31.823 -0.134 0.000 0.654 72 V HN 0.536 nan 8.190 nan 0.000 0.451 73 K N 0.204 120.536 120.400 -0.113 0.000 2.057 73 K HA 0.035 4.355 4.320 -0.000 0.000 0.206 73 K C 1.294 177.843 176.600 -0.086 0.000 1.050 73 K CA 0.975 57.205 56.287 -0.096 0.000 0.935 73 K CB -0.279 32.154 32.500 -0.111 0.000 0.715 73 K HN 0.500 nan 8.250 nan 0.000 0.439 77 G N -0.268 108.507 108.800 -0.043 0.000 2.640 77 G HA2 0.135 4.095 3.960 -0.000 0.000 0.686 77 G HA3 0.135 4.095 3.960 -0.000 0.000 0.686 77 G C 0.050 174.925 174.900 -0.042 0.000 1.229 77 G CA 0.129 45.207 45.100 -0.037 0.000 0.796 77 G HN 0.060 nan 8.290 nan 0.000 0.654 78 D N 0.376 120.753 120.400 -0.038 0.000 2.190 78 D HA 0.064 4.704 4.640 -0.000 0.000 0.200 78 D C 1.080 177.359 176.300 -0.035 0.000 0.992 78 D CA 2.107 56.083 54.000 -0.040 0.000 0.854 78 D CB -0.515 40.267 40.800 -0.029 0.000 0.936 78 D HN 1.032 nan 8.370 nan 0.000 0.462 79 D N -0.529 119.854 120.400 -0.028 0.000 2.339 79 D HA 0.372 5.011 4.640 -0.000 0.000 0.241 79 D C -0.326 175.957 176.300 -0.029 0.000 1.183 79 D CA -0.627 53.358 54.000 -0.025 0.000 0.859 79 D CB 0.769 41.558 40.800 -0.018 0.000 1.067 79 D HN 0.495 nan 8.370 nan 0.000 0.484 80 I N 2.228 122.780 120.570 -0.030 0.000 2.312 80 I HA 0.029 4.199 4.170 -0.000 0.000 0.291 80 I C 1.742 177.843 176.117 -0.028 0.000 1.031 80 I CA -0.462 60.818 61.300 -0.034 0.000 1.293 80 I CB 1.421 39.397 38.000 -0.039 0.000 1.403 80 I HN 0.445 nan 8.210 nan 0.000 0.484 81 Q N 4.062 123.846 119.800 -0.028 0.000 2.020 81 Q HA -0.176 4.163 4.340 -0.000 0.000 0.202 81 Q C 0.067 176.054 176.000 -0.022 0.000 0.982 81 Q CA 1.559 57.348 55.803 -0.023 0.000 0.838 81 Q CB 0.381 29.106 28.738 -0.023 0.000 0.899 81 Q HN 0.673 nan 8.270 nan 0.000 0.423 82 D N -1.003 119.381 120.400 -0.026 0.000 2.452 82 D HA 0.021 4.661 4.640 -0.000 0.000 0.226 82 D C 0.015 176.298 176.300 -0.029 0.000 1.366 82 D CA -0.302 53.683 54.000 -0.024 0.000 0.986 82 D CB 0.776 41.563 40.800 -0.022 0.000 1.420 82 D HN 0.184 nan 8.370 nan 0.000 0.583 83 I N 4.375 124.928 120.570 -0.029 0.000 2.208 83 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 83 I C 1.625 177.720 176.117 -0.036 0.000 1.097 83 I CA 1.332 62.611 61.300 -0.035 0.000 1.363 83 I CB -0.034 37.949 38.000 -0.029 0.000 1.051 83 I HN 0.541 nan 8.210 nan 0.000 0.413 84 I N -0.117 120.436 120.570 -0.029 0.000 2.163 84 I HA -0.261 3.909 4.170 -0.000 0.000 0.240 84 I C 2.492 178.589 176.117 -0.033 0.000 1.081 84 I CA 1.440 62.722 61.300 -0.029 0.000 1.353 84 I CB -1.748 36.239 38.000 -0.022 0.000 1.054 84 I HN 0.326 nan 8.210 nan 0.000 0.407 85 Q N 1.245 121.027 119.800 -0.030 0.000 2.084 85 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 85 Q C 1.724 177.701 176.000 -0.038 0.000 0.978 85 Q CA 1.838 57.623 55.803 -0.031 0.000 0.844 85 Q CB -0.126 28.596 28.738 -0.026 0.000 0.898 85 Q HN 0.414 nan 8.270 nan 0.000 0.426 86 D N -1.141 119.233 120.400 -0.043 0.000 2.149 86 D HA -0.086 4.553 4.640 -0.000 0.000 0.201 86 D C 1.651 177.909 176.300 -0.069 0.000 0.972 86 D CA 1.558 55.527 54.000 -0.052 0.000 0.835 86 D CB -0.327 40.441 40.800 -0.052 0.000 0.966 86 D HN 0.282 nan 8.370 nan 0.000 0.476 87 T N 0.886 115.397 114.554 -0.072 0.000 2.708 87 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 87 T C 1.837 176.489 174.700 -0.082 0.000 1.037 87 T CA 1.267 63.312 62.100 -0.093 0.000 1.146 87 T CB -0.029 68.789 68.868 -0.084 0.000 0.865 87 T HN 0.169 nan 8.240 nan 0.000 0.435 88 K N 0.827 121.192 120.400 -0.058 0.000 2.020 88 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 88 K C 1.838 178.410 176.600 -0.046 0.000 1.050 88 K CA 1.990 58.249 56.287 -0.046 0.000 0.929 88 K CB -0.170 32.309 32.500 -0.036 0.000 0.714 88 K HN 0.181 nan 8.250 nan 0.000 0.443 89 D N 0.102 120.474 120.400 -0.047 0.000 2.097 89 D HA -0.121 4.519 4.640 -0.000 0.000 0.197 89 D C 1.837 178.106 176.300 -0.052 0.000 0.984 89 D CA 1.495 55.470 54.000 -0.043 0.000 0.826 89 D CB -0.278 40.498 40.800 -0.038 0.000 0.973 89 D HN 0.399 nan 8.370 nan 0.000 0.460 90 A N 0.580 123.357 122.820 -0.071 0.000 1.854 90 A HA -0.085 4.235 4.320 -0.000 0.000 0.214 90 A C 2.517 180.040 177.584 -0.100 0.000 1.192 90 A CA 1.112 53.097 52.037 -0.087 0.000 0.611 90 A CB -0.718 18.215 19.000 -0.112 0.000 0.832 90 A HN 0.131 nan 8.150 nan 0.000 0.442 91 V N 0.068 119.908 119.914 -0.123 0.000 2.427 91 V HA -0.123 3.997 4.120 -0.000 0.000 0.248 91 V C 2.773 178.843 176.094 -0.041 0.000 1.051 91 V CA 1.717 63.946 62.300 -0.117 0.000 1.048 91 V CB -1.374 30.352 31.823 -0.161 0.000 0.666 91 V HN 0.609 nan 8.190 nan 0.000 0.456 92 G N -0.125 108.653 108.800 -0.037 0.000 2.418 92 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 92 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 92 G C 1.511 176.403 174.900 -0.014 0.000 1.158 92 G CA 1.098 46.188 45.100 -0.017 0.000 0.771 92 G HN 0.530 nan 8.290 nan 0.000 0.545 93 E N 0.332 120.517 120.200 -0.025 0.000 2.072 93 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 93 E C 2.629 179.218 176.600 -0.018 0.000 0.985 93 E CA 0.858 57.245 56.400 -0.021 0.000 0.801 93 E CB -0.504 29.180 29.700 -0.027 0.000 0.750 93 E HN 0.158 nan 8.360 nan 0.000 0.452 94 V N 0.531 120.428 119.914 -0.027 0.000 2.282 94 V HA -0.336 3.783 4.120 -0.000 0.000 0.249 94 V C 2.292 178.385 176.094 -0.002 0.000 1.057 94 V CA 2.362 64.649 62.300 -0.022 0.000 1.032 94 V CB -0.930 30.872 31.823 -0.034 0.000 0.645 94 V HN 0.398 nan 8.190 nan 0.000 0.447 95 T N -0.780 113.781 114.554 0.011 0.000 2.777 95 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 95 T C 1.121 175.833 174.700 0.020 0.000 1.040 95 T CA 0.574 62.690 62.100 0.026 0.000 1.141 95 T CB -0.291 68.602 68.868 0.040 0.000 0.868 95 T HN 0.392 nan 8.240 nan 0.000 0.444 99 S N 1.335 117.043 115.700 0.014 0.000 2.359 99 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 99 S C 1.953 176.544 174.600 -0.015 0.000 1.035 99 S CA 2.430 60.636 58.200 0.009 0.000 1.018 99 S CB -0.548 62.668 63.200 0.025 0.000 0.876 99 S HN 0.552 nan 8.310 nan 0.000 0.448 100 G N 0.291 109.086 108.800 -0.008 0.000 2.418 100 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.217 100 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.217 100 G C 1.496 176.378 174.900 -0.029 0.000 1.158 100 G CA 0.819 45.913 45.100 -0.010 0.000 0.771 100 G HN 0.630 nan 8.290 nan 0.000 0.545 101 Q N 0.065 119.843 119.800 -0.036 0.000 2.083 101 Q HA 0.107 4.447 4.340 -0.000 0.000 0.198 101 Q C 3.016 178.955 176.000 -0.102 0.000 0.969 101 Q CA 1.015 56.788 55.803 -0.051 0.000 0.838 101 Q CB -0.196 28.522 28.738 -0.033 0.000 0.900 101 Q HN 0.469 nan 8.270 nan 0.000 0.436 102 A N 1.408 124.139 122.820 -0.149 0.000 1.898 102 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 102 A C 2.010 179.401 177.584 -0.321 0.000 1.181 102 A CA 1.187 53.028 52.037 -0.326 0.000 0.620 102 A CB -0.330 18.407 19.000 -0.439 0.000 0.819 102 A HN 0.185 nan 8.150 nan 0.000 0.442 103 R N -0.537 119.853 120.500 -0.183 0.000 2.115 103 R HA -0.005 4.335 4.340 -0.000 0.000 0.230 103 R C 2.435 178.721 176.300 -0.024 0.000 1.111 103 R CA 0.998 57.054 56.100 -0.073 0.000 0.976 103 R CB -0.411 29.901 30.300 0.018 0.000 0.870 103 R HN 0.510 nan 8.270 nan 0.000 0.445 104 A N 1.435 124.229 122.820 -0.042 0.000 1.902 104 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 104 A C 2.385 179.944 177.584 -0.041 0.000 1.181 104 A CA 1.682 53.703 52.037 -0.027 0.000 0.623 104 A CB -0.615 18.369 19.000 -0.026 0.000 0.818 104 A HN 0.378 nan 8.150 nan 0.000 0.443 105 A N -0.318 122.453 122.820 -0.082 0.000 1.902 105 A HA -0.043 4.276 4.320 -0.000 0.000 0.217 105 A C 2.169 179.704 177.584 -0.081 0.000 1.181 105 A CA 1.517 53.499 52.037 -0.092 0.000 0.623 105 A CB -0.616 18.302 19.000 -0.137 0.000 0.818 105 A HN 0.468 nan 8.150 nan 0.000 0.443 106 L N 0.458 121.621 121.223 -0.100 0.000 2.083 106 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 106 L C 3.040 179.947 176.870 0.061 0.000 1.083 106 L CA 1.586 56.421 54.840 -0.007 0.000 0.752 106 L CB -0.455 41.629 42.059 0.042 0.000 0.899 106 L HN 0.625 nan 8.230 nan 0.000 0.433 107 S N -1.079 114.651 115.700 0.051 0.000 2.399 107 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 107 S C 0.928 175.532 174.600 0.006 0.000 1.022 107 S CA 0.380 58.599 58.200 0.033 0.000 0.983 107 S CB -0.370 62.845 63.200 0.025 0.000 0.803 107 S HN 0.429 nan 8.310 nan 0.000 0.480 113 F N 2.096 122.066 119.950 0.034 0.000 2.551 113 F HA 0.599 5.125 4.527 -0.000 0.000 0.316 113 F C 0.350 176.162 175.800 0.020 0.000 1.089 113 F CA -1.031 56.989 58.000 0.034 0.000 0.915 113 F CB 1.855 40.874 39.000 0.031 0.000 1.186 113 F HN 0.252 nan 8.300 nan 0.000 0.456 114 Q N 1.192 121.114 119.800 0.203 0.000 2.221 114 Q HA 0.603 4.943 4.340 -0.000 0.000 0.242 114 Q C -0.054 176.027 176.000 0.135 0.000 0.940 114 Q CA -0.593 55.287 55.803 0.128 0.000 0.896 114 Q CB 1.865 30.651 28.738 0.081 0.000 1.226 114 Q HN 0.881 nan 8.270 nan 0.000 0.463 115 G N -0.358 108.495 108.800 0.088 0.000 2.530 115 G HA2 0.627 4.587 3.960 -0.000 0.000 0.316 115 G HA3 0.627 4.587 3.960 -0.000 0.000 0.316 115 G C -0.773 174.159 174.900 0.054 0.000 1.298 115 G CA -0.274 44.869 45.100 0.071 0.000 0.948 115 G HN 0.627 nan 8.290 nan 0.000 0.486 116 A N 1.505 124.357 122.820 0.052 0.000 2.250 116 A HA 0.803 5.123 4.320 -0.000 0.000 0.283 116 A C 1.092 178.695 177.584 0.032 0.000 1.206 116 A CA 0.117 52.178 52.037 0.040 0.000 0.840 116 A CB 0.053 19.078 19.000 0.042 0.000 1.220 116 A HN 1.319 nan 8.150 nan 0.000 0.505 117 T N -0.272 114.296 114.554 0.024 0.000 2.869 117 T HA 0.559 4.909 4.350 -0.000 0.000 0.295 117 T C -2.558 172.153 174.700 0.018 0.000 0.987 117 T CA -1.295 60.816 62.100 0.018 0.000 1.109 117 T CB 0.565 69.440 68.868 0.012 0.000 0.932 117 T HN 0.393 nan 8.240 nan 0.000 0.518 118 P HA 0.449 nan 4.420 nan 0.000 0.274 118 P C -0.688 176.616 177.300 0.008 0.000 1.246 118 P CA -0.659 62.452 63.100 0.018 0.000 0.795 118 P CB 0.608 32.320 31.700 0.020 0.000 1.006 119 S N -0.369 115.334 115.700 0.006 0.000 2.542 119 S HA 0.550 5.019 4.470 -0.000 0.000 0.293 119 S C -0.832 173.764 174.600 -0.006 0.000 1.089 119 S CA -0.613 57.583 58.200 -0.007 0.000 0.961 119 S CB 1.380 64.570 63.200 -0.017 0.000 1.062 119 S HN 0.120 nan 8.310 nan 0.000 0.483 120 V N 3.475 123.379 119.914 -0.018 0.000 2.448 120 V HA 0.559 4.679 4.120 -0.000 0.000 0.295 120 V C -0.598 175.463 176.094 -0.055 0.000 1.025 120 V CA -0.489 61.800 62.300 -0.019 0.000 0.859 120 V CB 1.214 33.025 31.823 -0.019 0.000 0.988 120 V HN 0.722 nan 8.190 nan 0.000 0.431 124 D N 0.747 121.215 120.400 0.112 0.000 2.450 124 D HA 0.424 5.064 4.640 -0.000 0.000 0.247 124 D C 1.484 177.807 176.300 0.038 0.000 1.162 124 D CA 1.718 55.757 54.000 0.066 0.000 0.879 124 D CB 1.177 42.001 40.800 0.040 0.000 1.163 124 D HN 1.481 nan 8.370 nan 0.000 0.472 125 G N 2.246 111.025 108.800 -0.036 0.000 2.179 125 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.257 125 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.257 125 G C 0.505 175.375 174.900 -0.049 0.000 1.010 125 G CA 0.592 45.655 45.100 -0.062 0.000 0.736 125 G HN 0.890 nan 8.290 nan 0.000 0.513 126 H N -0.284 118.801 119.070 0.024 0.000 2.822 126 H HA 0.533 5.089 4.556 -0.000 0.000 0.373 126 H C 0.463 175.801 175.328 0.017 0.000 1.223 126 H CA 0.731 56.789 56.048 0.017 0.000 1.436 126 H CB 0.569 30.340 29.762 0.015 0.000 1.439 126 H HN 0.545 nan 8.280 nan 0.000 0.618 127 T N -0.193 114.461 114.554 0.166 0.000 2.908 127 T HA 0.578 4.928 4.350 -0.000 0.000 0.290 127 T C -0.190 174.613 174.700 0.170 0.000 1.034 127 T CA -1.044 61.119 62.100 0.105 0.000 1.010 127 T CB 1.732 70.627 68.868 0.045 0.000 1.068 127 T HN 0.679 nan 8.240 nan 0.000 0.481 128 I N 1.125 121.759 120.570 0.107 0.000 2.545 128 I HA 0.642 4.812 4.170 -0.000 0.000 0.292 128 I C -1.146 174.950 176.117 -0.034 0.000 1.040 128 I CA -0.477 60.840 61.300 0.028 0.000 1.068 128 I CB 1.962 39.977 38.000 0.025 0.000 1.251 128 I HN 0.796 nan 8.210 nan 0.000 0.424 129 S N 5.606 121.254 115.700 -0.086 0.000 2.594 129 S HA 0.495 4.964 4.470 -0.000 0.000 0.296 129 S C -0.900 173.616 174.600 -0.140 0.000 1.124 129 S CA -0.575 57.587 58.200 -0.064 0.000 1.011 129 S CB 0.928 64.118 63.200 -0.017 0.000 1.016 129 S HN 0.523 nan 8.310 nan 0.000 0.485 130 H N 1.508 120.568 119.070 -0.017 0.000 2.722 130 H HA 0.226 4.781 4.556 -0.001 0.000 0.328 130 H C -0.443 174.872 175.328 -0.021 0.000 1.067 130 H CA 0.038 56.071 56.048 -0.024 0.000 1.447 130 H CB 0.890 30.623 29.762 -0.048 0.000 1.469 130 H HN 0.251 nan 8.280 nan 0.000 0.544 131 V N 4.549 124.511 119.914 0.080 0.000 2.304 131 V HA 0.197 4.316 4.120 -0.000 0.000 0.269 131 V C 0.554 176.678 176.094 0.049 0.000 1.036 131 V CA -0.047 62.280 62.300 0.045 0.000 0.840 131 V CB 0.965 32.801 31.823 0.022 0.000 1.036 131 V HN 0.814 nan 8.190 nan 0.000 0.466 132 T N 3.071 117.647 114.554 0.036 0.000 2.886 132 T HA 0.503 4.852 4.350 -0.000 0.000 0.330 132 T C 0.667 175.371 174.700 0.007 0.000 1.488 132 T CA 0.242 62.354 62.100 0.021 0.000 1.054 132 T CB 1.835 70.710 68.868 0.011 0.000 1.348 132 T HN 0.552 nan 8.240 nan 0.000 0.489 133 K N 1.465 121.868 120.400 0.004 0.000 2.365 133 K HA 0.387 4.707 4.320 -0.000 0.000 0.199 133 K C 1.110 177.705 176.600 -0.009 0.000 1.045 133 K CA 1.236 57.523 56.287 0.000 0.000 0.962 133 K CB -0.359 32.144 32.500 0.005 0.000 0.759 133 K HN 0.596 nan 8.250 nan 0.000 0.469 134 S N 0.936 116.624 115.700 -0.019 0.000 2.693 134 S HA 0.529 4.998 4.470 -0.000 0.000 0.276 134 S C -2.424 172.138 174.600 -0.063 0.000 1.192 134 S CA -1.267 56.912 58.200 -0.036 0.000 0.994 134 S CB 1.508 64.684 63.200 -0.041 0.000 1.012 134 S HN 0.290 nan 8.310 nan 0.000 0.550 135 P HA 0.267 nan 4.420 nan 0.000 0.272 135 P C -1.310 175.865 177.300 -0.209 0.000 1.230 135 P CA -0.376 62.653 63.100 -0.119 0.000 0.788 135 P CB 0.395 32.025 31.700 -0.116 0.000 0.949 136 V N 3.761 123.530 119.914 -0.243 0.000 2.435 136 V HA 0.278 4.398 4.120 -0.000 0.000 0.290 136 V C 0.168 175.974 176.094 -0.481 0.000 1.030 136 V CA -0.550 61.523 62.300 -0.379 0.000 0.881 136 V CB 1.167 32.826 31.823 -0.275 0.000 0.983 136 V HN 0.349 nan 8.190 nan 0.000 0.445 137 I N 4.126 124.232 120.570 -0.773 0.000 2.359 137 I HA 0.685 4.854 4.170 -0.000 0.000 0.294 137 I C 0.422 176.087 176.117 -0.753 0.000 0.987 137 I CA -0.347 60.455 61.300 -0.830 0.000 1.225 137 I CB 1.325 38.591 38.000 -1.223 0.000 1.366 137 I HN 0.698 nan 8.210 nan 0.000 0.466 138 A N 7.354 129.731 122.820 -0.739 0.000 2.350 138 A HA 0.894 5.214 4.320 -0.000 0.000 0.324 138 A C -0.786 176.471 177.584 -0.545 0.000 1.118 138 A CA -0.439 51.183 52.037 -0.691 0.000 0.783 138 A CB 1.137 19.545 19.000 -0.987 0.000 1.236 138 A HN 0.516 nan 8.150 nan 0.000 0.457 139 I N 3.393 123.858 120.570 -0.174 0.000 2.439 139 I HA 0.391 4.561 4.170 -0.000 0.000 0.283 139 I C -2.417 173.735 176.117 0.059 0.000 1.023 139 I CA -1.745 59.539 61.300 -0.027 0.000 1.100 139 I CB 2.217 40.259 38.000 0.070 0.000 1.238 139 I HN 0.397 nan 8.210 nan 0.000 0.445 140 P HA 0.415 nan 4.420 nan 0.000 0.281 140 P C -1.108 176.079 177.300 -0.189 0.000 1.249 140 P CA -0.281 62.830 63.100 0.019 0.000 0.810 140 P CB 0.996 32.736 31.700 0.066 0.000 1.008 141 F N 0.484 120.184 119.950 -0.417 0.000 2.565 141 F HA 0.439 4.966 4.527 -0.000 0.000 0.313 141 F C 0.824 176.424 175.800 -0.334 0.000 1.091 141 F CA -0.647 57.053 58.000 -0.500 0.000 0.915 141 F CB 2.354 40.657 39.000 -1.163 0.000 1.208 141 F HN 0.034 nan 8.300 nan 0.000 0.453 142 K N 0.972 121.366 120.400 -0.010 0.000 2.098 142 K HA 0.733 5.053 4.320 -0.000 0.000 0.258 142 K C -0.178 176.499 176.600 0.128 0.000 0.973 142 K CA -0.664 55.647 56.287 0.040 0.000 0.898 142 K CB 1.980 34.488 32.500 0.013 0.000 1.057 142 K HN 0.790 nan 8.250 nan 0.000 0.447 143 T N -2.280 112.363 114.554 0.149 0.000 2.778 143 T HA 0.228 4.578 4.350 -0.000 0.000 0.293 143 T C 0.425 175.179 174.700 0.090 0.000 1.144 143 T CA -0.867 61.344 62.100 0.186 0.000 1.010 143 T CB 0.830 69.885 68.868 0.312 0.000 1.325 143 T HN 0.356 nan 8.240 nan 0.000 0.515 144 N N 0.341 119.071 118.700 0.050 0.000 2.520 144 N HA -0.013 4.727 4.740 -0.000 0.000 0.185 144 N C 0.199 175.461 175.510 -0.413 0.000 1.068 144 N CA 0.802 53.751 53.050 -0.167 0.000 0.911 144 N CB -0.296 38.059 38.487 -0.221 0.000 0.961 144 N HN 0.591 nan 8.380 nan 0.000 0.446 145 H N -0.674 118.456 119.070 0.100 0.000 2.716 145 H HA 0.394 4.949 4.556 -0.000 0.000 0.230 145 H C 0.889 176.288 175.328 0.118 0.000 1.401 145 H CA 0.115 56.218 56.048 0.091 0.000 1.168 145 H CB 0.296 30.104 29.762 0.077 0.000 1.935 145 H HN 0.158 nan 8.280 nan 0.000 0.538 146 G N 1.173 110.074 108.800 0.169 0.000 2.685 146 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.387 146 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.387 146 G C -0.699 174.327 174.900 0.210 0.000 1.324 146 G CA -0.897 44.304 45.100 0.168 0.000 0.878 146 G HN 0.315 nan 8.290 nan 0.000 0.527 147 E N -0.926 119.388 120.200 0.189 0.000 2.232 147 E HA 0.774 5.124 4.350 -0.000 0.000 0.264 147 E C -0.250 176.507 176.600 0.262 0.000 0.973 147 E CA -0.442 56.054 56.400 0.161 0.000 0.849 147 E CB 1.700 31.443 29.700 0.071 0.000 1.198 147 E HN 0.871 nan 8.360 nan 0.000 0.407 148 F N -2.209 117.782 119.950 0.067 0.000 2.711 148 F HA 0.681 5.208 4.527 -0.000 0.000 0.313 148 F C -1.071 174.715 175.800 -0.023 0.000 1.141 148 F CA -0.797 57.139 58.000 -0.106 0.000 0.941 148 F CB 1.591 40.295 39.000 -0.494 0.000 1.349 148 F HN 0.153 nan 8.300 nan 0.000 0.464 149 T N 1.748 116.331 114.554 0.048 0.000 2.886 149 T HA 0.554 4.904 4.350 -0.000 0.000 0.292 149 T C -1.547 173.224 174.700 0.118 0.000 1.012 149 T CA -0.678 61.463 62.100 0.068 0.000 0.982 149 T CB 1.896 70.802 68.868 0.064 0.000 1.018 149 T HN 0.797 nan 8.240 nan 0.000 0.451 150 V N 3.145 123.162 119.914 0.172 0.000 2.472 150 V HA 0.620 4.740 4.120 -0.000 0.000 0.290 150 V C -0.734 175.397 176.094 0.063 0.000 1.037 150 V CA -0.292 62.094 62.300 0.144 0.000 0.908 150 V CB 1.405 33.361 31.823 0.221 0.000 0.985 150 V HN 0.923 nan 8.190 nan 0.000 0.454 151 E N 5.885 126.098 120.200 0.021 0.000 2.288 151 E HA 0.647 4.997 4.350 -0.000 0.000 0.268 151 E C -1.575 174.918 176.600 -0.177 0.000 0.885 151 E CA -0.477 55.841 56.400 -0.137 0.000 0.767 151 E CB 2.644 32.280 29.700 -0.108 0.000 1.220 151 E HN 0.650 nan 8.360 nan 0.000 0.427 152 F N -0.562 119.086 119.950 -0.504 0.000 2.662 152 F HA 0.791 5.318 4.527 -0.001 0.000 0.312 152 F C -1.076 174.371 175.800 -0.588 0.000 1.113 152 F CA -1.108 56.510 58.000 -0.637 0.000 0.951 152 F CB 0.999 39.398 39.000 -1.001 0.000 1.344 152 F HN 0.659 nan 8.300 nan 0.000 0.462 153 C N 1.268 120.372 119.300 -0.326 0.000 3.173 153 C HA 0.916 5.376 4.460 -0.000 0.000 0.310 153 C C -1.603 173.363 174.990 -0.041 0.000 1.306 153 C CA -1.179 57.686 59.018 -0.255 0.000 1.426 153 C CB 1.256 28.827 27.740 -0.282 0.000 1.800 153 C HN 1.146 nan 8.230 nan 0.000 0.470 154 L N 1.904 123.124 121.223 -0.005 0.000 2.455 154 L HA 0.737 5.077 4.340 -0.000 0.000 0.264 154 L C -0.334 176.550 176.870 0.023 0.000 0.968 154 L CA -0.176 54.688 54.840 0.041 0.000 0.827 154 L CB 2.144 44.263 42.059 0.099 0.000 1.317 154 L HN 1.046 nan 8.230 nan 0.000 0.407 155 E N 0.000 120.214 120.200 0.023 0.000 2.725 155 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 155 E CA 0.000 56.410 56.400 0.017 0.000 0.976 155 E CB 0.000 29.709 29.700 0.014 0.000 0.812 155 E HN 0.000 nan 8.360 nan 0.000 0.440