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 2biv_1_C DATA FIRST_RESID 32 DATA SEQUENCE DFHWEEYLKE TGSISAPSEC FRQSQIPPVN DFKVGMKLEA RDPRNATSVC DATA SEQUENCE IATVIGITGA RLRLRLDGSD NRNDFWRLVD SPDIQPVGTC EKEGDLLQPP DATA SEQUENCE LGXXXXXXXX XXXXXXXXXX XEMASATLFK KEPPKPPLNN FKVGMKLEAI DATA SEQUENCE DKKNPYLICP ATIGDVKGDE VHITFDGWSG AFDYWCKYDS RDIFPAGWCR DATA SEQUENCE LTGDVLQPPG TS 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 32 D HA 0.000 nan 4.640 nan 0.000 0.175 32 D C 0.000 176.183 176.300 -0.195 0.000 2.045 32 D CA 0.000 53.931 54.000 -0.116 0.000 0.868 32 D CB 0.000 40.722 40.800 -0.129 0.000 0.688 33 F N 1.489 121.169 119.950 -0.450 0.000 2.415 33 F HA 0.553 5.080 4.527 -0.000 0.000 0.348 33 F C -0.635 174.779 175.800 -0.644 0.000 1.119 33 F CA -0.038 57.674 58.000 -0.480 0.000 1.069 33 F CB 0.952 39.665 39.000 -0.479 0.000 1.124 33 F HN 0.310 nan 8.300 nan 0.000 0.472 34 H N 5.941 124.541 119.070 -0.784 0.000 2.823 34 H HA 0.052 4.608 4.556 -0.000 0.000 0.332 34 H C 0.047 174.992 175.328 -0.638 0.000 0.980 34 H CA -0.851 54.915 56.048 -0.470 0.000 1.286 34 H CB 0.840 30.480 29.762 -0.204 0.000 1.541 34 H HN 0.908 nan 8.280 nan 0.000 0.521 35 W N 2.416 123.540 121.300 -0.293 0.000 2.302 35 W HA -0.218 4.442 4.660 -0.000 0.000 0.320 35 W C 2.470 178.981 176.519 -0.014 0.000 1.241 35 W CA 1.806 59.082 57.345 -0.116 0.000 1.264 35 W CB 0.226 29.749 29.460 0.105 0.000 1.154 35 W HN 0.700 nan 8.180 nan 0.000 0.483 36 E N 0.482 120.839 120.200 0.261 0.000 2.070 36 E HA -0.337 4.013 4.350 -0.000 0.000 0.197 36 E C 2.036 178.696 176.600 0.099 0.000 1.004 36 E CA 1.897 58.392 56.400 0.160 0.000 0.805 36 E CB -0.323 29.433 29.700 0.095 0.000 0.744 36 E HN 0.417 nan 8.360 nan 0.000 0.451 37 E N -0.841 119.390 120.200 0.051 0.000 2.072 37 E HA -0.227 4.123 4.350 -0.000 0.000 0.191 37 E C 1.998 178.617 176.600 0.032 0.000 0.985 37 E CA 1.009 57.421 56.400 0.020 0.000 0.801 37 E CB -0.287 29.415 29.700 0.003 0.000 0.750 37 E HN 0.385 nan 8.360 nan 0.000 0.452 38 Y N 1.186 121.384 120.300 -0.169 0.000 2.181 38 Y HA -0.171 4.379 4.550 0.000 0.000 0.288 38 Y C 1.878 177.799 175.900 0.034 0.000 1.146 38 Y CA 1.554 59.564 58.100 -0.151 0.000 1.164 38 Y CB -0.172 38.029 38.460 -0.432 0.000 0.982 38 Y HN 0.044 nan 8.280 nan 0.000 0.515 39 L N 0.151 121.458 121.223 0.139 0.000 2.093 39 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 39 L C 2.613 179.482 176.870 -0.002 0.000 1.085 39 L CA 1.830 56.725 54.840 0.092 0.000 0.755 39 L CB -0.582 41.603 42.059 0.210 0.000 0.904 39 L HN 0.136 nan 8.230 nan 0.000 0.435 40 K N 0.645 121.052 120.400 0.012 0.000 2.026 40 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 40 K C 1.889 178.467 176.600 -0.038 0.000 1.048 40 K CA 1.577 57.860 56.287 -0.006 0.000 0.929 40 K CB 0.014 32.517 32.500 0.004 0.000 0.713 40 K HN 0.339 nan 8.250 nan 0.000 0.439 41 E N -0.272 119.893 120.200 -0.059 0.000 2.150 41 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 41 E C 1.517 178.047 176.600 -0.116 0.000 0.985 41 E CA 1.614 57.971 56.400 -0.072 0.000 0.814 41 E CB 0.022 29.689 29.700 -0.054 0.000 0.752 41 E HN 0.513 nan 8.360 nan 0.000 0.466 42 T N -2.325 112.107 114.554 -0.203 0.000 3.188 42 T HA 0.260 4.610 4.350 -0.000 0.000 0.250 42 T C 1.292 175.924 174.700 -0.112 0.000 1.077 42 T CA 0.158 62.133 62.100 -0.209 0.000 0.967 42 T CB 0.339 68.968 68.868 -0.399 0.000 1.006 42 T HN 0.200 nan 8.240 nan 0.000 0.552 43 G N 1.012 109.768 108.800 -0.073 0.000 2.395 43 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.300 43 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.300 43 G C -0.005 174.882 174.900 -0.021 0.000 0.998 43 G CA 0.367 45.446 45.100 -0.036 0.000 1.046 43 G HN 0.722 nan 8.290 nan 0.000 0.513 44 S N -1.043 114.648 115.700 -0.014 0.000 2.671 44 S HA 0.832 5.302 4.470 -0.000 0.000 0.299 44 S C 0.168 174.798 174.600 0.050 0.000 1.116 44 S CA -0.329 57.883 58.200 0.020 0.000 0.912 44 S CB 2.011 65.229 63.200 0.030 0.000 1.130 44 S HN 1.084 nan 8.310 nan 0.000 0.501 45 I N -0.566 120.040 120.570 0.059 0.000 2.740 45 I HA 0.787 4.957 4.170 -0.000 0.000 0.303 45 I C -0.291 175.869 176.117 0.072 0.000 1.044 45 I CA -0.786 60.550 61.300 0.060 0.000 1.064 45 I CB 2.188 40.211 38.000 0.039 0.000 1.249 45 I HN 0.604 nan 8.210 nan 0.000 0.433 46 S N 3.477 119.205 115.700 0.047 0.000 2.554 46 S HA 0.760 5.230 4.470 -0.000 0.000 0.278 46 S C 0.203 174.837 174.600 0.057 0.000 1.242 46 S CA -0.660 57.544 58.200 0.006 0.000 1.051 46 S CB 1.536 64.655 63.200 -0.135 0.000 0.986 46 S HN 1.063 nan 8.310 nan 0.000 0.502 47 A N 3.525 126.430 122.820 0.142 0.000 2.524 47 A HA 0.474 4.794 4.320 -0.000 0.000 0.250 47 A C -2.281 175.423 177.584 0.200 0.000 1.078 47 A CA -1.099 51.044 52.037 0.176 0.000 0.761 47 A CB -0.971 18.226 19.000 0.328 0.000 1.012 47 A HN 0.686 nan 8.150 nan 0.000 0.500 48 P HA 0.025 nan 4.420 nan 0.000 0.267 48 P C 1.126 178.538 177.300 0.187 0.000 1.200 48 P CA 0.492 63.637 63.100 0.075 0.000 0.772 48 P CB 0.716 32.415 31.700 -0.002 0.000 0.855 49 S N 1.198 116.999 115.700 0.168 0.000 2.420 49 S HA -0.237 4.233 4.470 -0.000 0.000 0.237 49 S C 1.347 176.096 174.600 0.248 0.000 1.023 49 S CA 1.406 59.743 58.200 0.227 0.000 0.991 49 S CB -0.925 62.347 63.200 0.120 0.000 0.792 49 S HN 0.395 nan 8.310 nan 0.000 0.488 50 E N 0.668 120.932 120.200 0.106 0.000 2.333 50 E HA -0.007 4.343 4.350 -0.000 0.000 0.198 50 E C 1.866 178.439 176.600 -0.045 0.000 1.007 50 E CA 0.879 57.302 56.400 0.037 0.000 0.845 50 E CB -0.926 28.769 29.700 -0.009 0.000 0.766 50 E HN 0.688 nan 8.360 nan 0.000 0.507 51 C N 0.123 119.314 119.300 -0.183 0.000 2.448 51 C HA 0.059 4.519 4.460 -0.000 0.000 0.280 51 C C 0.574 175.250 174.990 -0.522 0.000 1.398 51 C CA -0.247 58.370 59.018 -0.669 0.000 1.774 51 C CB -0.999 25.782 27.740 -1.598 0.000 1.888 51 C HN 0.124 nan 8.230 nan 0.000 0.519 52 F N -0.055 119.850 119.950 -0.076 0.000 2.399 52 F HA 0.393 4.920 4.527 0.000 0.000 0.328 52 F C 0.800 176.610 175.800 0.016 0.000 1.084 52 F CA -0.936 57.093 58.000 0.047 0.000 1.053 52 F CB 0.387 39.404 39.000 0.029 0.000 1.209 52 F HN -0.213 nan 8.300 nan 0.000 0.502 53 R N 2.251 122.860 120.500 0.182 0.000 3.657 53 R HA 0.243 4.583 4.340 -0.000 0.000 0.220 53 R C -1.153 175.172 176.300 0.042 0.000 1.548 53 R CA -0.099 56.045 56.100 0.073 0.000 1.465 53 R CB -0.402 29.891 30.300 -0.012 0.000 1.330 53 R HN 0.568 nan 8.270 nan 0.000 0.707 54 Q N 0.629 120.484 119.800 0.091 0.000 2.340 54 Q HA 0.222 4.562 4.340 -0.000 0.000 0.276 54 Q C -0.965 175.152 176.000 0.194 0.000 1.048 54 Q CA -0.690 55.156 55.803 0.072 0.000 0.832 54 Q CB 2.343 31.010 28.738 -0.119 0.000 1.373 54 Q HN 0.311 nan 8.270 nan 0.000 0.409 55 S N 1.401 117.261 115.700 0.267 0.000 2.549 55 S HA -0.014 4.456 4.470 -0.000 0.000 0.283 55 S C 1.208 175.963 174.600 0.258 0.000 1.320 55 S CA -0.038 58.301 58.200 0.232 0.000 1.058 55 S CB 0.917 64.244 63.200 0.212 0.000 0.882 55 S HN 0.608 nan 8.310 nan 0.000 0.498 56 Q N 2.091 121.993 119.800 0.170 0.000 2.226 56 Q HA 0.000 4.340 4.340 -0.000 0.000 0.204 56 Q C -0.223 175.842 176.000 0.107 0.000 0.975 56 Q CA 1.172 57.059 55.803 0.140 0.000 0.866 56 Q CB 0.049 28.843 28.738 0.094 0.000 0.915 56 Q HN 0.689 nan 8.270 nan 0.000 0.440 57 I N 2.434 123.058 120.570 0.092 0.000 2.371 57 I HA 0.302 4.472 4.170 -0.000 0.000 0.282 57 I C -2.202 173.935 176.117 0.033 0.000 1.031 57 I CA -2.486 58.835 61.300 0.034 0.000 1.180 57 I CB 1.395 39.413 38.000 0.029 0.000 1.336 57 I HN -0.016 nan 8.210 nan 0.000 0.467 58 P HA -0.004 nan 4.420 nan 0.000 0.264 58 P C -2.254 175.023 177.300 -0.038 0.000 1.179 58 P CA -0.486 62.506 63.100 -0.181 0.000 0.763 58 P CB -0.218 31.078 31.700 -0.672 0.000 0.806 59 P HA 0.012 nan 4.420 nan 0.000 0.271 59 P C -0.553 176.771 177.300 0.041 0.000 1.218 59 P CA -0.074 63.079 63.100 0.089 0.000 0.780 59 P CB 0.449 32.246 31.700 0.162 0.000 0.901 60 V N -0.080 119.855 119.914 0.036 0.000 2.686 60 V HA 0.349 4.469 4.120 -0.000 0.000 0.295 60 V C 0.331 176.459 176.094 0.057 0.000 1.055 60 V CA -0.624 61.688 62.300 0.020 0.000 1.050 60 V CB 0.470 32.297 31.823 0.007 0.000 0.984 60 V HN 0.526 nan 8.190 nan 0.000 0.482 61 N N 2.931 121.665 118.700 0.057 0.000 2.546 61 N HA 0.303 5.043 4.740 -0.000 0.000 0.238 61 N C -0.307 175.260 175.510 0.095 0.000 0.984 61 N CA -0.329 52.795 53.050 0.122 0.000 0.935 61 N CB 1.205 39.753 38.487 0.102 0.000 1.122 61 N HN 0.785 nan 8.380 nan 0.000 0.510 62 D N 2.678 123.115 120.400 0.062 0.000 2.424 62 D HA 0.094 4.734 4.640 -0.000 0.000 0.220 62 D C -0.002 176.250 176.300 -0.081 0.000 1.150 62 D CA -0.059 53.920 54.000 -0.034 0.000 0.831 62 D CB 0.177 40.917 40.800 -0.100 0.000 0.981 62 D HN 0.376 nan 8.370 nan 0.000 0.500 63 F N 1.370 121.268 119.950 -0.086 0.000 2.440 63 F HA 0.195 4.722 4.527 0.000 0.000 0.323 63 F C 1.276 177.040 175.800 -0.061 0.000 1.192 63 F CA 0.099 58.041 58.000 -0.096 0.000 1.252 63 F CB 0.714 39.632 39.000 -0.135 0.000 1.214 63 F HN -0.466 nan 8.300 nan 0.000 0.578 64 K N 0.819 121.310 120.400 0.151 0.000 2.464 64 K HA 0.428 4.748 4.320 -0.000 0.000 0.253 64 K C -1.256 175.383 176.600 0.066 0.000 0.933 64 K CA -0.895 55.437 56.287 0.074 0.000 0.801 64 K CB 1.913 34.431 32.500 0.030 0.000 1.271 64 K HN 0.434 nan 8.250 nan 0.000 0.430 65 V N -0.894 119.039 119.914 0.032 0.000 2.694 65 V HA 0.391 4.511 4.120 -0.000 0.000 0.306 65 V C 1.117 177.217 176.094 0.009 0.000 1.054 65 V CA 1.101 63.405 62.300 0.006 0.000 1.161 65 V CB 0.021 31.840 31.823 -0.007 0.000 0.916 65 V HN 1.050 nan 8.190 nan 0.000 0.490 66 G N 2.770 111.570 108.800 0.000 0.000 2.232 66 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.226 66 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.226 66 G C 0.149 175.064 174.900 0.024 0.000 0.996 66 G CA 0.126 45.229 45.100 0.006 0.000 0.626 66 G HN 0.836 nan 8.290 nan 0.000 0.509 67 M N 1.146 120.776 119.600 0.049 0.000 2.248 67 M HA 0.344 4.824 4.480 -0.000 0.000 0.337 67 M C 0.535 176.889 176.300 0.088 0.000 1.121 67 M CA 0.355 55.705 55.300 0.083 0.000 1.155 67 M CB 0.518 33.204 32.600 0.143 0.000 1.514 67 M HN -0.040 nan 8.290 nan 0.000 0.452 68 K N 2.702 123.162 120.400 0.101 0.000 2.123 68 K HA 0.847 5.167 4.320 -0.000 0.000 0.248 68 K C -0.784 175.917 176.600 0.168 0.000 0.969 68 K CA -0.578 55.768 56.287 0.100 0.000 0.882 68 K CB 1.705 34.247 32.500 0.071 0.000 1.080 68 K HN 0.585 nan 8.250 nan 0.000 0.441 69 L N -2.403 118.916 121.223 0.160 0.000 3.041 69 L HA 0.474 4.814 4.340 -0.000 0.000 0.278 69 L C -1.142 175.814 176.870 0.143 0.000 1.051 69 L CA -0.843 54.131 54.840 0.223 0.000 0.957 69 L CB 0.869 43.178 42.059 0.418 0.000 1.538 69 L HN 0.487 nan 8.230 nan 0.000 0.393 70 E N 0.302 120.579 120.200 0.129 0.000 2.166 70 E HA 0.818 5.168 4.350 -0.000 0.000 0.275 70 E C -1.007 175.669 176.600 0.126 0.000 0.941 70 E CA -0.881 55.573 56.400 0.090 0.000 0.784 70 E CB 2.115 31.836 29.700 0.036 0.000 1.115 70 E HN 0.903 nan 8.360 nan 0.000 0.399 71 A N 3.190 126.090 122.820 0.134 0.000 2.515 71 A HA 0.545 4.865 4.320 -0.000 0.000 0.298 71 A C -0.723 176.934 177.584 0.121 0.000 1.059 71 A CA -0.831 51.315 52.037 0.182 0.000 0.698 71 A CB 1.266 20.454 19.000 0.315 0.000 1.289 71 A HN 0.574 nan 8.150 nan 0.000 0.404 72 R N 1.332 121.883 120.500 0.085 0.000 2.390 72 R HA 0.207 4.547 4.340 -0.000 0.000 0.291 72 R C -0.572 175.658 176.300 -0.116 0.000 1.070 72 R CA -0.608 55.491 56.100 -0.002 0.000 1.014 72 R CB 0.733 31.032 30.300 -0.002 0.000 1.007 72 R HN 0.781 nan 8.270 nan 0.000 0.466 73 D N 3.590 123.903 120.400 -0.145 0.000 2.487 73 D HA -0.029 4.611 4.640 -0.000 0.000 0.243 73 D C -1.540 174.555 176.300 -0.342 0.000 1.154 73 D CA -1.406 52.438 54.000 -0.261 0.000 0.876 73 D CB 1.243 41.951 40.800 -0.153 0.000 1.161 73 D HN 0.234 nan 8.370 nan 0.000 0.478 74 P HA -0.099 nan 4.420 nan 0.000 0.216 74 P C 0.582 177.750 177.300 -0.220 0.000 1.150 74 P CA 1.012 63.839 63.100 -0.455 0.000 0.843 74 P CB 0.333 31.684 31.700 -0.581 0.000 0.787 75 R N -0.954 119.433 120.500 -0.188 0.000 2.696 75 R HA 0.328 4.668 4.340 -0.000 0.000 0.355 75 R C -0.279 175.967 176.300 -0.090 0.000 1.138 75 R CA -0.191 55.842 56.100 -0.111 0.000 1.059 75 R CB -1.103 29.145 30.300 -0.086 0.000 1.380 75 R HN 0.115 nan 8.270 nan 0.000 0.578 76 N N -0.890 117.751 118.700 -0.099 0.000 3.506 76 N HA 0.096 4.836 4.740 -0.000 0.000 0.174 76 N C 0.307 175.775 175.510 -0.070 0.000 1.488 76 N CA 0.276 53.283 53.050 -0.072 0.000 0.834 76 N CB 0.280 38.729 38.487 -0.063 0.000 1.677 76 N HN 0.006 nan 8.380 nan 0.000 0.654 77 A N 0.145 122.929 122.820 -0.060 0.000 1.958 77 A HA -0.258 4.062 4.320 -0.000 0.000 0.221 77 A C 2.169 179.734 177.584 -0.033 0.000 1.178 77 A CA 2.651 54.660 52.037 -0.047 0.000 0.642 77 A CB -1.086 17.895 19.000 -0.033 0.000 0.816 77 A HN 0.734 nan 8.150 nan 0.000 0.453 78 T N -2.519 112.017 114.554 -0.029 0.000 2.881 78 T HA 0.005 4.355 4.350 -0.000 0.000 0.270 78 T C 0.977 175.665 174.700 -0.020 0.000 1.068 78 T CA 1.055 63.143 62.100 -0.021 0.000 1.131 78 T CB -0.493 68.364 68.868 -0.019 0.000 0.871 78 T HN 0.229 nan 8.240 nan 0.000 0.479 79 S N 1.591 117.274 115.700 -0.028 0.000 2.422 79 S HA 0.467 4.937 4.470 -0.000 0.000 0.283 79 S C -0.280 174.309 174.600 -0.018 0.000 1.163 79 S CA -0.721 57.464 58.200 -0.024 0.000 1.054 79 S CB 1.011 64.191 63.200 -0.034 0.000 0.967 79 S HN 0.288 nan 8.310 nan 0.000 0.499 80 V N 4.560 124.471 119.914 -0.005 0.000 2.350 80 V HA 0.362 4.482 4.120 -0.000 0.000 0.276 80 V C 0.113 176.217 176.094 0.015 0.000 1.028 80 V CA -0.559 61.747 62.300 0.009 0.000 0.860 80 V CB 0.317 32.146 31.823 0.010 0.000 0.990 80 V HN 1.005 nan 8.190 nan 0.000 0.453 81 C N 5.237 124.555 119.300 0.030 0.000 2.848 81 C HA 0.606 5.066 4.460 -0.000 0.000 0.317 81 C C -0.072 174.952 174.990 0.056 0.000 1.260 81 C CA -1.074 57.965 59.018 0.036 0.000 1.656 81 C CB 1.655 29.414 27.740 0.031 0.000 2.174 81 C HN 0.567 nan 8.230 nan 0.000 0.479 82 I N 2.328 122.926 120.570 0.047 0.000 2.496 82 I HA 0.447 4.617 4.170 -0.000 0.000 0.285 82 I C 0.616 176.771 176.117 0.064 0.000 1.080 82 I CA 0.727 62.059 61.300 0.053 0.000 1.404 82 I CB 0.137 38.161 38.000 0.039 0.000 1.403 82 I HN 0.912 nan 8.210 nan 0.000 0.539 83 A N 5.578 128.441 122.820 0.072 0.000 2.479 83 A HA 0.851 5.171 4.320 -0.000 0.000 0.296 83 A C -0.354 177.242 177.584 0.020 0.000 1.121 83 A CA -0.461 51.610 52.037 0.056 0.000 0.743 83 A CB 1.602 20.654 19.000 0.087 0.000 1.323 83 A HN 0.627 nan 8.150 nan 0.000 0.415 84 T N 0.591 115.130 114.554 -0.026 0.000 2.856 84 T HA 0.490 4.840 4.350 -0.000 0.000 0.283 84 T C -0.489 174.147 174.700 -0.107 0.000 1.008 84 T CA -0.366 61.711 62.100 -0.038 0.000 0.997 84 T CB 1.479 70.330 68.868 -0.029 0.000 0.992 84 T HN 0.498 nan 8.240 nan 0.000 0.454 85 V N 4.683 124.545 119.914 -0.087 0.000 2.415 85 V HA 0.085 4.205 4.120 -0.000 0.000 0.267 85 V C 0.962 176.977 176.094 -0.130 0.000 1.042 85 V CA -0.095 62.120 62.300 -0.142 0.000 1.000 85 V CB 0.110 31.888 31.823 -0.076 0.000 1.015 85 V HN 0.788 nan 8.190 nan 0.000 0.478 86 I N 3.412 123.865 120.570 -0.196 0.000 2.852 86 I HA 0.289 4.459 4.170 -0.000 0.000 0.264 86 I C 1.137 177.180 176.117 -0.125 0.000 1.179 86 I CA 0.922 62.124 61.300 -0.163 0.000 1.480 86 I CB -0.589 37.279 38.000 -0.220 0.000 1.111 86 I HN 0.721 nan 8.210 nan 0.000 0.441 87 G N 1.030 109.747 108.800 -0.139 0.000 2.623 87 G HA2 0.574 4.534 3.960 -0.000 0.000 0.290 87 G HA3 0.574 4.534 3.960 -0.000 0.000 0.290 87 G C -1.537 173.349 174.900 -0.023 0.000 1.437 87 G CA -0.300 44.769 45.100 -0.052 0.000 0.798 87 G HN -0.155 nan 8.290 nan 0.000 0.488 88 I N 0.720 121.315 120.570 0.042 0.000 2.498 88 I HA 0.653 4.823 4.170 -0.000 0.000 0.290 88 I C -0.492 175.695 176.117 0.117 0.000 1.032 88 I CA -0.640 60.696 61.300 0.061 0.000 1.073 88 I CB 1.687 39.715 38.000 0.045 0.000 1.251 88 I HN 0.506 nan 8.210 nan 0.000 0.426 89 T N 3.992 118.631 114.554 0.142 0.000 3.170 89 T HA 0.584 4.934 4.350 -0.000 0.000 0.315 89 T C 0.274 175.021 174.700 0.078 0.000 0.967 89 T CA 0.560 62.741 62.100 0.135 0.000 1.024 89 T CB 0.634 69.641 68.868 0.231 0.000 1.018 89 T HN 1.202 nan 8.240 nan 0.000 0.449 90 G N 3.970 112.785 108.800 0.026 0.000 2.583 90 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.292 90 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.292 90 G C 0.938 175.847 174.900 0.014 0.000 1.203 90 G CA 0.183 45.274 45.100 -0.015 0.000 0.987 90 G HN 1.774 nan 8.290 nan 0.000 0.554 91 A N 0.325 123.172 122.820 0.044 0.000 2.415 91 A HA 0.578 4.898 4.320 -0.000 0.000 0.248 91 A C 1.187 178.853 177.584 0.138 0.000 1.299 91 A CA 0.791 52.888 52.037 0.101 0.000 0.899 91 A CB -0.050 19.049 19.000 0.165 0.000 0.997 91 A HN 0.544 nan 8.150 nan 0.000 0.506 92 R N -0.744 119.831 120.500 0.125 0.000 2.787 92 R HA 0.744 5.084 4.340 -0.000 0.000 0.271 92 R C -1.248 175.087 176.300 0.058 0.000 0.993 92 R CA -0.628 55.554 56.100 0.136 0.000 0.993 92 R CB 1.454 31.906 30.300 0.253 0.000 1.155 92 R HN 0.241 nan 8.270 nan 0.000 0.486 93 L N 1.615 122.806 121.223 -0.054 0.000 2.341 93 L HA 0.545 4.885 4.340 -0.000 0.000 0.278 93 L C -0.024 176.626 176.870 -0.368 0.000 1.005 93 L CA -0.846 53.859 54.840 -0.226 0.000 0.818 93 L CB 1.916 43.703 42.059 -0.453 0.000 1.259 93 L HN 0.420 nan 8.230 nan 0.000 0.418 94 R N 3.568 123.780 120.500 -0.481 0.000 2.234 94 R HA 0.676 5.016 4.340 -0.000 0.000 0.324 94 R C -1.401 174.425 176.300 -0.789 0.000 1.054 94 R CA -0.314 55.180 56.100 -1.010 0.000 0.912 94 R CB 0.607 30.441 30.300 -0.778 0.000 1.030 94 R HN 0.603 nan 8.270 nan 0.000 0.455 95 L N 3.739 124.342 121.223 -1.034 0.000 2.323 95 L HA 0.650 4.990 4.340 -0.000 0.000 0.265 95 L C -0.285 176.169 176.870 -0.693 0.000 1.012 95 L CA -1.085 53.203 54.840 -0.920 0.000 0.820 95 L CB 2.178 43.457 42.059 -1.301 0.000 1.334 95 L HN 0.603 nan 8.230 nan 0.000 0.427 96 R N 1.725 122.047 120.500 -0.296 0.000 2.533 96 R HA 0.515 4.855 4.340 -0.000 0.000 0.288 96 R C -1.648 174.691 176.300 0.065 0.000 1.039 96 R CA -0.666 55.415 56.100 -0.032 0.000 0.909 96 R CB 1.513 31.768 30.300 -0.076 0.000 1.195 96 R HN 0.579 nan 8.270 nan 0.000 0.438 97 L N 3.846 125.168 121.223 0.165 0.000 2.410 97 L HA 0.149 4.489 4.340 -0.000 0.000 0.273 97 L C -0.203 176.698 176.870 0.052 0.000 1.144 97 L CA -0.152 54.756 54.840 0.114 0.000 0.863 97 L CB 0.538 42.653 42.059 0.094 0.000 1.140 97 L HN 0.581 nan 8.230 nan 0.000 0.463 98 D N 2.649 123.072 120.400 0.038 0.000 2.493 98 D HA 0.307 4.947 4.640 -0.000 0.000 0.240 98 D C 1.033 177.344 176.300 0.018 0.000 1.142 98 D CA 1.470 55.483 54.000 0.021 0.000 0.872 98 D CB 0.958 41.770 40.800 0.020 0.000 1.173 98 D HN 0.785 nan 8.370 nan 0.000 0.467 99 G N 1.337 110.143 108.800 0.011 0.000 2.213 99 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.226 99 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.226 99 G C 0.392 175.296 174.900 0.007 0.000 0.992 99 G CA 0.246 45.351 45.100 0.008 0.000 0.632 99 G HN 0.813 nan 8.290 nan 0.000 0.511 100 S N 0.544 116.250 115.700 0.010 0.000 2.664 100 S HA 0.709 5.179 4.470 -0.000 0.000 0.304 100 S C 0.150 174.754 174.600 0.008 0.000 1.099 100 S CA 0.205 58.410 58.200 0.009 0.000 1.003 100 S CB 2.206 65.415 63.200 0.014 0.000 1.092 100 S HN 0.632 nan 8.310 nan 0.000 0.525 101 D N 0.616 121.020 120.400 0.006 0.000 2.249 101 D HA 0.095 4.735 4.640 -0.000 0.000 0.269 101 D C 0.860 177.163 176.300 0.005 0.000 1.220 101 D CA -0.267 53.735 54.000 0.004 0.000 1.016 101 D CB -0.015 40.788 40.800 0.004 0.000 1.133 101 D HN 0.586 nan 8.370 nan 0.000 0.533 102 N N -1.353 117.349 118.700 0.004 0.000 2.230 102 N HA -0.010 4.730 4.740 -0.000 0.000 0.202 102 N C 0.604 176.126 175.510 0.020 0.000 1.119 102 N CA -0.151 52.900 53.050 0.002 0.000 0.851 102 N CB -0.022 38.461 38.487 -0.007 0.000 0.990 102 N HN 0.294 nan 8.380 nan 0.000 0.497 103 R N 0.076 120.590 120.500 0.023 0.000 2.313 103 R HA 0.214 4.554 4.340 -0.000 0.000 0.199 103 R C -0.038 176.289 176.300 0.045 0.000 0.958 103 R CA 0.230 56.349 56.100 0.032 0.000 1.047 103 R CB -0.036 30.277 30.300 0.021 0.000 0.955 103 R HN 0.255 nan 8.270 nan 0.000 0.481 104 N N 0.574 119.305 118.700 0.052 0.000 2.240 104 N HA 0.034 4.774 4.740 -0.000 0.000 0.240 104 N C -0.906 174.696 175.510 0.153 0.000 1.277 104 N CA -0.093 52.998 53.050 0.068 0.000 0.873 104 N CB 0.820 39.321 38.487 0.023 0.000 1.222 104 N HN 0.035 nan 8.380 nan 0.000 0.507 105 D N 1.410 121.878 120.400 0.113 0.000 2.472 105 D HA 0.111 4.751 4.640 -0.000 0.000 0.237 105 D C 0.096 176.471 176.300 0.125 0.000 1.141 105 D CA 0.760 54.774 54.000 0.024 0.000 0.875 105 D CB 0.362 41.045 40.800 -0.195 0.000 1.192 105 D HN 0.149 nan 8.370 nan 0.000 0.450 106 F N -0.880 118.858 119.950 -0.353 0.000 2.643 106 F HA 0.648 5.175 4.527 0.000 0.000 0.314 106 F C -1.335 174.259 175.800 -0.344 0.000 1.096 106 F CA -1.634 56.284 58.000 -0.137 0.000 0.953 106 F CB 1.059 40.060 39.000 0.002 0.000 1.345 106 F HN 0.199 nan 8.300 nan 0.000 0.468 107 W N 2.427 123.789 121.300 0.103 0.000 2.532 107 W HA 0.599 5.259 4.660 0.000 0.000 0.321 107 W C -0.558 175.999 176.519 0.063 0.000 1.037 107 W CA -0.643 56.707 57.345 0.009 0.000 1.220 107 W CB 2.175 31.682 29.460 0.078 0.000 1.361 107 W HN 0.341 nan 8.180 nan 0.000 0.468 108 R N 2.958 123.528 120.500 0.116 0.000 2.621 108 R HA 0.503 4.843 4.340 -0.000 0.000 0.292 108 R C -0.360 175.991 176.300 0.084 0.000 0.969 108 R CA -1.247 54.928 56.100 0.124 0.000 0.887 108 R CB 2.301 32.647 30.300 0.077 0.000 1.180 108 R HN 0.490 nan 8.270 nan 0.000 0.450 109 L N 1.740 123.052 121.223 0.149 0.000 2.467 109 L HA 0.056 4.396 4.340 -0.000 0.000 0.270 109 L C 2.013 178.929 176.870 0.077 0.000 1.205 109 L CA -0.226 54.713 54.840 0.166 0.000 0.828 109 L CB 0.655 42.864 42.059 0.251 0.000 1.101 109 L HN 0.502 nan 8.230 nan 0.000 0.479 110 V N -1.867 118.086 119.914 0.065 0.000 3.078 110 V HA -0.126 3.994 4.120 -0.000 0.000 0.265 110 V C 0.916 177.097 176.094 0.145 0.000 1.122 110 V CA 1.410 63.728 62.300 0.030 0.000 1.141 110 V CB -0.868 31.033 31.823 0.131 0.000 0.735 110 V HN 0.985 nan 8.190 nan 0.000 0.498 111 D N 0.018 120.523 120.400 0.175 0.000 2.559 111 D HA 0.194 4.834 4.640 -0.000 0.000 0.234 111 D C 0.634 177.033 176.300 0.165 0.000 1.226 111 D CA 0.132 54.244 54.000 0.187 0.000 0.830 111 D CB 0.137 41.051 40.800 0.190 0.000 1.028 111 D HN 0.406 nan 8.370 nan 0.000 0.492 112 S N 1.384 117.178 115.700 0.157 0.000 2.545 112 S HA 0.283 4.753 4.470 -0.000 0.000 0.275 112 S C -1.399 173.289 174.600 0.146 0.000 1.299 112 S CA -1.167 57.114 58.200 0.136 0.000 1.048 112 S CB 1.300 64.578 63.200 0.131 0.000 0.938 112 S HN -0.005 nan 8.310 nan 0.000 0.496 113 P HA 0.075 nan 4.420 nan 0.000 0.241 113 P C 0.046 177.405 177.300 0.098 0.000 1.191 113 P CA 0.491 63.650 63.100 0.099 0.000 0.771 113 P CB 0.118 31.857 31.700 0.066 0.000 0.929 114 D N 0.525 120.991 120.400 0.111 0.000 2.349 114 D HA 0.088 4.728 4.640 -0.000 0.000 0.224 114 D C 1.176 177.568 176.300 0.153 0.000 1.029 114 D CA 0.411 54.479 54.000 0.114 0.000 0.879 114 D CB 0.333 41.203 40.800 0.117 0.000 0.906 114 D HN 0.407 nan 8.370 nan 0.000 0.528 115 I N -1.281 119.402 120.570 0.189 0.000 2.646 115 I HA 0.503 4.673 4.170 -0.000 0.000 0.299 115 I C -1.012 175.273 176.117 0.279 0.000 1.036 115 I CA -0.911 60.545 61.300 0.260 0.000 1.074 115 I CB 2.173 40.343 38.000 0.284 0.000 1.258 115 I HN -0.272 nan 8.210 nan 0.000 0.430 116 Q N 3.626 123.518 119.800 0.154 0.000 2.522 116 Q HA 0.564 4.904 4.340 -0.000 0.000 0.285 116 Q C -3.152 172.483 176.000 -0.607 0.000 0.982 116 Q CA -1.959 53.633 55.803 -0.353 0.000 0.805 116 Q CB 2.209 30.842 28.738 -0.174 0.000 1.457 116 Q HN 0.412 nan 8.270 nan 0.000 0.394 117 P HA 0.016 nan 4.420 nan 0.000 0.272 117 P C 0.019 177.211 177.300 -0.181 0.000 1.223 117 P CA -0.213 62.569 63.100 -0.530 0.000 0.784 117 P CB 0.718 32.125 31.700 -0.487 0.000 0.923 118 V N 2.068 121.958 119.914 -0.040 0.000 2.694 118 V HA 0.225 4.345 4.120 -0.000 0.000 0.306 118 V C 1.861 177.935 176.094 -0.033 0.000 1.054 118 V CA 2.021 64.314 62.300 -0.012 0.000 1.161 118 V CB -0.542 31.295 31.823 0.023 0.000 0.916 118 V HN 1.101 nan 8.190 nan 0.000 0.490 119 G N 3.621 112.405 108.800 -0.028 0.000 2.232 119 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.226 119 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.226 119 G C 0.828 175.705 174.900 -0.038 0.000 0.996 119 G CA 0.366 45.449 45.100 -0.028 0.000 0.626 119 G HN 0.676 nan 8.290 nan 0.000 0.509 120 T N 0.164 114.682 114.554 -0.061 0.000 2.788 120 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 120 T C 2.392 177.069 174.700 -0.039 0.000 1.044 120 T CA 1.954 64.015 62.100 -0.065 0.000 1.139 120 T CB -0.602 68.204 68.868 -0.103 0.000 0.867 120 T HN 0.725 nan 8.240 nan 0.000 0.454 121 C N 1.508 120.791 119.300 -0.029 0.000 2.393 121 C HA -0.128 4.332 4.460 -0.000 0.000 0.276 121 C C 2.772 177.753 174.990 -0.014 0.000 1.215 121 C CA 1.487 60.496 59.018 -0.016 0.000 1.743 121 C CB -1.046 26.689 27.740 -0.008 0.000 2.044 121 C HN 0.696 nan 8.230 nan 0.000 0.464 122 E N 0.054 120.246 120.200 -0.013 0.000 2.077 122 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 122 E C 2.117 178.710 176.600 -0.012 0.000 0.989 122 E CA 1.226 57.619 56.400 -0.011 0.000 0.800 122 E CB -0.171 29.523 29.700 -0.009 0.000 0.746 122 E HN 0.624 nan 8.360 nan 0.000 0.452 123 K N 0.152 120.542 120.400 -0.016 0.000 2.281 123 K HA -0.137 4.183 4.320 -0.000 0.000 0.203 123 K C 1.327 177.919 176.600 -0.013 0.000 1.046 123 K CA 1.206 57.483 56.287 -0.016 0.000 0.938 123 K CB 0.010 32.497 32.500 -0.022 0.000 0.737 123 K HN 0.266 nan 8.250 nan 0.000 0.458 124 E N -0.442 119.749 120.200 -0.013 0.000 2.444 124 E HA 0.066 4.416 4.350 -0.000 0.000 0.191 124 E C 0.630 177.226 176.600 -0.007 0.000 1.041 124 E CA 0.161 56.555 56.400 -0.010 0.000 0.883 124 E CB 0.653 30.346 29.700 -0.011 0.000 1.024 124 E HN 0.433 nan 8.360 nan 0.000 0.470 125 G N 1.813 110.609 108.800 -0.007 0.000 2.159 125 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.256 125 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.256 125 G C -0.053 174.843 174.900 -0.005 0.000 0.977 125 G CA 0.360 45.457 45.100 -0.005 0.000 0.652 125 G HN 0.270 nan 8.290 nan 0.000 0.531 126 D N -0.616 119.781 120.400 -0.006 0.000 2.494 126 D HA 0.713 5.353 4.640 -0.000 0.000 0.259 126 D C -0.249 176.048 176.300 -0.005 0.000 1.109 126 D CA -0.447 53.550 54.000 -0.005 0.000 1.040 126 D CB 1.666 42.463 40.800 -0.005 0.000 1.175 126 D HN 0.086 nan 8.370 nan 0.000 0.584 127 L N 1.336 122.557 121.223 -0.004 0.000 2.436 127 L HA 0.365 4.705 4.340 -0.000 0.000 0.268 127 L C -0.632 176.237 176.870 -0.001 0.000 0.974 127 L CA -0.571 54.268 54.840 -0.003 0.000 0.826 127 L CB 1.674 43.731 42.059 -0.003 0.000 1.291 127 L HN 0.381 nan 8.230 nan 0.000 0.406 128 L N 3.140 124.363 121.223 0.000 0.000 2.506 128 L HA 0.040 4.380 4.340 -0.000 0.000 0.281 128 L C 0.564 177.436 176.870 0.003 0.000 1.228 128 L CA 0.432 55.275 54.840 0.004 0.000 0.850 128 L CB 0.173 42.236 42.059 0.007 0.000 1.110 128 L HN 0.633 nan 8.230 nan 0.000 0.496 129 Q N 4.193 123.995 119.800 0.003 0.000 2.331 129 Q HA 0.307 4.647 4.340 -0.000 0.000 0.257 129 Q C -2.245 173.756 176.000 0.003 0.000 0.957 129 Q CA -1.768 54.035 55.803 0.001 0.000 0.923 129 Q CB 1.238 29.974 28.738 -0.003 0.000 1.212 129 Q HN 0.293 nan 8.270 nan 0.000 0.443 130 P HA -0.050 nan 4.420 nan 0.000 0.264 130 P C -2.461 174.842 177.300 0.004 0.000 1.173 130 P CA -0.494 62.608 63.100 0.003 0.000 0.761 130 P CB -0.043 31.658 31.700 0.002 0.000 0.794 131 P HA 0.066 nan 4.420 nan 0.000 0.271 131 P C -0.161 177.141 177.300 0.003 0.000 1.216 131 P CA -0.216 62.888 63.100 0.007 0.000 0.771 131 P CB 0.652 32.358 31.700 0.010 0.000 0.864 132 L N 2.823 124.047 121.223 0.002 0.000 2.700 132 L HA 0.247 4.587 4.340 -0.000 0.000 0.272 132 L C 0.684 177.554 176.870 0.000 0.000 1.176 132 L CA 1.266 56.106 54.840 -0.001 0.000 0.961 132 L CB -1.030 41.028 42.059 -0.002 0.000 1.249 132 L HN 0.882 nan 8.230 nan 0.000 0.487 154 M N 2.452 122.077 119.600 0.043 0.000 2.209 154 M HA 0.452 4.932 4.480 -0.000 0.000 0.355 154 M C 0.133 176.481 176.300 0.080 0.000 1.171 154 M CA -0.466 54.874 55.300 0.067 0.000 1.069 154 M CB 0.795 33.427 32.600 0.052 0.000 1.622 154 M HN 0.632 nan 8.290 nan 0.000 0.459 155 A N 3.062 125.969 122.820 0.146 0.000 2.492 155 A HA 0.254 4.574 4.320 -0.000 0.000 0.254 155 A C 0.695 178.389 177.584 0.182 0.000 1.091 155 A CA 0.002 52.125 52.037 0.143 0.000 0.768 155 A CB -0.009 19.185 19.000 0.323 0.000 1.028 155 A HN 0.840 nan 8.150 nan 0.000 0.498 156 S N 2.033 117.759 115.700 0.044 0.000 2.568 156 S HA 0.295 4.765 4.470 -0.000 0.000 0.282 156 S C 1.510 176.224 174.600 0.191 0.000 1.338 156 S CA 0.020 58.256 58.200 0.061 0.000 1.045 156 S CB 0.551 63.740 63.200 -0.017 0.000 0.873 156 S HN 1.442 nan 8.310 nan 0.000 0.516 157 A N 3.122 126.021 122.820 0.133 0.000 2.019 157 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 157 A C 2.245 179.960 177.584 0.219 0.000 1.164 157 A CA 1.965 54.089 52.037 0.144 0.000 0.644 157 A CB -1.441 17.571 19.000 0.020 0.000 0.805 157 A HN 1.081 nan 8.150 nan 0.000 0.449 158 T N -1.883 112.739 114.554 0.113 0.000 3.035 158 T HA 0.034 4.384 4.350 -0.000 0.000 0.268 158 T C 1.629 176.351 174.700 0.037 0.000 1.109 158 T CA 1.128 63.269 62.100 0.068 0.000 1.119 158 T CB -0.468 68.408 68.868 0.014 0.000 0.900 158 T HN 0.344 nan 8.240 nan 0.000 0.503 159 L N -0.827 120.371 121.223 -0.041 0.000 2.291 159 L HA 0.250 4.590 4.340 -0.000 0.000 0.214 159 L C 0.223 176.984 176.870 -0.182 0.000 1.120 159 L CA 0.288 54.906 54.840 -0.371 0.000 0.799 159 L CB -0.375 41.000 42.059 -1.139 0.000 0.925 159 L HN 0.223 nan 8.230 nan 0.000 0.446 160 F N 1.139 121.137 119.950 0.079 0.000 2.424 160 F HA 0.247 4.774 4.527 -0.000 0.000 0.356 160 F C 0.638 176.521 175.800 0.138 0.000 1.110 160 F CA -0.627 57.499 58.000 0.211 0.000 1.161 160 F CB 0.329 39.441 39.000 0.187 0.000 1.115 160 F HN -0.224 nan 8.300 nan 0.000 0.507 161 K N 2.667 123.232 120.400 0.276 0.000 2.110 161 K HA 0.277 4.597 4.320 -0.000 0.000 0.263 161 K C -0.163 176.550 176.600 0.187 0.000 0.975 161 K CA -0.969 55.436 56.287 0.196 0.000 0.895 161 K CB 1.443 34.041 32.500 0.163 0.000 1.060 161 K HN 0.531 nan 8.250 nan 0.000 0.448 162 K N 1.803 122.289 120.400 0.144 0.000 2.448 162 K HA -0.058 4.262 4.320 -0.000 0.000 0.278 162 K C 0.001 176.672 176.600 0.119 0.000 1.009 162 K CA 0.199 56.558 56.287 0.120 0.000 0.995 162 K CB 0.455 33.011 32.500 0.093 0.000 0.917 162 K HN 0.528 nan 8.250 nan 0.000 0.481 163 E N 5.866 126.131 120.200 0.108 0.000 2.376 163 E HA 0.057 4.407 4.350 -0.000 0.000 0.266 163 E C -2.005 174.646 176.600 0.085 0.000 1.009 163 E CA -1.625 54.834 56.400 0.098 0.000 0.902 163 E CB 0.568 30.316 29.700 0.079 0.000 0.972 163 E HN 0.323 nan 8.360 nan 0.000 0.439 164 P HA 0.092 nan 4.420 nan 0.000 0.269 164 P C -2.539 174.800 177.300 0.064 0.000 1.215 164 P CA -1.138 62.014 63.100 0.087 0.000 0.780 164 P CB 0.253 32.017 31.700 0.106 0.000 0.898 165 P HA 0.121 nan 4.420 nan 0.000 0.274 165 P C -0.301 177.025 177.300 0.044 0.000 1.231 165 P CA -0.242 62.887 63.100 0.048 0.000 0.790 165 P CB 0.793 32.522 31.700 0.049 0.000 0.951 166 K N 3.014 123.432 120.400 0.030 0.000 2.339 166 K HA 0.268 4.588 4.320 -0.000 0.000 0.286 166 K C -2.206 174.439 176.600 0.075 0.000 1.050 166 K CA -1.710 54.588 56.287 0.018 0.000 0.956 166 K CB -0.317 32.170 32.500 -0.022 0.000 0.990 166 K HN 0.261 nan 8.250 nan 0.000 0.475 167 P HA 0.030 nan 4.420 nan 0.000 0.264 167 P C -2.296 175.128 177.300 0.206 0.000 1.193 167 P CA -1.049 62.147 63.100 0.159 0.000 0.763 167 P CB 0.582 32.398 31.700 0.193 0.000 0.810 168 P HA -0.117 nan 4.420 nan 0.000 0.216 168 P C -0.041 177.312 177.300 0.089 0.000 1.150 168 P CA 1.496 64.652 63.100 0.093 0.000 0.843 168 P CB 0.159 31.884 31.700 0.041 0.000 0.787 169 L N -2.588 118.634 121.223 -0.003 0.000 2.309 169 L HA 0.422 4.762 4.340 -0.000 0.000 0.261 169 L C 0.186 176.735 176.870 -0.535 0.000 1.021 169 L CA -1.242 53.491 54.840 -0.178 0.000 0.823 169 L CB 1.215 43.189 42.059 -0.143 0.000 1.366 169 L HN -0.306 nan 8.230 nan 0.000 0.423 170 N N 1.216 119.426 118.700 -0.816 0.000 2.439 170 N HA 0.118 4.858 4.740 -0.000 0.000 0.243 170 N C -0.299 174.948 175.510 -0.438 0.000 1.088 170 N CA 0.030 52.462 53.050 -1.029 0.000 0.940 170 N CB 0.325 38.319 38.487 -0.823 0.000 1.180 170 N HN 0.487 nan 8.380 nan 0.000 0.505 171 N N 2.789 121.237 118.700 -0.420 0.000 2.230 171 N HA 0.045 4.785 4.740 -0.000 0.000 0.202 171 N C -0.511 174.821 175.510 -0.296 0.000 1.119 171 N CA -0.039 52.822 53.050 -0.314 0.000 0.851 171 N CB 0.151 38.457 38.487 -0.301 0.000 0.990 171 N HN 0.379 nan 8.380 nan 0.000 0.497 172 F N 1.680 121.515 119.950 -0.192 0.000 2.518 172 F HA 0.127 4.654 4.527 -0.000 0.000 0.359 172 F C 1.081 176.818 175.800 -0.105 0.000 1.118 172 F CA 0.282 58.187 58.000 -0.159 0.000 1.287 172 F CB 0.656 39.555 39.000 -0.168 0.000 1.132 172 F HN -0.370 nan 8.300 nan 0.000 0.587 173 K N 1.843 122.321 120.400 0.131 0.000 2.375 173 K HA 0.445 4.765 4.320 -0.000 0.000 0.249 173 K C -1.004 175.630 176.600 0.056 0.000 0.942 173 K CA -0.955 55.369 56.287 0.062 0.000 0.806 173 K CB 2.129 34.644 32.500 0.025 0.000 1.227 173 K HN 0.250 nan 8.250 nan 0.000 0.430 174 V N 1.482 121.415 119.914 0.031 0.000 2.694 174 V HA 0.121 4.241 4.120 -0.000 0.000 0.306 174 V C 1.551 177.653 176.094 0.015 0.000 1.054 174 V CA 2.015 64.322 62.300 0.012 0.000 1.161 174 V CB 0.181 32.011 31.823 0.012 0.000 0.916 174 V HN 1.091 nan 8.190 nan 0.000 0.490 175 G N 3.795 112.598 108.800 0.005 0.000 2.258 175 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.233 175 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.233 175 G C 0.214 175.137 174.900 0.038 0.000 1.006 175 G CA 0.095 45.205 45.100 0.017 0.000 0.620 175 G HN 0.553 nan 8.290 nan 0.000 0.511 176 M N 1.326 120.958 119.600 0.053 0.000 2.245 176 M HA 0.323 4.803 4.480 -0.000 0.000 0.344 176 M C 0.699 177.058 176.300 0.098 0.000 1.170 176 M CA 0.666 56.019 55.300 0.088 0.000 1.135 176 M CB 0.591 33.272 32.600 0.135 0.000 1.574 176 M HN 0.100 nan 8.290 nan 0.000 0.452 177 K N 3.394 123.870 120.400 0.127 0.000 2.095 177 K HA 0.858 5.178 4.320 -0.000 0.000 0.252 177 K C -0.676 175.985 176.600 0.102 0.000 0.977 177 K CA -0.680 55.711 56.287 0.173 0.000 0.900 177 K CB 1.559 34.277 32.500 0.363 0.000 1.060 177 K HN 0.650 nan 8.250 nan 0.000 0.449 178 L N -2.632 118.674 121.223 0.139 0.000 2.947 178 L HA 0.518 4.858 4.340 -0.000 0.000 0.272 178 L C -1.486 175.522 176.870 0.229 0.000 1.071 178 L CA -1.192 53.720 54.840 0.121 0.000 0.987 178 L CB 1.571 43.836 42.059 0.344 0.000 1.577 178 L HN 0.433 nan 8.230 nan 0.000 0.373 179 E N 0.302 120.638 120.200 0.228 0.000 2.187 179 E HA 0.780 5.130 4.350 -0.000 0.000 0.268 179 E C -1.103 175.685 176.600 0.314 0.000 0.896 179 E CA -0.876 55.711 56.400 0.312 0.000 0.766 179 E CB 2.255 32.138 29.700 0.306 0.000 1.142 179 E HN 0.801 nan 8.360 nan 0.000 0.408 180 A N 3.332 126.338 122.820 0.309 0.000 2.515 180 A HA 0.533 4.853 4.320 -0.000 0.000 0.298 180 A C -0.689 177.176 177.584 0.469 0.000 1.059 180 A CA -0.702 51.545 52.037 0.351 0.000 0.698 180 A CB 0.870 19.934 19.000 0.106 0.000 1.289 180 A HN 0.622 nan 8.150 nan 0.000 0.404 181 I N 1.536 122.362 120.570 0.428 0.000 2.588 181 I HA 0.063 4.233 4.170 -0.000 0.000 0.283 181 I C -0.051 176.251 176.117 0.308 0.000 1.119 181 I CA -0.004 61.462 61.300 0.277 0.000 1.419 181 I CB 0.840 38.969 38.000 0.215 0.000 1.394 181 I HN 0.671 nan 8.210 nan 0.000 0.562 182 D N 7.232 127.634 120.400 0.003 0.000 2.352 182 D HA 0.025 4.665 4.640 -0.000 0.000 0.245 182 D C 0.969 177.229 176.300 -0.067 0.000 1.224 182 D CA -0.152 53.735 54.000 -0.188 0.000 0.879 182 D CB 0.830 41.370 40.800 -0.433 0.000 1.057 182 D HN 0.273 nan 8.370 nan 0.000 0.491 183 K N 3.083 123.462 120.400 -0.036 0.000 2.113 183 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 183 K C 1.275 177.822 176.600 -0.089 0.000 1.047 183 K CA 1.108 57.299 56.287 -0.161 0.000 0.928 183 K CB 0.032 32.299 32.500 -0.388 0.000 0.716 183 K HN 0.514 nan 8.250 nan 0.000 0.446 184 K N 0.440 120.797 120.400 -0.071 0.000 2.459 184 K HA 0.027 4.347 4.320 -0.000 0.000 0.193 184 K C 0.098 176.675 176.600 -0.039 0.000 1.030 184 K CA 0.281 56.531 56.287 -0.062 0.000 1.026 184 K CB 0.206 32.645 32.500 -0.102 0.000 0.809 184 K HN 0.112 nan 8.250 nan 0.000 0.504 185 N N 0.494 119.157 118.700 -0.062 0.000 2.732 185 N HA 0.049 4.789 4.740 -0.000 0.000 0.230 185 N C -2.437 173.000 175.510 -0.121 0.000 1.487 185 N CA -0.697 52.311 53.050 -0.070 0.000 0.765 185 N CB 1.318 39.744 38.487 -0.101 0.000 1.384 185 N HN -0.103 nan 8.380 nan 0.000 0.530 186 P HA -0.249 nan 4.420 nan 0.000 0.218 186 P C 1.266 178.319 177.300 -0.411 0.000 1.147 186 P CA 1.178 64.225 63.100 -0.089 0.000 0.827 186 P CB 0.216 32.017 31.700 0.168 0.000 0.778 187 Y N 0.827 120.597 120.300 -0.884 0.000 2.373 187 Y HA 0.032 4.582 4.550 0.000 0.000 0.293 187 Y C 1.145 176.664 175.900 -0.634 0.000 1.129 187 Y CA 0.346 57.674 58.100 -1.287 0.000 1.226 187 Y CB -0.679 37.111 38.460 -1.117 0.000 1.000 187 Y HN -0.196 nan 8.280 nan 0.000 0.549 188 L N 2.193 123.110 121.223 -0.510 0.000 2.305 188 L HA 0.297 4.637 4.340 -0.000 0.000 0.281 188 L C -0.591 176.091 176.870 -0.314 0.000 1.085 188 L CA -0.260 54.309 54.840 -0.451 0.000 0.813 188 L CB 1.226 43.089 42.059 -0.327 0.000 1.157 188 L HN -0.062 nan 8.230 nan 0.000 0.436 189 I N 2.503 122.903 120.570 -0.282 0.000 2.404 189 I HA 0.432 4.602 4.170 -0.000 0.000 0.293 189 I C -0.533 175.539 176.117 -0.075 0.000 0.992 189 I CA -0.350 60.883 61.300 -0.111 0.000 1.149 189 I CB 1.776 39.693 38.000 -0.138 0.000 1.315 189 I HN 0.647 nan 8.210 nan 0.000 0.446 190 C N 5.941 125.289 119.300 0.080 0.000 2.889 190 C HA 0.540 5.000 4.460 -0.000 0.000 0.307 190 C C -2.557 172.566 174.990 0.222 0.000 1.251 190 C CA -1.620 57.456 59.018 0.096 0.000 1.593 190 C CB 2.107 29.899 27.740 0.087 0.000 2.104 190 C HN 0.464 nan 8.230 nan 0.000 0.476 191 P HA 0.380 nan 4.420 nan 0.000 0.271 191 P C -0.725 176.714 177.300 0.231 0.000 1.220 191 P CA 0.762 63.977 63.100 0.190 0.000 0.768 191 P CB 0.848 32.446 31.700 -0.170 0.000 0.848 192 A N 3.047 125.979 122.820 0.187 0.000 2.532 192 A HA 0.838 5.158 4.320 -0.000 0.000 0.290 192 A C -0.779 176.796 177.584 -0.015 0.000 1.143 192 A CA -0.466 51.505 52.037 -0.108 0.000 0.728 192 A CB 1.410 20.073 19.000 -0.561 0.000 1.317 192 A HN 0.420 nan 8.150 nan 0.000 0.414 193 T N 1.365 115.830 114.554 -0.148 0.000 2.912 193 T HA 0.437 4.787 4.350 -0.000 0.000 0.299 193 T C -0.477 174.100 174.700 -0.206 0.000 1.052 193 T CA -0.378 61.671 62.100 -0.085 0.000 0.996 193 T CB 0.957 69.815 68.868 -0.017 0.000 1.070 193 T HN 0.454 nan 8.240 nan 0.000 0.465 194 I N 3.204 123.677 120.570 -0.162 0.000 2.505 194 I HA 0.172 4.342 4.170 -0.000 0.000 0.287 194 I C 1.510 177.531 176.117 -0.160 0.000 1.104 194 I CA 0.385 61.555 61.300 -0.216 0.000 1.387 194 I CB 0.442 38.357 38.000 -0.141 0.000 1.404 194 I HN 0.971 nan 8.210 nan 0.000 0.528 195 G N 4.866 113.537 108.800 -0.215 0.000 2.662 195 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.212 195 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.212 195 G C 0.265 175.128 174.900 -0.061 0.000 1.141 195 G CA 0.308 45.335 45.100 -0.122 0.000 0.797 195 G HN 0.588 nan 8.290 nan 0.000 0.531 196 D N -1.409 118.935 120.400 -0.094 0.000 2.648 196 D HA 0.440 5.080 4.640 -0.000 0.000 0.244 196 D C -1.514 174.815 176.300 0.049 0.000 1.244 196 D CA -0.334 53.664 54.000 -0.003 0.000 0.772 196 D CB 2.010 42.825 40.800 0.025 0.000 1.379 196 D HN -0.093 nan 8.370 nan 0.000 0.428 197 V N 2.287 122.292 119.914 0.151 0.000 2.569 197 V HA 0.514 4.634 4.120 -0.000 0.000 0.301 197 V C -0.678 175.538 176.094 0.202 0.000 1.044 197 V CA -0.712 61.697 62.300 0.183 0.000 0.874 197 V CB 1.956 33.839 31.823 0.100 0.000 1.002 197 V HN 0.432 nan 8.190 nan 0.000 0.424 198 K N 3.485 124.029 120.400 0.240 0.000 2.656 198 K HA 0.622 4.942 4.320 -0.000 0.000 0.241 198 K C 0.606 177.243 176.600 0.063 0.000 0.967 198 K CA 0.062 56.414 56.287 0.108 0.000 0.946 198 K CB 1.888 34.401 32.500 0.021 0.000 1.164 198 K HN 1.055 nan 8.250 nan 0.000 0.459 199 G N 2.911 111.736 108.800 0.041 0.000 2.561 199 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.289 199 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.289 199 G C 0.211 175.155 174.900 0.073 0.000 1.169 199 G CA 0.372 45.492 45.100 0.034 0.000 0.980 199 G HN 0.660 nan 8.290 nan 0.000 0.550 200 D N 2.238 122.713 120.400 0.125 0.000 2.340 200 D HA 0.160 4.800 4.640 -0.000 0.000 0.220 200 D C 0.608 177.099 176.300 0.318 0.000 1.039 200 D CA 0.577 54.746 54.000 0.281 0.000 0.866 200 D CB 0.253 41.228 40.800 0.293 0.000 0.913 200 D HN 0.428 nan 8.370 nan 0.000 0.523 201 E N 0.915 121.249 120.200 0.223 0.000 2.231 201 E HA 0.348 4.698 4.350 -0.000 0.000 0.277 201 E C 0.166 177.002 176.600 0.394 0.000 0.999 201 E CA -0.722 55.857 56.400 0.298 0.000 0.827 201 E CB 2.843 32.671 29.700 0.214 0.000 1.101 201 E HN -0.111 nan 8.360 nan 0.000 0.393 202 V N -0.631 119.494 119.914 0.351 0.000 2.735 202 V HA 0.374 4.494 4.120 -0.000 0.000 0.310 202 V C -0.304 175.758 176.094 -0.053 0.000 1.061 202 V CA -0.919 61.447 62.300 0.110 0.000 0.913 202 V CB 2.044 33.746 31.823 -0.202 0.000 1.005 202 V HN 0.723 nan 8.190 nan 0.000 0.428 203 H N 4.950 123.646 119.070 -0.623 0.000 2.641 203 H HA 0.478 5.034 4.556 0.000 0.000 0.295 203 H C -0.958 173.942 175.328 -0.714 0.000 1.070 203 H CA -0.919 54.471 56.048 -1.097 0.000 1.257 203 H CB 1.235 29.997 29.762 -1.667 0.000 1.393 203 H HN 0.571 nan 8.280 nan 0.000 0.464 204 I N 5.402 125.417 120.570 -0.926 0.000 2.416 204 I HA 0.018 4.188 4.170 -0.000 0.000 0.288 204 I C 0.948 176.439 176.117 -1.042 0.000 1.051 204 I CA -0.030 60.676 61.300 -0.990 0.000 1.375 204 I CB 0.811 38.054 38.000 -1.262 0.000 1.407 204 I HN 0.565 nan 8.210 nan 0.000 0.516 205 T N 3.497 117.571 114.554 -0.800 0.000 2.863 205 T HA 0.653 5.003 4.350 -0.000 0.000 0.285 205 T C -0.664 173.744 174.700 -0.486 0.000 1.009 205 T CA -0.618 61.174 62.100 -0.514 0.000 0.989 205 T CB 1.252 69.939 68.868 -0.301 0.000 1.004 205 T HN 0.109 nan 8.240 nan 0.000 0.455 206 F N 1.541 121.471 119.950 -0.033 0.000 2.410 206 F HA 0.360 4.887 4.527 0.000 0.000 0.349 206 F C 0.463 176.382 175.800 0.199 0.000 1.117 206 F CA -0.868 57.176 58.000 0.074 0.000 1.104 206 F CB 0.837 39.851 39.000 0.024 0.000 1.122 206 F HN 0.531 nan 8.300 nan 0.000 0.483 207 D N 2.314 122.896 120.400 0.304 0.000 2.520 207 D HA 0.305 4.945 4.640 -0.000 0.000 0.243 207 D C 1.120 177.532 176.300 0.187 0.000 1.160 207 D CA 1.462 55.605 54.000 0.237 0.000 0.877 207 D CB 0.562 41.520 40.800 0.264 0.000 1.150 207 D HN 0.854 nan 8.370 nan 0.000 0.494 208 G N 1.209 110.031 108.800 0.036 0.000 2.157 208 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 208 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 208 G C -0.349 174.246 174.900 -0.509 0.000 0.979 208 G CA -0.257 44.701 45.100 -0.236 0.000 0.650 208 G HN 0.437 nan 8.290 nan 0.000 0.529 209 W N 0.671 121.976 121.300 0.008 0.000 2.864 209 W HA 0.696 5.356 4.660 -0.000 0.000 0.343 209 W C 0.853 177.430 176.519 0.096 0.000 1.109 209 W CA -0.313 57.031 57.345 -0.002 0.000 1.192 209 W CB 1.173 30.563 29.460 -0.116 0.000 1.426 209 W HN 0.464 nan 8.180 nan 0.000 0.529 210 S N 0.046 115.987 115.700 0.403 0.000 2.633 210 S HA 0.342 4.812 4.470 -0.000 0.000 0.257 210 S C 1.257 176.053 174.600 0.326 0.000 1.265 210 S CA 0.050 58.429 58.200 0.299 0.000 0.980 210 S CB 0.532 63.889 63.200 0.261 0.000 1.017 210 S HN 0.839 nan 8.310 nan 0.000 0.577 211 G N -0.383 108.549 108.800 0.219 0.000 2.559 211 G HA2 0.149 4.109 3.960 -0.000 0.000 0.216 211 G HA3 0.149 4.109 3.960 -0.000 0.000 0.216 211 G C 1.400 176.408 174.900 0.179 0.000 1.126 211 G CA 0.507 45.718 45.100 0.186 0.000 0.778 211 G HN 1.072 nan 8.290 nan 0.000 0.543 212 A N 0.435 123.363 122.820 0.179 0.000 1.978 212 A HA 0.085 4.405 4.320 -0.000 0.000 0.220 212 A C 1.731 179.205 177.584 -0.184 0.000 1.170 212 A CA 0.982 53.011 52.037 -0.014 0.000 0.636 212 A CB -0.389 18.566 19.000 -0.075 0.000 0.810 212 A HN 0.343 nan 8.150 nan 0.000 0.448 213 F N 0.305 120.313 119.950 0.097 0.000 2.695 213 F HA 0.185 4.712 4.527 -0.000 0.000 0.303 213 F C 0.120 176.062 175.800 0.236 0.000 1.091 213 F CA -0.996 57.041 58.000 0.062 0.000 1.300 213 F CB 0.025 38.928 39.000 -0.161 0.000 1.071 213 F HN 0.017 nan 8.300 nan 0.000 0.578 214 D N 0.147 120.711 120.400 0.272 0.000 2.360 214 D HA 0.235 4.875 4.640 -0.000 0.000 0.242 214 D C -0.469 175.920 176.300 0.148 0.000 1.184 214 D CA 0.590 54.606 54.000 0.027 0.000 0.930 214 D CB 0.661 41.365 40.800 -0.159 0.000 1.161 214 D HN 0.204 nan 8.370 nan 0.000 0.447 215 Y N -2.997 117.239 120.300 -0.107 0.000 2.620 215 Y HA 0.468 5.018 4.550 0.000 0.000 0.331 215 Y C -1.997 173.920 175.900 0.028 0.000 1.173 215 Y CA -1.625 56.511 58.100 0.059 0.000 1.076 215 Y CB 0.106 38.634 38.460 0.115 0.000 1.336 215 Y HN 0.295 nan 8.280 nan 0.000 0.459 216 W N 2.472 124.026 121.300 0.425 0.000 2.449 216 W HA 0.680 5.340 4.660 -0.000 0.000 0.331 216 W C -0.258 176.431 176.519 0.284 0.000 1.119 216 W CA 0.006 57.528 57.345 0.294 0.000 1.240 216 W CB 1.812 31.384 29.460 0.187 0.000 1.251 216 W HN 1.025 nan 8.180 nan 0.000 0.576 217 C N 0.977 120.544 119.300 0.445 0.000 3.311 217 C HA 0.550 5.010 4.460 -0.000 0.000 0.325 217 C C -0.647 174.461 174.990 0.197 0.000 1.352 217 C CA -1.607 57.583 59.018 0.286 0.000 1.308 217 C CB 1.018 28.934 27.740 0.295 0.000 1.619 217 C HN 0.563 nan 8.230 nan 0.000 0.469 218 K N 1.231 121.698 120.400 0.111 0.000 2.355 218 K HA 0.127 4.447 4.320 -0.000 0.000 0.270 218 K C 0.820 177.444 176.600 0.040 0.000 1.003 218 K CA 0.079 56.406 56.287 0.066 0.000 0.957 218 K CB 0.288 32.763 32.500 -0.042 0.000 0.939 218 K HN 1.010 nan 8.250 nan 0.000 0.482 219 Y N 0.539 120.879 120.300 0.066 0.000 2.403 219 Y HA -0.121 4.429 4.550 0.000 0.000 0.291 219 Y C 0.897 176.873 175.900 0.126 0.000 1.143 219 Y CA 1.197 59.358 58.100 0.102 0.000 1.257 219 Y CB -0.260 38.344 38.460 0.239 0.000 0.984 219 Y HN 0.563 nan 8.280 nan 0.000 0.550 220 D N 0.318 120.380 120.400 -0.564 0.000 2.395 220 D HA 0.068 4.708 4.640 -0.000 0.000 0.226 220 D C 0.266 176.455 176.300 -0.186 0.000 1.146 220 D CA 0.046 53.808 54.000 -0.397 0.000 0.830 220 D CB -0.313 40.130 40.800 -0.595 0.000 0.958 220 D HN 0.239 nan 8.370 nan 0.000 0.501 221 S N 0.402 116.029 115.700 -0.122 0.000 2.560 221 S HA 0.036 4.506 4.470 -0.000 0.000 0.284 221 S C 1.155 175.671 174.600 -0.140 0.000 1.327 221 S CA -0.431 57.714 58.200 -0.092 0.000 1.055 221 S CB 0.752 63.930 63.200 -0.038 0.000 0.868 221 S HN 0.067 nan 8.310 nan 0.000 0.506 222 R N 2.336 122.748 120.500 -0.147 0.000 2.310 222 R HA 0.124 4.464 4.340 -0.000 0.000 0.202 222 R C 0.097 176.156 176.300 -0.402 0.000 0.933 222 R CA 0.234 56.193 56.100 -0.235 0.000 1.054 222 R CB -0.528 29.714 30.300 -0.096 0.000 0.985 222 R HN 0.621 nan 8.270 nan 0.000 0.489 223 D N 0.817 121.050 120.400 -0.278 0.000 2.339 223 D HA 0.099 4.739 4.640 -0.000 0.000 0.217 223 D C 0.798 176.912 176.300 -0.311 0.000 1.050 223 D CA 0.227 54.106 54.000 -0.201 0.000 0.856 223 D CB 0.425 41.233 40.800 0.012 0.000 0.922 223 D HN 0.315 nan 8.370 nan 0.000 0.518 224 I N -2.604 117.640 120.570 -0.544 0.000 2.569 224 I HA 0.609 4.779 4.170 -0.000 0.000 0.296 224 I C -1.043 174.681 176.117 -0.655 0.000 1.028 224 I CA -0.975 60.149 61.300 -0.293 0.000 1.082 224 I CB 1.704 39.718 38.000 0.023 0.000 1.264 224 I HN -0.400 nan 8.210 nan 0.000 0.429 225 F N 3.474 123.320 119.950 -0.173 0.000 2.613 225 F HA 0.688 5.215 4.527 0.000 0.000 0.314 225 F C -2.535 172.652 175.800 -1.021 0.000 1.075 225 F CA -2.520 55.052 58.000 -0.712 0.000 0.945 225 F CB 1.690 40.217 39.000 -0.789 0.000 1.310 225 F HN 0.298 nan 8.300 nan 0.000 0.467 226 P HA 0.219 nan 4.420 nan 0.000 0.274 226 P C -0.829 176.289 177.300 -0.302 0.000 1.231 226 P CA -0.217 62.372 63.100 -0.851 0.000 0.790 226 P CB 0.939 32.291 31.700 -0.580 0.000 0.951 227 A N 1.840 124.406 122.820 -0.423 0.000 2.567 227 A HA 0.369 4.689 4.320 -0.000 0.000 0.240 227 A C 1.496 178.834 177.584 -0.410 0.000 1.053 227 A CA 1.022 52.546 52.037 -0.855 0.000 0.755 227 A CB -1.584 16.375 19.000 -1.734 0.000 0.978 227 A HN 0.900 nan 8.150 nan 0.000 0.507 228 G N 0.810 109.577 108.800 -0.056 0.000 2.213 228 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.226 228 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.226 228 G C 1.021 176.014 174.900 0.155 0.000 0.992 228 G CA 0.678 45.880 45.100 0.170 0.000 0.632 228 G HN 1.141 nan 8.290 nan 0.000 0.511 229 W N 0.969 122.252 121.300 -0.029 0.000 2.335 229 W HA -0.179 4.481 4.660 0.000 0.000 0.311 229 W C 2.318 178.779 176.519 -0.098 0.000 1.213 229 W CA 2.173 59.472 57.345 -0.077 0.000 1.274 229 W CB -0.846 28.538 29.460 -0.125 0.000 1.148 229 W HN 0.371 nan 8.180 nan 0.000 0.498 230 C N 0.438 119.819 119.300 0.137 0.000 2.413 230 C HA -0.196 4.264 4.460 -0.000 0.000 0.276 230 C C 2.940 177.894 174.990 -0.060 0.000 1.236 230 C CA 1.532 60.552 59.018 0.003 0.000 1.735 230 C CB -1.482 26.277 27.740 0.032 0.000 2.031 230 C HN 0.374 nan 8.230 nan 0.000 0.474 231 R N 0.236 120.748 120.500 0.020 0.000 2.096 231 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 231 R C 2.123 178.386 176.300 -0.063 0.000 1.127 231 R CA 1.296 57.401 56.100 0.009 0.000 0.968 231 R CB -0.313 30.042 30.300 0.092 0.000 0.861 231 R HN 0.520 nan 8.270 nan 0.000 0.440 232 L N -0.108 121.042 121.223 -0.122 0.000 2.093 232 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 232 L C 2.333 179.038 176.870 -0.276 0.000 1.085 232 L CA 1.865 56.588 54.840 -0.194 0.000 0.755 232 L CB -0.298 41.610 42.059 -0.252 0.000 0.904 232 L HN 0.423 nan 8.230 nan 0.000 0.435 233 T N -4.520 109.794 114.554 -0.399 0.000 3.065 233 T HA 0.196 4.546 4.350 -0.000 0.000 0.252 233 T C 1.358 175.941 174.700 -0.196 0.000 1.099 233 T CA 0.458 62.334 62.100 -0.373 0.000 1.063 233 T CB 0.570 69.092 68.868 -0.577 0.000 0.948 233 T HN 0.438 nan 8.240 nan 0.000 0.506 234 G N 1.045 109.756 108.800 -0.149 0.000 2.132 234 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.234 234 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.234 234 G C -0.226 174.630 174.900 -0.072 0.000 0.989 234 G CA 0.096 45.145 45.100 -0.085 0.000 0.676 234 G HN 0.622 nan 8.290 nan 0.000 0.522 235 D N -0.692 119.650 120.400 -0.097 0.000 2.433 235 D HA 0.550 5.190 4.640 -0.000 0.000 0.255 235 D C 0.558 176.797 176.300 -0.101 0.000 1.226 235 D CA -0.145 53.800 54.000 -0.091 0.000 1.015 235 D CB 1.540 42.280 40.800 -0.100 0.000 1.091 235 D HN 0.120 nan 8.370 nan 0.000 0.527 236 V N 2.143 121.965 119.914 -0.154 0.000 2.398 236 V HA 0.269 4.389 4.120 -0.000 0.000 0.286 236 V C -0.080 175.897 176.094 -0.195 0.000 1.026 236 V CA -0.772 61.429 62.300 -0.165 0.000 0.868 236 V CB 1.399 33.109 31.823 -0.188 0.000 0.982 236 V HN 0.311 nan 8.190 nan 0.000 0.443 237 L N 5.404 126.529 121.223 -0.162 0.000 2.272 237 L HA 0.523 4.863 4.340 -0.000 0.000 0.289 237 L C 0.199 176.913 176.870 -0.260 0.000 1.032 237 L CA 0.108 54.833 54.840 -0.192 0.000 0.810 237 L CB 1.360 43.319 42.059 -0.168 0.000 1.205 237 L HN 0.579 nan 8.230 nan 0.000 0.422 238 Q N 5.299 124.949 119.800 -0.251 0.000 2.394 238 Q HA 0.308 4.648 4.340 -0.000 0.000 0.248 238 Q C -2.181 173.628 176.000 -0.318 0.000 0.992 238 Q CA -1.581 54.083 55.803 -0.231 0.000 0.888 238 Q CB 0.211 28.842 28.738 -0.178 0.000 1.257 238 Q HN 0.486 nan 8.270 nan 0.000 0.462 239 P HA 0.164 nan 4.420 nan 0.000 0.274 239 P C -2.263 174.900 177.300 -0.228 0.000 1.231 239 P CA -1.013 61.895 63.100 -0.320 0.000 0.790 239 P CB -0.082 31.508 31.700 -0.183 0.000 0.951 240 P HA 0.057 nan 4.420 nan 0.000 0.271 240 P C 0.351 177.573 177.300 -0.130 0.000 1.233 240 P CA 0.062 63.093 63.100 -0.116 0.000 0.789 240 P CB 0.391 32.022 31.700 -0.115 0.000 0.951 241 G N -0.134 108.488 108.800 -0.296 0.000 2.683 241 G HA2 0.241 4.201 3.960 -0.000 0.000 0.260 241 G HA3 0.241 4.201 3.960 -0.000 0.000 0.260 241 G C 1.147 175.697 174.900 -0.584 0.000 1.238 241 G CA 0.301 44.821 45.100 -0.966 0.000 0.934 241 G HN 0.588 nan 8.290 nan 0.000 0.534 242 T N -2.721 111.462 114.554 -0.620 0.000 3.031 242 T HA 0.113 4.463 4.350 -0.000 0.000 0.254 242 T C 1.634 176.173 174.700 -0.267 0.000 1.060 242 T CA 0.847 62.743 62.100 -0.341 0.000 1.135 242 T CB -0.354 68.350 68.868 -0.273 0.000 0.896 242 T HN 0.698 nan 8.240 nan 0.000 0.472 243 S N 0.000 115.505 115.700 -0.325 0.000 2.498 243 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 243 S CA 0.000 58.087 58.200 -0.188 0.000 1.107 243 S CB 0.000 63.107 63.200 -0.155 0.000 0.593 243 S HN 0.000 nan 8.310 nan 0.000 0.517