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 3m3p_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLKPVXIIQF SASEGPGHFG DFLAGEHIPF QVLRXDRSDP LPAEIRDCSG DATA SEQUENCE LAXXGGPXSA NDDLPWXPTL LALIRDAVAQ RVPVIGHCLG GQLLAKAXGG DATA SEQUENCE EVTDSPHAEI GWVRAWPQHV PQALEWLGTW DELELFEWHY QTFSIPPGAV DATA SEQUENCE HILRSEHCAN QAYVLDDLHI GFQCHIEXQA HXVREWCSIS PEELKGGAEA DATA SEQUENCE DPAQPXVQSA VEILRDLDVR IATLNRWAEH VYARWIKGLQ REGHHHHHH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.595 174.600 -0.008 0.000 1.055 2 S CA 0.000 58.202 58.200 0.004 0.000 1.107 2 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 3 L N 3.418 124.645 121.223 0.007 0.000 2.461 3 L HA 0.459 4.793 4.340 -0.010 0.000 0.272 3 L C 0.299 177.175 176.870 0.011 0.000 1.197 3 L CA 0.697 55.540 54.840 0.006 0.000 0.836 3 L CB 0.280 42.353 42.059 0.022 0.000 1.105 3 L HN 0.230 nan 8.230 nan 0.000 0.477 4 K N 5.741 126.147 120.400 0.011 0.000 2.355 4 K HA 0.184 4.498 4.320 -0.010 0.000 0.270 4 K C -2.216 174.414 176.600 0.050 0.000 1.003 4 K CA -1.326 54.975 56.287 0.024 0.000 0.957 4 K CB -0.052 32.463 32.500 0.025 0.000 0.939 4 K HN 0.535 nan 8.250 nan 0.000 0.482 5 P HA -0.028 nan 4.420 nan 0.000 0.269 5 P C 0.038 177.423 177.300 0.140 0.000 1.215 5 P CA -0.163 62.993 63.100 0.093 0.000 0.780 5 P CB 0.609 32.352 31.700 0.072 0.000 0.898 9 I N 5.017 125.513 120.570 -0.124 0.000 2.325 9 I HA 0.361 4.525 4.170 -0.010 0.000 0.291 9 I C 0.090 175.882 176.117 -0.541 0.000 1.019 9 I CA -0.028 61.050 61.300 -0.369 0.000 1.302 9 I CB 1.123 38.872 38.000 -0.419 0.000 1.401 9 I HN 0.683 nan 8.210 nan 0.000 0.485 10 Q N 3.985 123.435 119.800 -0.584 0.000 2.309 10 Q HA 0.470 4.804 4.340 -0.010 0.000 0.264 10 Q C -0.747 174.847 176.000 -0.675 0.000 1.008 10 Q CA -0.443 55.086 55.803 -0.458 0.000 0.853 10 Q CB 1.846 30.474 28.738 -0.183 0.000 1.314 10 Q HN 0.504 nan 8.270 nan 0.000 0.448 11 F N 0.107 119.992 119.950 -0.108 0.000 2.706 11 F HA 0.257 4.778 4.527 -0.009 0.000 0.308 11 F C 0.461 176.225 175.800 -0.059 0.000 1.095 11 F CA -0.158 57.773 58.000 -0.114 0.000 1.244 11 F CB 1.308 40.269 39.000 -0.065 0.000 1.063 11 F HN 0.495 nan 8.300 nan 0.000 0.582 12 S N -1.170 114.578 115.700 0.080 0.000 2.615 12 S HA 0.697 5.161 4.470 -0.010 0.000 0.269 12 S C 0.440 175.046 174.600 0.010 0.000 1.161 12 S CA -0.317 57.902 58.200 0.031 0.000 0.817 12 S CB 1.171 64.371 63.200 -0.000 0.000 1.131 12 S HN -0.026 nan 8.310 nan 0.000 0.467 13 A N 1.376 124.200 122.820 0.006 0.000 1.969 13 A HA 0.087 4.401 4.320 -0.010 0.000 0.218 13 A C 2.128 179.735 177.584 0.039 0.000 1.169 13 A CA 1.905 53.953 52.037 0.018 0.000 0.635 13 A CB -1.231 17.780 19.000 0.018 0.000 0.810 13 A HN 1.606 nan 8.150 nan 0.000 0.445 14 S N -0.661 115.054 115.700 0.025 0.000 2.528 14 S HA 0.086 4.550 4.470 -0.010 0.000 0.219 14 S C 0.463 175.175 174.600 0.187 0.000 0.985 14 S CA 0.139 58.389 58.200 0.082 0.000 0.914 14 S CB -0.064 63.138 63.200 0.004 0.000 0.776 14 S HN 0.568 nan 8.310 nan 0.000 0.526 15 E N 1.942 122.198 120.200 0.094 0.000 2.373 15 E HA 0.425 4.769 4.350 -0.010 0.000 0.233 15 E C 0.354 177.040 176.600 0.144 0.000 1.035 15 E CA -0.536 55.966 56.400 0.169 0.000 0.930 15 E CB 0.780 30.496 29.700 0.028 0.000 1.278 15 E HN 0.539 nan 8.360 nan 0.000 0.452 16 G N 1.536 110.422 108.800 0.144 0.000 2.532 16 G HA2 0.182 4.136 3.960 -0.010 0.000 0.291 16 G HA3 0.182 4.136 3.960 -0.010 0.000 0.291 16 G C -1.530 173.399 174.900 0.048 0.000 1.349 16 G CA -0.941 44.209 45.100 0.083 0.000 1.038 16 G HN 0.140 nan 8.290 nan 0.000 0.518 17 P HA 0.088 nan 4.420 nan 0.000 0.222 17 P C 1.419 178.709 177.300 -0.016 0.000 1.147 17 P CA 1.415 64.506 63.100 -0.014 0.000 0.790 17 P CB -0.032 31.631 31.700 -0.062 0.000 0.780 18 G N -0.232 108.571 108.800 0.005 0.000 2.574 18 G HA2 -0.411 3.543 3.960 -0.010 0.000 0.286 18 G HA3 -0.411 3.543 3.960 -0.010 0.000 0.286 18 G C 0.923 175.863 174.900 0.065 0.000 1.212 18 G CA 0.811 45.919 45.100 0.013 0.000 0.979 18 G HN 0.293 nan 8.290 nan 0.000 0.557 19 H N -0.218 118.865 119.070 0.023 0.000 2.422 19 H HA 0.040 4.590 4.556 -0.010 0.000 0.298 19 H C 2.312 177.712 175.328 0.121 0.000 1.098 19 H CA 2.449 58.552 56.048 0.092 0.000 1.315 19 H CB -0.279 29.556 29.762 0.122 0.000 1.382 19 H HN 0.468 nan 8.280 nan 0.000 0.523 20 F N 0.219 120.099 119.950 -0.116 0.000 2.095 20 F HA -0.109 4.413 4.527 -0.009 0.000 0.298 20 F C 2.516 178.058 175.800 -0.430 0.000 1.104 20 F CA 1.774 59.464 58.000 -0.517 0.000 1.232 20 F CB -0.846 37.790 39.000 -0.605 0.000 0.987 20 F HN 0.192 nan 8.300 nan 0.000 0.475 21 G N -0.370 108.154 108.800 -0.460 0.000 2.446 21 G HA2 -0.295 3.659 3.960 -0.010 0.000 0.217 21 G HA3 -0.295 3.659 3.960 -0.010 0.000 0.217 21 G C 1.335 176.007 174.900 -0.379 0.000 1.168 21 G CA 1.116 45.819 45.100 -0.661 0.000 0.771 21 G HN 0.338 nan 8.290 nan 0.000 0.551 22 D N -0.361 119.899 120.400 -0.234 0.000 2.144 22 D HA -0.084 4.550 4.640 -0.010 0.000 0.199 22 D C 1.901 178.048 176.300 -0.255 0.000 0.984 22 D CA 0.400 54.281 54.000 -0.197 0.000 0.834 22 D CB -0.311 40.370 40.800 -0.197 0.000 0.955 22 D HN 0.293 nan 8.370 nan 0.000 0.465 23 F N 1.015 120.700 119.950 -0.441 0.000 2.102 23 F HA -0.098 4.423 4.527 -0.009 0.000 0.298 23 F C 1.961 177.561 175.800 -0.333 0.000 1.105 23 F CA 1.175 58.966 58.000 -0.347 0.000 1.239 23 F CB -0.245 38.587 39.000 -0.280 0.000 0.991 23 F HN -0.098 nan 8.300 nan 0.000 0.474 24 L N -0.053 120.868 121.223 -0.504 0.000 2.083 24 L HA -0.187 4.147 4.340 -0.010 0.000 0.209 24 L C 2.814 179.503 176.870 -0.301 0.000 1.083 24 L CA 1.106 55.672 54.840 -0.457 0.000 0.752 24 L CB -1.311 40.431 42.059 -0.528 0.000 0.899 24 L HN 0.269 nan 8.230 nan 0.000 0.433 25 A N 0.491 123.188 122.820 -0.205 0.000 1.902 25 A HA -0.141 4.173 4.320 -0.010 0.000 0.217 25 A C 2.387 179.697 177.584 -0.457 0.000 1.181 25 A CA 1.790 53.712 52.037 -0.193 0.000 0.623 25 A CB -1.214 17.737 19.000 -0.082 0.000 0.818 25 A HN 0.444 nan 8.150 nan 0.000 0.443 26 G N -0.958 107.586 108.800 -0.427 0.000 2.443 26 G HA2 -0.107 3.847 3.960 -0.010 0.000 0.219 26 G HA3 -0.107 3.847 3.960 -0.010 0.000 0.219 26 G C 1.209 175.825 174.900 -0.474 0.000 1.131 26 G CA 0.738 45.575 45.100 -0.437 0.000 0.775 26 G HN 0.515 nan 8.290 nan 0.000 0.547 27 E N 0.383 120.276 120.200 -0.512 0.000 2.489 27 E HA 0.052 4.396 4.350 -0.010 0.000 0.193 27 E C 0.013 176.527 176.600 -0.144 0.000 1.057 27 E CA -0.218 55.985 56.400 -0.328 0.000 0.866 27 E CB -0.106 29.336 29.700 -0.431 0.000 0.916 27 E HN 0.669 nan 8.360 nan 0.000 0.500 28 H N -0.368 118.629 119.070 -0.120 0.000 2.713 28 H HA -0.170 4.380 4.556 -0.010 0.000 0.311 28 H C -0.335 174.968 175.328 -0.042 0.000 1.175 28 H CA 0.484 56.493 56.048 -0.065 0.000 1.143 28 H CB -2.005 27.724 29.762 -0.054 0.000 1.434 28 H HN 0.173 nan 8.280 nan 0.000 0.418 29 I N 2.449 123.014 120.570 -0.007 0.000 2.304 29 I HA 0.226 4.390 4.170 -0.010 0.000 0.291 29 I C -1.759 174.421 176.117 0.105 0.000 1.018 29 I CA -1.944 59.379 61.300 0.037 0.000 1.260 29 I CB 1.173 39.179 38.000 0.011 0.000 1.390 29 I HN -0.035 nan 8.210 nan 0.000 0.475 30 P HA 0.208 nan 4.420 nan 0.000 0.271 30 P C -1.109 176.297 177.300 0.177 0.000 1.218 30 P CA 0.082 63.216 63.100 0.056 0.000 0.780 30 P CB 0.569 32.272 31.700 0.006 0.000 0.901 31 F N -1.121 118.814 119.950 -0.025 0.000 2.613 31 F HA 0.618 5.139 4.527 -0.010 0.000 0.310 31 F C -0.928 174.871 175.800 -0.002 0.000 1.085 31 F CA -1.124 56.874 58.000 -0.003 0.000 0.945 31 F CB 1.625 40.613 39.000 -0.021 0.000 1.298 31 F HN 0.036 nan 8.300 nan 0.000 0.455 32 Q N 2.547 122.458 119.800 0.186 0.000 2.310 32 Q HA 0.464 4.798 4.340 -0.010 0.000 0.270 32 Q C -1.119 174.957 176.000 0.127 0.000 1.025 32 Q CA -0.784 55.060 55.803 0.069 0.000 0.772 32 Q CB 2.984 31.742 28.738 0.033 0.000 1.253 32 Q HN 0.719 nan 8.270 nan 0.000 0.450 33 V N 4.054 124.028 119.914 0.100 0.000 2.546 33 V HA 0.418 4.532 4.120 -0.010 0.000 0.284 33 V C 0.164 176.248 176.094 -0.016 0.000 1.050 33 V CA -0.357 61.980 62.300 0.062 0.000 0.981 33 V CB 1.130 32.999 31.823 0.076 0.000 0.990 33 V HN 0.558 nan 8.190 nan 0.000 0.474 34 L N 5.728 126.907 121.223 -0.072 0.000 2.356 34 L HA 0.622 4.956 4.340 -0.010 0.000 0.277 34 L C 0.182 176.926 176.870 -0.211 0.000 0.996 34 L CA -0.668 54.098 54.840 -0.122 0.000 0.822 34 L CB 1.787 43.769 42.059 -0.129 0.000 1.256 34 L HN 0.563 nan 8.230 nan 0.000 0.413 38 R N 0.873 121.374 120.500 0.002 0.000 2.432 38 R HA 0.306 4.640 4.340 -0.010 0.000 0.260 38 R C -0.015 176.295 176.300 0.017 0.000 0.935 38 R CA 0.363 56.468 56.100 0.008 0.000 1.080 38 R CB 0.452 30.744 30.300 -0.013 0.000 1.155 38 R HN -0.015 nan 8.270 nan 0.000 0.531 39 S N 1.438 117.157 115.700 0.033 0.000 3.635 39 S HA -0.109 4.355 4.470 -0.010 0.000 0.328 39 S C -0.453 174.157 174.600 0.017 0.000 1.135 39 S CA 0.776 59.014 58.200 0.063 0.000 0.942 39 S CB -1.088 62.163 63.200 0.084 0.000 0.930 39 S HN 0.419 nan 8.310 nan 0.000 0.512 40 D N 2.257 122.635 120.400 -0.036 0.000 2.455 40 D HA 0.343 4.978 4.640 -0.010 0.000 0.241 40 D C -1.703 174.579 176.300 -0.032 0.000 1.138 40 D CA -0.868 53.107 54.000 -0.042 0.000 0.877 40 D CB 0.330 41.086 40.800 -0.074 0.000 1.187 40 D HN 0.180 nan 8.370 nan 0.000 0.451 41 P HA 0.158 nan 4.420 nan 0.000 0.275 41 P C -0.229 177.070 177.300 -0.002 0.000 1.227 41 P CA -0.265 62.841 63.100 0.009 0.000 0.781 41 P CB 0.679 32.388 31.700 0.015 0.000 0.906 42 L N 4.972 126.203 121.223 0.014 0.000 2.375 42 L HA 0.383 4.717 4.340 -0.010 0.000 0.271 42 L C -1.553 175.331 176.870 0.023 0.000 1.107 42 L CA -1.839 53.008 54.840 0.013 0.000 0.806 42 L CB 0.122 42.202 42.059 0.035 0.000 1.146 42 L HN 0.322 nan 8.230 nan 0.000 0.447 43 P HA 0.088 nan 4.420 nan 0.000 0.271 43 P C -0.056 177.264 177.300 0.033 0.000 1.216 43 P CA -0.354 62.762 63.100 0.027 0.000 0.776 43 P CB 1.351 33.069 31.700 0.029 0.000 0.881 44 A N 2.175 125.013 122.820 0.031 0.000 1.969 44 A HA -0.105 4.209 4.320 -0.010 0.000 0.218 44 A C 1.087 178.690 177.584 0.033 0.000 1.169 44 A CA 1.203 53.259 52.037 0.032 0.000 0.635 44 A CB -0.510 18.507 19.000 0.027 0.000 0.810 44 A HN 0.604 nan 8.150 nan 0.000 0.445 45 E N -0.515 119.704 120.200 0.032 0.000 2.102 45 E HA 0.419 4.763 4.350 -0.010 0.000 0.263 45 E C 0.353 176.976 176.600 0.040 0.000 0.894 45 E CA -0.591 55.829 56.400 0.033 0.000 0.746 45 E CB 0.613 30.330 29.700 0.028 0.000 1.129 45 E HN 0.125 nan 8.360 nan 0.000 0.416 46 I N 4.367 124.964 120.570 0.046 0.000 2.335 46 I HA -0.190 3.974 4.170 -0.010 0.000 0.251 46 I C 1.445 177.597 176.117 0.058 0.000 1.129 46 I CA 1.316 62.650 61.300 0.057 0.000 1.402 46 I CB 0.122 38.159 38.000 0.062 0.000 1.069 46 I HN 0.496 nan 8.210 nan 0.000 0.424 47 R N 0.455 120.984 120.500 0.047 0.000 2.328 47 R HA -0.085 4.249 4.340 -0.010 0.000 0.207 47 R C 1.062 177.384 176.300 0.037 0.000 1.056 47 R CA 0.727 56.853 56.100 0.043 0.000 1.016 47 R CB -0.757 29.564 30.300 0.035 0.000 0.872 47 R HN 0.431 nan 8.270 nan 0.000 0.471 48 D N -0.024 120.399 120.400 0.038 0.000 2.371 48 D HA -0.040 4.594 4.640 -0.010 0.000 0.221 48 D C 0.307 176.634 176.300 0.044 0.000 0.986 48 D CA 0.590 54.610 54.000 0.034 0.000 0.899 48 D CB 0.068 40.886 40.800 0.030 0.000 0.902 48 D HN 0.157 nan 8.370 nan 0.000 0.530 49 C N -0.074 119.262 119.300 0.060 0.000 2.493 49 C HA 0.414 4.868 4.460 -0.010 0.000 0.326 49 C C 1.873 176.911 174.990 0.081 0.000 1.200 49 C CA -0.807 58.261 59.018 0.083 0.000 1.739 49 C CB 1.689 29.495 27.740 0.110 0.000 2.300 49 C HN 0.199 nan 8.230 nan 0.000 0.500 50 S N 0.822 116.574 115.700 0.088 0.000 2.470 50 S HA 0.379 4.843 4.470 -0.010 0.000 0.225 50 S C 0.660 175.303 174.600 0.072 0.000 1.006 50 S CA 0.542 58.779 58.200 0.063 0.000 0.934 50 S CB -0.015 63.214 63.200 0.049 0.000 0.778 50 S HN 1.438 nan 8.310 nan 0.000 0.517 51 G N 0.195 109.096 108.800 0.167 0.000 2.601 51 G HA2 0.523 4.477 3.960 -0.010 0.000 0.291 51 G HA3 0.523 4.477 3.960 -0.010 0.000 0.291 51 G C -2.335 172.808 174.900 0.405 0.000 1.456 51 G CA -0.831 44.441 45.100 0.286 0.000 0.804 51 G HN 0.369 nan 8.290 nan 0.000 0.499 52 L N 1.046 122.553 121.223 0.474 0.000 2.349 52 L HA 0.914 5.248 4.340 -0.010 0.000 0.278 52 L C 0.208 177.236 176.870 0.263 0.000 0.996 52 L CA -0.383 54.644 54.840 0.313 0.000 0.825 52 L CB 1.167 43.360 42.059 0.222 0.000 1.243 52 L HN 1.151 nan 8.230 nan 0.000 0.412 57 G N -0.500 108.268 108.800 -0.054 0.000 2.623 57 G HA2 0.852 4.806 3.960 -0.010 0.000 0.290 57 G HA3 0.852 4.806 3.960 -0.010 0.000 0.290 57 G C -2.935 171.910 174.900 -0.091 0.000 1.437 57 G CA -0.515 44.555 45.100 -0.050 0.000 0.798 57 G HN 0.692 nan 8.290 nan 0.000 0.488 61 A N 3.117 125.931 122.820 -0.011 0.000 2.131 61 A HA -0.063 4.251 4.320 -0.010 0.000 0.220 61 A C 1.450 179.018 177.584 -0.026 0.000 1.158 61 A CA 1.676 53.708 52.037 -0.009 0.000 0.665 61 A CB -0.629 18.385 19.000 0.024 0.000 0.795 61 A HN 0.773 nan 8.150 nan 0.000 0.460 62 N N 0.617 119.299 118.700 -0.029 0.000 2.336 62 N HA 0.013 4.747 4.740 -0.010 0.000 0.189 62 N C -0.645 174.824 175.510 -0.068 0.000 1.113 62 N CA 0.188 53.213 53.050 -0.042 0.000 0.858 62 N CB -0.011 38.460 38.487 -0.027 0.000 0.970 62 N HN 0.396 nan 8.380 nan 0.000 0.471 63 D N 0.976 121.324 120.400 -0.085 0.000 2.362 63 D HA -0.001 4.633 4.640 -0.010 0.000 0.242 63 D C -0.064 176.136 176.300 -0.166 0.000 1.132 63 D CA 0.164 54.099 54.000 -0.108 0.000 0.907 63 D CB 0.849 41.592 40.800 -0.096 0.000 1.195 63 D HN -0.046 nan 8.370 nan 0.000 0.429 64 D N 1.715 122.024 120.400 -0.153 0.000 2.494 64 D HA 0.231 4.865 4.640 -0.010 0.000 0.217 64 D C -0.834 175.326 176.300 -0.233 0.000 1.153 64 D CA -0.276 53.621 54.000 -0.172 0.000 0.954 64 D CB -0.384 40.349 40.800 -0.112 0.000 1.034 64 D HN 0.178 nan 8.370 nan 0.000 0.518 65 L N 3.986 124.971 121.223 -0.396 0.000 2.330 65 L HA 0.470 4.804 4.340 -0.010 0.000 0.271 65 L C -0.945 175.573 176.870 -0.587 0.000 1.013 65 L CA -1.707 52.782 54.840 -0.585 0.000 0.816 65 L CB 1.929 43.348 42.059 -1.066 0.000 1.287 65 L HN 0.167 nan 8.230 nan 0.000 0.435 66 P HA -0.096 nan 4.420 nan 0.000 0.220 66 P C -0.136 177.116 177.300 -0.080 0.000 1.148 66 P CA 0.999 64.001 63.100 -0.164 0.000 0.803 66 P CB 0.050 31.744 31.700 -0.010 0.000 0.782 70 T N 0.982 115.605 114.554 0.114 0.000 2.777 70 T HA -0.083 4.261 4.350 -0.010 0.000 0.266 70 T C 1.630 176.417 174.700 0.145 0.000 1.040 70 T CA 1.510 63.683 62.100 0.122 0.000 1.141 70 T CB -0.316 68.635 68.868 0.139 0.000 0.868 70 T HN 0.016 nan 8.240 nan 0.000 0.444 71 L N 0.883 122.240 121.223 0.223 0.000 2.072 71 L HA 0.143 4.477 4.340 -0.010 0.000 0.205 71 L C 2.114 179.083 176.870 0.165 0.000 1.079 71 L CA 1.439 56.413 54.840 0.223 0.000 0.752 71 L CB -0.672 41.608 42.059 0.368 0.000 0.906 71 L HN 0.229 nan 8.230 nan 0.000 0.436 72 L N -0.552 120.762 121.223 0.151 0.000 2.042 72 L HA -0.203 4.131 4.340 -0.010 0.000 0.210 72 L C 2.685 179.593 176.870 0.063 0.000 1.076 72 L CA 1.247 56.143 54.840 0.094 0.000 0.749 72 L CB -1.057 41.042 42.059 0.067 0.000 0.893 72 L HN 0.376 nan 8.230 nan 0.000 0.432 73 A N -0.048 122.810 122.820 0.063 0.000 1.902 73 A HA -0.220 4.094 4.320 -0.010 0.000 0.217 73 A C 2.224 179.837 177.584 0.048 0.000 1.181 73 A CA 1.602 53.667 52.037 0.047 0.000 0.623 73 A CB -0.656 18.371 19.000 0.045 0.000 0.818 73 A HN 0.317 nan 8.150 nan 0.000 0.443 74 L N -0.075 121.186 121.223 0.063 0.000 2.046 74 L HA -0.115 4.219 4.340 -0.010 0.000 0.208 74 L C 2.231 179.133 176.870 0.054 0.000 1.077 74 L CA 1.669 56.545 54.840 0.061 0.000 0.747 74 L CB -0.388 41.714 42.059 0.072 0.000 0.896 74 L HN 0.447 nan 8.230 nan 0.000 0.432 75 I N -0.940 119.662 120.570 0.054 0.000 2.179 75 I HA -0.315 3.849 4.170 -0.010 0.000 0.242 75 I C 2.609 178.721 176.117 -0.008 0.000 1.088 75 I CA 1.235 62.552 61.300 0.028 0.000 1.357 75 I CB -0.379 37.640 38.000 0.033 0.000 1.051 75 I HN 0.210 nan 8.210 nan 0.000 0.409 76 R N 0.626 121.125 120.500 -0.001 0.000 2.103 76 R HA -0.199 4.135 4.340 -0.010 0.000 0.242 76 R C 1.904 178.204 176.300 -0.000 0.000 1.142 76 R CA 1.827 57.920 56.100 -0.011 0.000 0.960 76 R CB -0.515 29.785 30.300 -0.001 0.000 0.858 76 R HN 0.386 nan 8.270 nan 0.000 0.439 77 D N 0.395 120.807 120.400 0.019 0.000 2.144 77 D HA -0.106 4.528 4.640 -0.010 0.000 0.199 77 D C 1.820 178.143 176.300 0.039 0.000 0.984 77 D CA 1.425 55.443 54.000 0.030 0.000 0.834 77 D CB -0.281 40.542 40.800 0.038 0.000 0.955 77 D HN 0.239 nan 8.370 nan 0.000 0.465 78 A N 0.622 123.466 122.820 0.041 0.000 1.883 78 A HA -0.167 4.147 4.320 -0.010 0.000 0.217 78 A C 2.537 180.162 177.584 0.068 0.000 1.186 78 A CA 1.536 53.615 52.037 0.070 0.000 0.624 78 A CB -0.860 18.189 19.000 0.083 0.000 0.822 78 A HN 0.151 nan 8.150 nan 0.000 0.444 79 V N -0.118 119.772 119.914 -0.040 0.000 2.343 79 V HA -0.254 3.860 4.120 -0.010 0.000 0.247 79 V C 3.049 179.185 176.094 0.069 0.000 1.051 79 V CA 1.980 64.243 62.300 -0.060 0.000 1.036 79 V CB -1.313 30.380 31.823 -0.218 0.000 0.654 79 V HN 0.628 nan 8.190 nan 0.000 0.451 80 A N -0.933 121.911 122.820 0.040 0.000 1.933 80 A HA -0.211 4.103 4.320 -0.010 0.000 0.218 80 A C 2.079 179.701 177.584 0.064 0.000 1.175 80 A CA 1.453 53.519 52.037 0.049 0.000 0.628 80 A CB -0.324 18.695 19.000 0.033 0.000 0.814 80 A HN 0.534 nan 8.150 nan 0.000 0.444 81 Q N -1.227 118.616 119.800 0.071 0.000 2.360 81 Q HA 0.122 4.456 4.340 -0.010 0.000 0.202 81 Q C -0.219 175.832 176.000 0.084 0.000 0.915 81 Q CA 0.129 55.973 55.803 0.069 0.000 0.943 81 Q CB 0.174 28.948 28.738 0.061 0.000 1.064 81 Q HN 0.696 nan 8.270 nan 0.000 0.511 82 R N -0.548 120.025 120.500 0.122 0.000 3.651 82 R HA -0.126 4.208 4.340 -0.010 0.000 0.292 82 R C -0.691 175.681 176.300 0.120 0.000 1.161 82 R CA 0.250 56.429 56.100 0.133 0.000 0.787 82 R CB -2.460 27.884 30.300 0.073 0.000 1.249 82 R HN -0.043 nan 8.270 nan 0.000 0.476 83 V N 2.622 122.634 119.914 0.163 0.000 2.368 83 V HA 0.212 4.326 4.120 -0.010 0.000 0.266 83 V C -1.192 175.065 176.094 0.271 0.000 1.045 83 V CA -1.449 60.941 62.300 0.150 0.000 0.899 83 V CB 1.171 33.075 31.823 0.135 0.000 1.006 83 V HN 0.037 nan 8.190 nan 0.000 0.470 84 P HA 0.145 nan 4.420 nan 0.000 0.269 84 P C -0.775 176.928 177.300 0.670 0.000 1.209 84 P CA 0.117 63.379 63.100 0.269 0.000 0.776 84 P CB 1.196 32.737 31.700 -0.264 0.000 0.876 85 V N 4.553 125.024 119.914 0.928 0.000 2.604 85 V HA 0.490 4.604 4.120 -0.010 0.000 0.305 85 V C 0.338 176.698 176.094 0.443 0.000 1.043 85 V CA -0.724 61.938 62.300 0.604 0.000 0.888 85 V CB 1.950 33.933 31.823 0.267 0.000 0.995 85 V HN 0.517 nan 8.190 nan 0.000 0.429 86 I N 2.737 123.269 120.570 -0.063 0.000 2.498 86 I HA 0.860 5.024 4.170 -0.010 0.000 0.290 86 I C 0.090 175.987 176.117 -0.367 0.000 1.032 86 I CA -0.158 60.833 61.300 -0.515 0.000 1.073 86 I CB 1.761 38.931 38.000 -1.384 0.000 1.251 86 I HN 0.770 nan 8.210 nan 0.000 0.426 87 G N 4.935 113.547 108.800 -0.313 0.000 2.590 87 G HA2 0.556 4.510 3.960 -0.010 0.000 0.310 87 G HA3 0.556 4.510 3.960 -0.010 0.000 0.310 87 G C -1.844 172.954 174.900 -0.170 0.000 1.347 87 G CA -0.408 44.599 45.100 -0.155 0.000 0.963 87 G HN 0.694 nan 8.290 nan 0.000 0.494 88 H N 0.891 119.948 119.070 -0.021 0.000 2.551 88 H HA 0.480 5.030 4.556 -0.009 0.000 0.321 88 H C 0.780 176.081 175.328 -0.045 0.000 1.028 88 H CA 0.232 56.271 56.048 -0.014 0.000 1.215 88 H CB 1.121 30.874 29.762 -0.015 0.000 1.414 88 H HN 0.877 nan 8.280 nan 0.000 0.480 89 C N 2.226 121.530 119.300 0.006 0.000 1.976 89 C HA -0.358 4.096 4.460 -0.010 0.000 0.111 89 C C 2.453 177.469 174.990 0.042 0.000 0.830 89 C CA 1.613 60.591 59.018 -0.066 0.000 0.873 89 C CB -1.404 26.147 27.740 -0.314 0.000 3.215 89 C HN 0.938 nan 8.230 nan 0.000 1.057 90 L N 2.304 123.529 121.223 0.003 0.000 2.051 90 L HA 0.077 4.411 4.340 -0.010 0.000 0.214 90 L C 2.362 179.226 176.870 -0.011 0.000 1.076 90 L CA 3.619 58.430 54.840 -0.048 0.000 0.758 90 L CB -1.308 40.602 42.059 -0.247 0.000 0.890 90 L HN 0.885 nan 8.230 nan 0.000 0.433 91 G N -1.332 107.501 108.800 0.056 0.000 2.440 91 G HA2 -0.230 3.724 3.960 -0.010 0.000 0.218 91 G HA3 -0.230 3.724 3.960 -0.010 0.000 0.218 91 G C 1.519 176.453 174.900 0.057 0.000 1.154 91 G CA 0.632 45.802 45.100 0.117 0.000 0.767 91 G HN 0.629 nan 8.290 nan 0.000 0.552 92 G N 0.167 108.995 108.800 0.047 0.000 2.418 92 G HA2 -0.174 3.780 3.960 -0.010 0.000 0.217 92 G HA3 -0.174 3.780 3.960 -0.010 0.000 0.217 92 G C 1.799 176.683 174.900 -0.027 0.000 1.158 92 G CA 1.060 46.139 45.100 -0.036 0.000 0.771 92 G HN 0.519 nan 8.290 nan 0.000 0.545 93 Q N -0.334 119.583 119.800 0.196 0.000 2.124 93 Q HA 0.063 4.397 4.340 -0.010 0.000 0.202 93 Q C 2.625 178.675 176.000 0.084 0.000 0.977 93 Q CA 0.829 56.773 55.803 0.234 0.000 0.850 93 Q CB -0.206 28.671 28.738 0.232 0.000 0.901 93 Q HN 0.442 nan 8.270 nan 0.000 0.429 94 L N -0.016 121.245 121.223 0.063 0.000 2.109 94 L HA -0.152 4.182 4.340 -0.010 0.000 0.207 94 L C 2.312 179.205 176.870 0.040 0.000 1.086 94 L CA 0.271 55.151 54.840 0.066 0.000 0.760 94 L CB -0.390 41.739 42.059 0.116 0.000 0.910 94 L HN 0.257 nan 8.230 nan 0.000 0.437 95 L N 0.578 121.816 121.223 0.026 0.000 2.013 95 L HA -0.212 4.122 4.340 -0.010 0.000 0.212 95 L C 2.624 179.459 176.870 -0.059 0.000 1.073 95 L CA 2.194 57.034 54.840 0.001 0.000 0.753 95 L CB -0.770 41.303 42.059 0.022 0.000 0.890 95 L HN 0.160 nan 8.230 nan 0.000 0.432 96 A N -0.683 122.064 122.820 -0.121 0.000 1.877 96 A HA -0.267 4.047 4.320 -0.010 0.000 0.216 96 A C 2.464 179.964 177.584 -0.140 0.000 1.186 96 A CA 2.003 53.879 52.037 -0.270 0.000 0.620 96 A CB -0.651 18.119 19.000 -0.384 0.000 0.822 96 A HN 0.521 nan 8.150 nan 0.000 0.443 97 K N -0.152 120.216 120.400 -0.054 0.000 2.057 97 K HA 0.046 4.360 4.320 -0.010 0.000 0.207 97 K C 1.233 177.816 176.600 -0.029 0.000 1.049 97 K CA 0.812 57.083 56.287 -0.025 0.000 0.931 97 K CB -0.443 32.061 32.500 0.008 0.000 0.714 97 K HN 0.491 nan 8.250 nan 0.000 0.440 101 G N 0.377 109.123 108.800 -0.090 0.000 2.616 101 G HA2 0.541 4.495 3.960 -0.010 0.000 0.268 101 G HA3 0.541 4.495 3.960 -0.010 0.000 0.268 101 G C -0.070 174.810 174.900 -0.033 0.000 1.213 101 G CA 0.117 45.170 45.100 -0.078 0.000 0.926 101 G HN 0.579 nan 8.290 nan 0.000 0.523 102 E N -2.041 118.154 120.200 -0.008 0.000 2.336 102 E HA 0.607 4.951 4.350 -0.010 0.000 0.267 102 E C -1.576 175.049 176.600 0.042 0.000 0.906 102 E CA -0.976 55.428 56.400 0.008 0.000 0.781 102 E CB 2.390 32.087 29.700 -0.004 0.000 1.261 102 E HN 0.206 nan 8.360 nan 0.000 0.436 103 V N 1.663 121.601 119.914 0.039 0.000 2.444 103 V HA 0.492 4.606 4.120 -0.010 0.000 0.294 103 V C -0.265 175.847 176.094 0.030 0.000 1.022 103 V CA -0.306 62.028 62.300 0.056 0.000 0.850 103 V CB 1.355 33.219 31.823 0.069 0.000 0.992 103 V HN 0.944 nan 8.190 nan 0.000 0.426 104 T N -0.023 114.546 114.554 0.025 0.000 2.901 104 T HA 0.518 4.862 4.350 -0.010 0.000 0.293 104 T C -0.845 173.868 174.700 0.021 0.000 1.084 104 T CA -0.954 61.154 62.100 0.013 0.000 1.008 104 T CB 1.958 70.826 68.868 -0.001 0.000 1.170 104 T HN 0.423 nan 8.240 nan 0.000 0.509 105 D N 2.019 122.427 120.400 0.013 0.000 2.425 105 D HA 0.260 4.894 4.640 -0.010 0.000 0.247 105 D C 0.132 176.437 176.300 0.008 0.000 1.147 105 D CA 0.215 54.228 54.000 0.021 0.000 0.879 105 D CB 0.962 41.764 40.800 0.003 0.000 1.179 105 D HN 0.500 nan 8.370 nan 0.000 0.456 106 S N 3.115 118.829 115.700 0.024 0.000 2.564 106 S HA 0.098 4.562 4.470 -0.010 0.000 0.278 106 S C -1.165 173.395 174.600 -0.068 0.000 1.333 106 S CA -1.051 57.147 58.200 -0.003 0.000 1.048 106 S CB 1.196 64.401 63.200 0.007 0.000 0.900 106 S HN 0.336 nan 8.310 nan 0.000 0.505 107 P HA -0.083 nan 4.420 nan 0.000 0.216 107 P C -0.068 176.890 177.300 -0.570 0.000 1.153 107 P CA 1.431 64.328 63.100 -0.337 0.000 0.858 107 P CB 0.125 31.626 31.700 -0.332 0.000 0.789 108 H N -2.145 116.906 119.070 -0.032 0.000 2.679 108 H HA 0.546 5.097 4.556 -0.009 0.000 0.360 108 H C -0.163 175.058 175.328 -0.179 0.000 1.105 108 H CA -1.420 54.559 56.048 -0.115 0.000 1.196 108 H CB 1.719 31.355 29.762 -0.209 0.000 1.636 108 H HN -0.044 nan 8.280 nan 0.000 0.531 109 A N 2.254 125.002 122.820 -0.120 0.000 2.327 109 A HA 0.298 4.612 4.320 -0.010 0.000 0.255 109 A C 0.016 177.336 177.584 -0.441 0.000 1.099 109 A CA -0.279 51.530 52.037 -0.380 0.000 0.801 109 A CB 0.364 19.059 19.000 -0.508 0.000 1.062 109 A HN 0.772 nan 8.150 nan 0.000 0.496 110 E N -0.085 119.720 120.200 -0.658 0.000 2.216 110 E HA 0.535 4.879 4.350 -0.010 0.000 0.260 110 E C -1.547 174.758 176.600 -0.492 0.000 0.880 110 E CA -0.023 56.112 56.400 -0.442 0.000 0.765 110 E CB 1.697 31.278 29.700 -0.199 0.000 1.174 110 E HN 0.504 nan 8.360 nan 0.000 0.417 111 I N 2.724 122.991 120.570 -0.505 0.000 2.497 111 I HA 0.586 4.750 4.170 -0.010 0.000 0.284 111 I C 0.389 176.148 176.117 -0.597 0.000 1.060 111 I CA -0.448 60.439 61.300 -0.688 0.000 1.071 111 I CB 1.570 38.996 38.000 -0.957 0.000 1.216 111 I HN 0.779 nan 8.210 nan 0.000 0.442 112 G N 4.914 113.265 108.800 -0.749 0.000 2.297 112 G HA2 -0.121 3.833 3.960 -0.010 0.000 0.209 112 G HA3 -0.121 3.833 3.960 -0.010 0.000 0.209 112 G C -1.863 172.641 174.900 -0.660 0.000 1.267 112 G CA -0.973 43.713 45.100 -0.690 0.000 1.127 112 G HN 0.460 nan 8.290 nan 0.000 0.498 113 W N 0.190 121.443 121.300 -0.078 0.000 2.338 113 W HA 0.603 5.257 4.660 -0.010 0.000 0.307 113 W C 0.186 176.694 176.519 -0.019 0.000 1.167 113 W CA -0.663 56.690 57.345 0.013 0.000 1.208 113 W CB 1.774 31.277 29.460 0.072 0.000 1.228 113 W HN 0.315 nan 8.180 nan 0.000 0.499 114 V N 4.357 124.393 119.914 0.204 0.000 2.680 114 V HA 0.435 4.549 4.120 -0.010 0.000 0.309 114 V C 0.171 176.278 176.094 0.023 0.000 1.052 114 V CA -1.623 60.734 62.300 0.095 0.000 0.908 114 V CB 1.791 33.651 31.823 0.062 0.000 1.001 114 V HN 0.446 nan 8.190 nan 0.000 0.431 115 R N 2.447 122.903 120.500 -0.073 0.000 2.442 115 R HA 0.658 4.992 4.340 -0.010 0.000 0.291 115 R C -0.168 175.734 176.300 -0.663 0.000 1.069 115 R CA 0.104 55.980 56.100 -0.373 0.000 1.022 115 R CB 0.798 30.898 30.300 -0.333 0.000 0.976 115 R HN 0.851 nan 8.270 nan 0.000 0.443 116 A N 3.376 125.636 122.820 -0.934 0.000 2.556 116 A HA 0.662 4.976 4.320 -0.010 0.000 0.294 116 A C -1.749 175.255 177.584 -0.968 0.000 1.091 116 A CA -0.747 50.853 52.037 -0.729 0.000 0.704 116 A CB 1.552 20.416 19.000 -0.228 0.000 1.300 116 A HN 0.661 nan 8.150 nan 0.000 0.406 117 W N 0.943 122.216 121.300 -0.044 0.000 2.781 117 W HA 0.410 5.063 4.660 -0.011 0.000 0.333 117 W C -2.889 173.571 176.519 -0.098 0.000 1.047 117 W CA -2.278 55.031 57.345 -0.061 0.000 1.236 117 W CB 1.747 31.169 29.460 -0.062 0.000 1.394 117 W HN 0.411 nan 8.180 nan 0.000 0.466 118 P HA -0.071 nan 4.420 nan 0.000 0.267 118 P C 0.111 177.338 177.300 -0.122 0.000 1.200 118 P CA 0.400 63.481 63.100 -0.031 0.000 0.772 118 P CB 0.677 32.394 31.700 0.028 0.000 0.855 119 Q N 1.262 120.905 119.800 -0.262 0.000 2.373 119 Q HA 0.031 4.365 4.340 -0.010 0.000 0.255 119 Q C 0.279 175.961 176.000 -0.531 0.000 0.980 119 Q CA 0.488 56.067 55.803 -0.374 0.000 0.882 119 Q CB 0.099 28.596 28.738 -0.402 0.000 1.249 119 Q HN 0.560 nan 8.270 nan 0.000 0.438 120 H N 0.734 119.286 119.070 -0.863 0.000 2.970 120 H HA 0.248 4.798 4.556 -0.009 0.000 0.226 120 H C 0.064 174.923 175.328 -0.781 0.000 1.909 120 H CA -0.568 54.501 56.048 -1.632 0.000 1.388 120 H CB -0.230 28.818 29.762 -1.191 0.000 1.773 120 H HN 0.216 nan 8.280 nan 0.000 0.559 121 V N -0.604 119.144 119.914 -0.277 0.000 2.876 121 V HA 0.278 4.392 4.120 -0.010 0.000 0.312 121 V C -2.200 174.156 176.094 0.436 0.000 1.085 121 V CA -2.341 60.046 62.300 0.146 0.000 0.945 121 V CB 2.708 34.563 31.823 0.054 0.000 1.017 121 V HN 0.133 nan 8.190 nan 0.000 0.428 122 P HA -0.094 nan 4.420 nan 0.000 0.220 122 P C 1.167 178.653 177.300 0.310 0.000 1.148 122 P CA 1.284 64.583 63.100 0.333 0.000 0.803 122 P CB 0.330 32.157 31.700 0.211 0.000 0.782 123 Q N 0.254 120.227 119.800 0.288 0.000 2.170 123 Q HA -0.064 4.270 4.340 -0.010 0.000 0.203 123 Q C 2.397 178.633 176.000 0.393 0.000 0.976 123 Q CA 1.964 57.971 55.803 0.341 0.000 0.858 123 Q CB -1.311 27.573 28.738 0.243 0.000 0.907 123 Q HN 0.235 nan 8.270 nan 0.000 0.433 124 A N 0.226 123.241 122.820 0.324 0.000 1.898 124 A HA -0.129 4.185 4.320 -0.010 0.000 0.216 124 A C 1.984 179.795 177.584 0.379 0.000 1.181 124 A CA 1.181 53.403 52.037 0.308 0.000 0.620 124 A CB -0.653 18.460 19.000 0.188 0.000 0.819 124 A HN 0.372 nan 8.150 nan 0.000 0.442 125 L N 0.197 121.678 121.223 0.432 0.000 2.017 125 L HA -0.160 4.174 4.340 -0.010 0.000 0.208 125 L C 2.284 179.267 176.870 0.188 0.000 1.073 125 L CA 2.768 57.735 54.840 0.213 0.000 0.745 125 L CB -0.675 41.404 42.059 0.033 0.000 0.894 125 L HN 0.611 nan 8.230 nan 0.000 0.432 126 E N -1.443 118.895 120.200 0.230 0.000 2.051 126 E HA -0.270 4.074 4.350 -0.010 0.000 0.192 126 E C 1.969 178.680 176.600 0.185 0.000 0.991 126 E CA 2.007 58.500 56.400 0.155 0.000 0.799 126 E CB -0.391 29.376 29.700 0.111 0.000 0.748 126 E HN 0.613 nan 8.360 nan 0.000 0.449 127 W N -0.022 121.431 121.300 0.255 0.000 2.539 127 W HA 0.154 4.809 4.660 -0.007 0.000 0.281 127 W C 1.986 178.743 176.519 0.396 0.000 1.220 127 W CA 0.242 57.766 57.345 0.299 0.000 1.332 127 W CB 0.125 29.708 29.460 0.206 0.000 1.095 127 W HN 0.082 nan 8.180 nan 0.000 0.571 128 L N -0.895 120.593 121.223 0.442 0.000 2.463 128 L HA 0.377 4.711 4.340 -0.010 0.000 0.219 128 L C 1.932 178.717 176.870 -0.141 0.000 1.088 128 L CA 0.848 55.841 54.840 0.254 0.000 0.849 128 L CB -0.530 41.611 42.059 0.137 0.000 1.012 128 L HN 0.221 nan 8.230 nan 0.000 0.468 129 G N 0.027 108.659 108.800 -0.278 0.000 2.194 129 G HA2 -0.245 3.709 3.960 -0.010 0.000 0.236 129 G HA3 -0.245 3.709 3.960 -0.010 0.000 0.236 129 G C 0.333 175.107 174.900 -0.209 0.000 0.987 129 G CA 0.211 44.974 45.100 -0.563 0.000 0.635 129 G HN 0.350 nan 8.290 nan 0.000 0.520 130 T N -2.640 111.863 114.554 -0.084 0.000 2.775 130 T HA 0.470 4.814 4.350 -0.010 0.000 0.320 130 T C -1.060 173.743 174.700 0.173 0.000 1.597 130 T CA 0.150 62.223 62.100 -0.044 0.000 1.022 130 T CB 0.387 69.206 68.868 -0.081 0.000 1.485 130 T HN 0.355 nan 8.240 nan 0.000 0.494 131 W N 1.439 122.691 121.300 -0.080 0.000 3.220 131 W HA 0.359 5.014 4.660 -0.008 0.000 0.328 131 W C 0.092 176.602 176.519 -0.015 0.000 1.205 131 W CA -0.694 56.620 57.345 -0.052 0.000 1.773 131 W CB -0.494 28.881 29.460 -0.141 0.000 1.086 131 W HN 0.546 nan 8.180 nan 0.000 0.622 132 D N 0.619 121.100 120.400 0.136 0.000 2.368 132 D HA -0.035 4.599 4.640 -0.010 0.000 0.240 132 D C 0.378 176.682 176.300 0.006 0.000 1.169 132 D CA 0.157 54.204 54.000 0.078 0.000 0.906 132 D CB 0.680 41.479 40.800 -0.001 0.000 1.187 132 D HN 0.023 nan 8.370 nan 0.000 0.435 133 E N 0.453 120.653 120.200 0.001 0.000 2.502 133 E HA 0.056 4.400 4.350 -0.010 0.000 0.261 133 E C -0.718 175.697 176.600 -0.309 0.000 0.974 133 E CA 0.100 56.353 56.400 -0.246 0.000 0.936 133 E CB 0.389 29.971 29.700 -0.196 0.000 0.926 133 E HN 0.274 nan 8.360 nan 0.000 0.459 134 L N 3.287 124.246 121.223 -0.440 0.000 2.319 134 L HA 0.418 4.752 4.340 -0.010 0.000 0.267 134 L C -0.110 176.597 176.870 -0.272 0.000 1.011 134 L CA -0.819 53.766 54.840 -0.424 0.000 0.818 134 L CB 1.829 43.475 42.059 -0.689 0.000 1.316 134 L HN 0.623 nan 8.230 nan 0.000 0.432 135 E N 2.155 122.319 120.200 -0.060 0.000 2.151 135 E HA 0.555 4.899 4.350 -0.010 0.000 0.275 135 E C -1.587 175.231 176.600 0.362 0.000 0.936 135 E CA -0.566 55.900 56.400 0.110 0.000 0.777 135 E CB 1.239 31.008 29.700 0.116 0.000 1.108 135 E HN 0.419 nan 8.360 nan 0.000 0.401 136 L N 4.217 125.645 121.223 0.343 0.000 2.334 136 L HA 0.492 4.826 4.340 -0.010 0.000 0.273 136 L C -0.460 176.641 176.870 0.385 0.000 1.013 136 L CA -1.162 53.919 54.840 0.403 0.000 0.816 136 L CB 1.137 43.352 42.059 0.259 0.000 1.278 136 L HN 0.593 nan 8.230 nan 0.000 0.431 137 F N 2.393 122.432 119.950 0.147 0.000 2.405 137 F HA 0.375 4.896 4.527 -0.010 0.000 0.355 137 F C 0.083 175.914 175.800 0.051 0.000 1.121 137 F CA -0.133 57.742 58.000 -0.208 0.000 1.112 137 F CB 0.733 39.463 39.000 -0.449 0.000 1.126 137 F HN 0.387 nan 8.300 nan 0.000 0.481 138 E N 5.307 125.108 120.200 -0.665 0.000 2.256 138 E HA 0.230 4.574 4.350 -0.010 0.000 0.267 138 E C -1.577 174.884 176.600 -0.231 0.000 0.892 138 E CA -0.479 55.809 56.400 -0.186 0.000 0.775 138 E CB 2.461 32.121 29.700 -0.066 0.000 1.207 138 E HN 0.761 nan 8.360 nan 0.000 0.420 139 W N 4.423 125.723 121.300 -0.001 0.000 1.824 139 W HA 0.124 4.778 4.660 -0.011 0.000 0.304 139 W C -1.683 174.851 176.519 0.024 0.000 1.021 139 W CA -0.308 56.998 57.345 -0.066 0.000 1.088 139 W CB -0.109 29.371 29.460 0.034 0.000 1.089 139 W HN 0.754 nan 8.180 nan 0.000 0.296 140 H N -0.008 119.067 119.070 0.009 0.000 3.046 140 H HA 0.492 5.042 4.556 -0.010 0.000 0.361 140 H C -1.271 173.902 175.328 -0.259 0.000 1.235 140 H CA -0.687 55.346 56.048 -0.024 0.000 1.146 140 H CB 1.392 31.164 29.762 0.017 0.000 1.859 140 H HN -0.041 nan 8.280 nan 0.000 0.548 141 Y N -0.064 120.253 120.300 0.028 0.000 2.430 141 Y HA 0.281 4.824 4.550 -0.011 0.000 0.248 141 Y C 0.559 176.474 175.900 0.025 0.000 1.108 141 Y CA -0.127 57.948 58.100 -0.043 0.000 1.264 141 Y CB 1.064 39.525 38.460 0.002 0.000 1.172 141 Y HN 0.518 nan 8.280 nan 0.000 0.520 142 Q N -0.630 119.334 119.800 0.274 0.000 2.495 142 Q HA 0.576 4.910 4.340 -0.010 0.000 0.283 142 Q C -0.845 175.260 176.000 0.176 0.000 1.097 142 Q CA -0.852 55.060 55.803 0.181 0.000 0.836 142 Q CB 2.619 31.433 28.738 0.127 0.000 1.426 142 Q HN -0.029 nan 8.270 nan 0.000 0.459 143 T N 0.389 114.965 114.554 0.035 0.000 2.933 143 T HA 0.591 4.935 4.350 -0.010 0.000 0.305 143 T C -1.526 173.111 174.700 -0.104 0.000 1.092 143 T CA -0.715 61.302 62.100 -0.138 0.000 1.008 143 T CB 0.532 69.327 68.868 -0.122 0.000 1.102 143 T HN 0.395 nan 8.240 nan 0.000 0.469 144 F N 2.579 122.535 119.950 0.011 0.000 2.375 144 F HA 0.726 5.245 4.527 -0.013 0.000 0.333 144 F C 0.726 176.497 175.800 -0.047 0.000 1.104 144 F CA -1.244 56.748 58.000 -0.014 0.000 1.149 144 F CB 0.063 39.066 39.000 0.005 0.000 1.190 144 F HN 0.528 nan 8.300 nan 0.000 0.533 145 S N 2.907 118.707 115.700 0.166 0.000 2.593 145 S HA 0.403 4.867 4.470 -0.010 0.000 0.269 145 S C 0.005 174.640 174.600 0.058 0.000 1.334 145 S CA -0.999 57.242 58.200 0.069 0.000 1.015 145 S CB 0.527 63.722 63.200 -0.007 0.000 0.912 145 S HN 0.552 nan 8.310 nan 0.000 0.541 146 I N 3.345 123.891 120.570 -0.040 0.000 2.517 146 I HA 0.219 4.383 4.170 -0.010 0.000 0.285 146 I C -1.783 174.170 176.117 -0.272 0.000 1.106 146 I CA -2.096 59.096 61.300 -0.181 0.000 1.402 146 I CB -0.643 37.284 38.000 -0.122 0.000 1.399 146 I HN 0.539 nan 8.210 nan 0.000 0.535 147 P HA 0.227 nan 4.420 nan 0.000 0.272 147 P C -2.562 174.610 177.300 -0.213 0.000 1.223 147 P CA -1.460 61.437 63.100 -0.338 0.000 0.784 147 P CB -0.462 30.972 31.700 -0.445 0.000 0.923 148 P HA 0.022 nan 4.420 nan 0.000 0.265 148 P C 1.030 178.289 177.300 -0.068 0.000 1.193 148 P CA 1.057 64.106 63.100 -0.084 0.000 0.765 148 P CB -0.121 31.542 31.700 -0.061 0.000 0.823 149 G N 1.312 110.088 108.800 -0.040 0.000 2.199 149 G HA2 -0.156 3.798 3.960 -0.010 0.000 0.254 149 G HA3 -0.156 3.798 3.960 -0.010 0.000 0.254 149 G C 0.362 175.260 174.900 -0.003 0.000 0.982 149 G CA 0.137 45.230 45.100 -0.011 0.000 0.632 149 G HN 0.901 nan 8.290 nan 0.000 0.529 150 A N -0.456 122.341 122.820 -0.037 0.000 2.279 150 A HA 0.793 5.107 4.320 -0.010 0.000 0.303 150 A C 0.146 177.749 177.584 0.032 0.000 1.108 150 A CA 0.038 52.071 52.037 -0.005 0.000 0.830 150 A CB 1.582 20.523 19.000 -0.099 0.000 1.106 150 A HN 1.096 nan 8.150 nan 0.000 0.493 151 V N 2.864 122.821 119.914 0.072 0.000 2.347 151 V HA 0.168 4.282 4.120 -0.010 0.000 0.280 151 V C 0.449 176.631 176.094 0.146 0.000 1.021 151 V CA -0.412 61.942 62.300 0.091 0.000 0.847 151 V CB 0.882 32.747 31.823 0.070 0.000 0.990 151 V HN 0.967 nan 8.190 nan 0.000 0.444 152 H N 6.007 125.105 119.070 0.047 0.000 2.929 152 H HA 0.200 4.752 4.556 -0.008 0.000 0.317 152 H C 0.733 176.075 175.328 0.022 0.000 1.031 152 H CA 0.167 56.250 56.048 0.059 0.000 1.466 152 H CB 0.951 30.739 29.762 0.044 0.000 1.482 152 H HN 0.795 nan 8.280 nan 0.000 0.561 153 I N 2.754 123.241 120.570 -0.138 0.000 4.240 153 I HA 0.289 4.453 4.170 -0.010 0.000 0.331 153 I C -1.391 174.590 176.117 -0.227 0.000 1.381 153 I CA -0.215 60.971 61.300 -0.189 0.000 1.136 153 I CB 0.923 38.884 38.000 -0.066 0.000 1.137 153 I HN 0.259 nan 8.210 nan 0.000 0.411 154 L N 2.643 123.710 121.223 -0.260 0.000 2.549 154 L HA 0.608 4.942 4.340 -0.010 0.000 0.259 154 L C -1.308 175.583 176.870 0.035 0.000 0.934 154 L CA -0.387 54.401 54.840 -0.086 0.000 0.865 154 L CB 1.922 43.994 42.059 0.021 0.000 1.352 154 L HN 0.444 nan 8.230 nan 0.000 0.410 155 R N 1.900 122.453 120.500 0.088 0.000 2.771 155 R HA 0.955 5.289 4.340 -0.010 0.000 0.274 155 R C -1.258 175.174 176.300 0.219 0.000 0.987 155 R CA -0.396 55.821 56.100 0.195 0.000 0.908 155 R CB 1.923 32.347 30.300 0.208 0.000 1.213 155 R HN 0.650 nan 8.270 nan 0.000 0.468 156 S N -0.728 115.094 115.700 0.204 0.000 2.715 156 S HA 0.192 4.656 4.470 -0.010 0.000 0.307 156 S C 0.630 175.356 174.600 0.209 0.000 1.119 156 S CA -0.699 57.643 58.200 0.238 0.000 0.937 156 S CB 1.935 65.223 63.200 0.147 0.000 1.150 156 S HN 0.922 nan 8.310 nan 0.000 0.521 157 E N 0.069 120.384 120.200 0.191 0.000 2.058 157 E HA -0.225 4.119 4.350 -0.010 0.000 0.194 157 E C 0.888 177.359 176.600 -0.216 0.000 0.997 157 E CA 1.451 57.809 56.400 -0.071 0.000 0.801 157 E CB -0.198 29.361 29.700 -0.234 0.000 0.746 157 E HN 0.762 nan 8.360 nan 0.000 0.450 158 H N -1.756 117.377 119.070 0.105 0.000 2.551 158 H HA 0.189 4.739 4.556 -0.010 0.000 0.271 158 H C -0.307 175.076 175.328 0.090 0.000 0.984 158 H CA 0.185 56.289 56.048 0.094 0.000 1.164 158 H CB 0.380 30.184 29.762 0.071 0.000 1.437 158 H HN 0.054 nan 8.280 nan 0.000 0.550 159 C N 1.380 120.778 119.300 0.163 0.000 3.027 159 C HA 0.578 5.032 4.460 -0.010 0.000 0.350 159 C C 1.663 176.699 174.990 0.076 0.000 1.042 159 C CA -0.228 58.858 59.018 0.113 0.000 1.350 159 C CB -0.749 27.088 27.740 0.161 0.000 1.809 159 C HN 0.479 nan 8.230 nan 0.000 0.513 160 A N 3.949 126.798 122.820 0.049 0.000 1.933 160 A HA -0.049 4.265 4.320 -0.010 0.000 0.218 160 A C 1.117 178.775 177.584 0.124 0.000 1.175 160 A CA 1.557 53.642 52.037 0.080 0.000 0.628 160 A CB -0.256 18.754 19.000 0.017 0.000 0.814 160 A HN 0.835 nan 8.150 nan 0.000 0.444 161 N N 0.842 119.529 118.700 -0.021 0.000 3.188 161 N HA 0.156 4.890 4.740 -0.010 0.000 0.279 161 N C 0.543 176.018 175.510 -0.059 0.000 1.213 161 N CA -0.054 52.978 53.050 -0.029 0.000 1.138 161 N CB 0.867 39.260 38.487 -0.156 0.000 1.417 161 N HN 0.419 nan 8.380 nan 0.000 0.526 162 Q N -0.090 119.793 119.800 0.139 0.000 2.187 162 Q HA 0.178 4.512 4.340 -0.010 0.000 0.199 162 Q C 0.191 176.335 176.000 0.240 0.000 0.957 162 Q CA 0.601 56.481 55.803 0.128 0.000 0.857 162 Q CB 0.461 29.287 28.738 0.146 0.000 0.929 162 Q HN 0.487 nan 8.270 nan 0.000 0.453 163 A N -0.059 122.892 122.820 0.218 0.000 2.604 163 A HA 0.609 4.923 4.320 -0.010 0.000 0.295 163 A C -1.700 175.856 177.584 -0.048 0.000 1.067 163 A CA -0.810 51.127 52.037 -0.167 0.000 0.683 163 A CB 0.938 19.600 19.000 -0.563 0.000 1.281 163 A HN 0.201 nan 8.150 nan 0.000 0.407 164 Y N -1.603 118.550 120.300 -0.245 0.000 2.625 164 Y HA 0.818 5.365 4.550 -0.004 0.000 0.338 164 Y C -1.157 174.522 175.900 -0.367 0.000 1.123 164 Y CA -1.574 56.404 58.100 -0.203 0.000 1.046 164 Y CB 1.080 39.457 38.460 -0.138 0.000 1.299 164 Y HN 0.546 nan 8.280 nan 0.000 0.464 165 V N 2.834 122.642 119.914 -0.177 0.000 2.680 165 V HA 0.575 4.689 4.120 -0.010 0.000 0.309 165 V C -1.264 174.807 176.094 -0.038 0.000 1.052 165 V CA -0.685 61.418 62.300 -0.329 0.000 0.908 165 V CB 1.790 33.247 31.823 -0.611 0.000 1.001 165 V HN 0.762 nan 8.190 nan 0.000 0.431 166 L N 3.554 124.786 121.223 0.015 0.000 2.356 166 L HA 0.696 5.030 4.340 -0.010 0.000 0.277 166 L C 0.004 176.960 176.870 0.145 0.000 0.996 166 L CA 0.326 55.245 54.840 0.131 0.000 0.822 166 L CB 1.272 43.458 42.059 0.212 0.000 1.256 166 L HN 0.727 nan 8.230 nan 0.000 0.413 167 D N 2.692 123.163 120.400 0.118 0.000 2.945 167 D HA -0.219 4.415 4.640 -0.010 0.000 0.225 167 D C -0.119 176.228 176.300 0.078 0.000 1.158 167 D CA 1.297 55.361 54.000 0.107 0.000 0.805 167 D CB -0.783 40.110 40.800 0.156 0.000 1.098 167 D HN 0.901 nan 8.370 nan 0.000 0.426 168 D N -1.655 118.817 120.400 0.119 0.000 2.792 168 D HA -0.244 4.390 4.640 -0.010 0.000 0.231 168 D C 1.077 177.552 176.300 0.292 0.000 1.160 168 D CA 0.749 54.907 54.000 0.263 0.000 0.697 168 D CB -0.616 40.328 40.800 0.240 0.000 1.070 168 D HN 0.347 nan 8.370 nan 0.000 0.426 169 L N -0.676 120.575 121.223 0.046 0.000 2.746 169 L HA 0.118 4.452 4.340 -0.010 0.000 0.230 169 L C 0.251 177.011 176.870 -0.184 0.000 1.034 169 L CA 1.010 55.756 54.840 -0.156 0.000 0.922 169 L CB 0.367 42.079 42.059 -0.579 0.000 1.496 169 L HN 0.077 nan 8.230 nan 0.000 0.498 170 H N 0.014 119.153 119.070 0.115 0.000 2.472 170 H HA 0.563 5.113 4.556 -0.010 0.000 0.338 170 H C -0.839 174.359 175.328 -0.217 0.000 1.133 170 H CA -0.572 55.533 56.048 0.096 0.000 1.216 170 H CB 2.551 32.364 29.762 0.085 0.000 1.497 170 H HN 0.022 nan 8.280 nan 0.000 0.500 171 I N 1.055 121.518 120.570 -0.178 0.000 2.569 171 I HA 0.516 4.680 4.170 -0.010 0.000 0.290 171 I C -0.590 175.130 176.117 -0.661 0.000 1.088 171 I CA -0.514 60.432 61.300 -0.590 0.000 1.047 171 I CB 1.904 39.496 38.000 -0.680 0.000 1.237 171 I HN 0.680 nan 8.210 nan 0.000 0.421 172 G N 6.139 114.215 108.800 -1.206 0.000 2.513 172 G HA2 0.684 4.638 3.960 -0.010 0.000 0.317 172 G HA3 0.684 4.638 3.960 -0.010 0.000 0.317 172 G C -1.757 172.539 174.900 -1.007 0.000 1.277 172 G CA -0.322 44.126 45.100 -1.087 0.000 0.955 172 G HN 0.393 nan 8.290 nan 0.000 0.484 173 F N -0.041 119.725 119.950 -0.307 0.000 2.532 173 F HA 0.388 4.910 4.527 -0.008 0.000 0.321 173 F C 1.096 176.982 175.800 0.144 0.000 1.089 173 F CA -0.776 57.199 58.000 -0.042 0.000 0.926 173 F CB 3.013 41.952 39.000 -0.101 0.000 1.168 173 F HN 0.481 nan 8.300 nan 0.000 0.459 174 Q N 1.631 121.634 119.800 0.339 0.000 2.163 174 Q HA 0.036 4.370 4.340 -0.010 0.000 0.198 174 Q C 0.742 176.685 176.000 -0.095 0.000 0.954 174 Q CA 0.833 56.629 55.803 -0.011 0.000 0.851 174 Q CB -0.018 28.471 28.738 -0.415 0.000 0.928 174 Q HN 0.753 nan 8.270 nan 0.000 0.459 175 C N 0.060 119.397 119.300 0.062 0.000 2.470 175 C HA 0.415 4.869 4.460 -0.010 0.000 0.350 175 C C 0.369 175.373 174.990 0.023 0.000 1.341 175 C CA -0.995 58.074 59.018 0.085 0.000 2.440 175 C CB -0.070 27.791 27.740 0.202 0.000 2.295 175 C HN 0.401 nan 8.230 nan 0.000 0.645 176 H N 1.726 120.923 119.070 0.212 0.000 2.690 176 H HA 0.295 4.846 4.556 -0.009 0.000 0.280 176 H C 0.898 176.244 175.328 0.030 0.000 1.138 176 H CA 0.029 56.200 56.048 0.206 0.000 1.241 176 H CB 0.829 30.805 29.762 0.358 0.000 1.394 176 H HN 0.777 nan 8.280 nan 0.000 0.489 177 I N -0.506 120.032 120.570 -0.054 0.000 3.684 177 I HA 0.038 4.202 4.170 -0.010 0.000 0.304 177 I C 1.056 177.068 176.117 -0.174 0.000 1.278 177 I CA -0.087 60.993 61.300 -0.367 0.000 1.272 177 I CB 0.038 37.495 38.000 -0.905 0.000 1.029 177 I HN 0.280 nan 8.210 nan 0.000 0.458 181 A N 0.793 123.530 122.820 -0.137 0.000 1.908 181 A HA -0.136 4.178 4.320 -0.010 0.000 0.218 181 A C 0.902 178.400 177.584 -0.142 0.000 1.181 181 A CA 1.740 53.712 52.037 -0.108 0.000 0.627 181 A CB -0.942 18.054 19.000 -0.008 0.000 0.818 181 A HN 0.713 nan 8.150 nan 0.000 0.445 185 R N 0.741 121.171 120.500 -0.116 0.000 2.083 185 R HA -0.210 4.124 4.340 -0.010 0.000 0.237 185 R C 2.060 178.394 176.300 0.057 0.000 1.137 185 R CA 2.187 58.294 56.100 0.012 0.000 0.951 185 R CB -0.118 30.196 30.300 0.023 0.000 0.851 185 R HN 0.572 nan 8.270 nan 0.000 0.434 186 E N 0.018 120.223 120.200 0.008 0.000 2.106 186 E HA -0.172 4.172 4.350 -0.010 0.000 0.192 186 E C 1.556 178.308 176.600 0.255 0.000 0.984 186 E CA 1.146 57.611 56.400 0.109 0.000 0.806 186 E CB -0.104 29.654 29.700 0.095 0.000 0.750 186 E HN 0.273 nan 8.360 nan 0.000 0.458 187 W N 0.093 121.381 121.300 -0.021 0.000 2.358 187 W HA -0.124 4.530 4.660 -0.010 0.000 0.303 187 W C 2.521 179.126 176.519 0.144 0.000 1.208 187 W CA 0.556 57.869 57.345 -0.053 0.000 1.274 187 W CB -1.435 27.933 29.460 -0.153 0.000 1.138 187 W HN 0.205 nan 8.180 nan 0.000 0.515 188 C N -0.354 119.244 119.300 0.496 0.000 2.413 188 C HA -0.158 4.296 4.460 -0.010 0.000 0.277 188 C C 2.823 177.981 174.990 0.281 0.000 1.265 188 C CA 1.623 60.898 59.018 0.428 0.000 1.752 188 C CB -1.379 26.535 27.740 0.290 0.000 1.998 188 C HN 0.252 nan 8.230 nan 0.000 0.489 189 S N 0.525 116.352 115.700 0.212 0.000 2.414 189 S HA 0.044 4.508 4.470 -0.010 0.000 0.227 189 S C 1.590 176.272 174.600 0.137 0.000 1.022 189 S CA 0.916 59.206 58.200 0.150 0.000 0.958 189 S CB -0.234 63.037 63.200 0.118 0.000 0.797 189 S HN 0.582 nan 8.310 nan 0.000 0.493 190 I N 0.193 120.848 120.570 0.143 0.000 2.286 190 I HA -0.018 4.146 4.170 -0.010 0.000 0.245 190 I C 1.211 177.385 176.117 0.095 0.000 1.104 190 I CA 0.845 62.197 61.300 0.087 0.000 1.397 190 I CB 0.082 38.102 38.000 0.033 0.000 1.072 190 I HN 0.119 nan 8.210 nan 0.000 0.417 191 S N 0.620 116.422 115.700 0.170 0.000 2.128 191 S HA 0.293 4.758 4.470 -0.010 0.000 0.157 191 S C -1.618 173.171 174.600 0.314 0.000 1.650 191 S CA -1.226 57.110 58.200 0.226 0.000 1.269 191 S CB 0.296 63.630 63.200 0.222 0.000 1.227 191 S HN 0.020 nan 8.310 nan 0.000 0.405 192 P HA -0.028 nan 4.420 nan 0.000 0.223 192 P C 0.799 178.171 177.300 0.120 0.000 1.151 192 P CA 0.780 63.977 63.100 0.162 0.000 0.787 192 P CB 0.264 32.034 31.700 0.116 0.000 0.788 193 E N 0.475 120.747 120.200 0.121 0.000 2.418 193 E HA -0.090 4.254 4.350 -0.010 0.000 0.197 193 E C 1.681 178.336 176.600 0.092 0.000 1.026 193 E CA 0.623 57.076 56.400 0.088 0.000 0.862 193 E CB -0.346 29.398 29.700 0.072 0.000 0.799 193 E HN 0.524 nan 8.360 nan 0.000 0.518 194 E N 0.221 120.508 120.200 0.145 0.000 2.371 194 E HA 0.055 4.399 4.350 -0.010 0.000 0.194 194 E C 0.531 177.116 176.600 -0.026 0.000 1.012 194 E CA 0.000 56.484 56.400 0.141 0.000 0.860 194 E CB 0.264 30.174 29.700 0.349 0.000 0.811 194 E HN 0.167 nan 8.360 nan 0.000 0.502 195 L N 1.167 122.357 121.223 -0.056 0.000 2.439 195 L HA 0.209 4.543 4.340 -0.010 0.000 0.259 195 L C 0.597 177.416 176.870 -0.084 0.000 1.129 195 L CA -0.653 54.101 54.840 -0.144 0.000 0.803 195 L CB 0.366 42.359 42.059 -0.110 0.000 1.161 195 L HN -0.116 nan 8.230 nan 0.000 0.462 196 K N 0.493 120.834 120.400 -0.099 0.000 2.484 196 K HA 0.114 4.428 4.320 -0.010 0.000 0.280 196 K C 0.889 177.470 176.600 -0.032 0.000 1.013 196 K CA 1.052 57.301 56.287 -0.063 0.000 1.029 196 K CB 0.148 32.608 32.500 -0.066 0.000 0.902 196 K HN 0.813 nan 8.250 nan 0.000 0.481 197 G N 2.444 111.233 108.800 -0.020 0.000 2.241 197 G HA2 -0.241 3.713 3.960 -0.010 0.000 0.244 197 G HA3 -0.241 3.713 3.960 -0.010 0.000 0.244 197 G C 0.429 175.331 174.900 0.004 0.000 0.998 197 G CA -0.057 45.039 45.100 -0.005 0.000 0.621 197 G HN 0.962 nan 8.290 nan 0.000 0.519 198 G N -0.418 108.385 108.800 0.005 0.000 2.606 198 G HA2 0.629 4.583 3.960 -0.010 0.000 0.252 198 G HA3 0.629 4.583 3.960 -0.010 0.000 0.252 198 G C 1.274 176.186 174.900 0.021 0.000 1.206 198 G CA 0.807 45.919 45.100 0.020 0.000 0.861 198 G HN 1.282 nan 8.290 nan 0.000 0.561 199 A N -0.288 122.548 122.820 0.028 0.000 1.969 199 A HA 0.023 4.337 4.320 -0.010 0.000 0.218 199 A C 1.948 179.545 177.584 0.022 0.000 1.169 199 A CA 1.722 53.773 52.037 0.023 0.000 0.635 199 A CB -0.170 18.845 19.000 0.024 0.000 0.810 199 A HN 0.715 nan 8.150 nan 0.000 0.445 200 E N -0.423 119.796 120.200 0.031 0.000 2.415 200 E HA 0.301 4.645 4.350 -0.010 0.000 0.197 200 E C 0.693 177.312 176.600 0.031 0.000 1.007 200 E CA 0.121 56.538 56.400 0.029 0.000 0.890 200 E CB 0.105 29.829 29.700 0.041 0.000 0.891 200 E HN 0.544 nan 8.360 nan 0.000 0.496 201 A N 2.040 124.878 122.820 0.030 0.000 2.440 201 A HA 0.037 4.351 4.320 -0.010 0.000 0.251 201 A C -0.173 177.418 177.584 0.012 0.000 1.089 201 A CA -0.354 51.697 52.037 0.023 0.000 0.779 201 A CB 0.339 19.337 19.000 -0.003 0.000 1.022 201 A HN -0.040 nan 8.150 nan 0.000 0.492 202 D N 2.949 123.359 120.400 0.016 0.000 2.338 202 D HA 0.275 4.909 4.640 -0.010 0.000 0.255 202 D C -1.612 174.685 176.300 -0.006 0.000 1.237 202 D CA -1.834 52.171 54.000 0.008 0.000 0.883 202 D CB 1.096 41.907 40.800 0.019 0.000 1.087 202 D HN 0.156 nan 8.370 nan 0.000 0.485 203 P HA -0.073 nan 4.420 nan 0.000 0.223 203 P C 0.741 178.027 177.300 -0.024 0.000 1.144 203 P CA 0.822 63.912 63.100 -0.018 0.000 0.783 203 P CB 0.217 31.910 31.700 -0.012 0.000 0.771 204 A N -1.187 121.625 122.820 -0.015 0.000 2.167 204 A HA -0.079 4.235 4.320 -0.010 0.000 0.214 204 A C 1.170 178.730 177.584 -0.040 0.000 1.151 204 A CA 0.433 52.460 52.037 -0.017 0.000 0.735 204 A CB -0.729 18.278 19.000 0.010 0.000 0.802 204 A HN 0.139 nan 8.150 nan 0.000 0.467 205 Q N 1.429 121.203 119.800 -0.044 0.000 2.247 205 Q HA 0.140 4.474 4.340 -0.010 0.000 0.288 205 Q C -1.989 173.903 176.000 -0.180 0.000 1.079 205 Q CA -0.691 55.059 55.803 -0.089 0.000 0.932 205 Q CB 0.461 29.147 28.738 -0.087 0.000 1.133 205 Q HN 0.467 nan 8.270 nan 0.000 0.377 209 Q N 1.574 121.248 119.800 -0.209 0.000 2.212 209 Q HA 0.670 5.004 4.340 -0.010 0.000 0.238 209 Q C 0.509 176.437 176.000 -0.120 0.000 0.955 209 Q CA -0.356 55.371 55.803 -0.125 0.000 0.906 209 Q CB 1.971 30.659 28.738 -0.083 0.000 1.215 209 Q HN 0.919 nan 8.270 nan 0.000 0.478 210 S N -0.207 115.460 115.700 -0.054 0.000 2.614 210 S HA 0.333 4.797 4.470 -0.010 0.000 0.265 210 S C 0.947 175.545 174.600 -0.004 0.000 1.303 210 S CA -0.138 58.043 58.200 -0.031 0.000 1.000 210 S CB 1.199 64.397 63.200 -0.005 0.000 0.935 210 S HN 0.731 nan 8.310 nan 0.000 0.551 211 A N 1.311 124.140 122.820 0.015 0.000 1.908 211 A HA -0.033 4.281 4.320 -0.010 0.000 0.218 211 A C 2.192 179.821 177.584 0.075 0.000 1.181 211 A CA 1.829 53.899 52.037 0.055 0.000 0.627 211 A CB -1.453 17.587 19.000 0.066 0.000 0.818 211 A HN 0.818 nan 8.150 nan 0.000 0.445 212 V N 0.002 119.951 119.914 0.058 0.000 2.287 212 V HA -0.305 3.809 4.120 -0.010 0.000 0.248 212 V C 2.439 178.582 176.094 0.082 0.000 1.053 212 V CA 2.461 64.798 62.300 0.061 0.000 1.027 212 V CB -0.854 30.995 31.823 0.042 0.000 0.646 212 V HN 0.670 nan 8.190 nan 0.000 0.447 213 E N -0.306 119.943 120.200 0.081 0.000 2.110 213 E HA -0.175 4.169 4.350 -0.010 0.000 0.193 213 E C 2.142 178.877 176.600 0.225 0.000 0.988 213 E CA 1.378 57.848 56.400 0.116 0.000 0.804 213 E CB -0.178 29.575 29.700 0.089 0.000 0.745 213 E HN 0.566 nan 8.360 nan 0.000 0.458 214 I N 0.736 121.444 120.570 0.230 0.000 2.315 214 I HA -0.233 3.931 4.170 -0.010 0.000 0.248 214 I C 1.958 178.352 176.117 0.461 0.000 1.117 214 I CA 0.944 62.474 61.300 0.383 0.000 1.404 214 I CB -0.011 38.111 38.000 0.203 0.000 1.071 214 I HN 0.109 nan 8.210 nan 0.000 0.419 215 L N 0.107 121.481 121.223 0.251 0.000 2.558 215 L HA 0.038 4.372 4.340 -0.010 0.000 0.225 215 L C 1.389 178.332 176.870 0.122 0.000 1.128 215 L CA -0.023 54.926 54.840 0.183 0.000 0.868 215 L CB -0.365 41.765 42.059 0.118 0.000 1.006 215 L HN 0.137 nan 8.230 nan 0.000 0.454 216 R N 1.603 122.169 120.500 0.110 0.000 2.449 216 R HA -0.048 4.286 4.340 -0.010 0.000 0.296 216 R C -0.205 176.079 176.300 -0.028 0.000 1.047 216 R CA 0.145 56.267 56.100 0.037 0.000 1.018 216 R CB 0.123 30.445 30.300 0.037 0.000 0.962 216 R HN 0.180 nan 8.270 nan 0.000 0.428 217 D N 3.272 123.647 120.400 -0.041 0.000 2.772 217 D HA -0.232 4.402 4.640 -0.010 0.000 0.233 217 D C 0.922 177.151 176.300 -0.118 0.000 1.143 217 D CA 0.809 54.759 54.000 -0.084 0.000 0.700 217 D CB -0.638 40.091 40.800 -0.118 0.000 1.076 217 D HN 0.463 nan 8.370 nan 0.000 0.430 218 L N 0.940 122.133 121.223 -0.050 0.000 1.989 218 L HA -0.174 4.160 4.340 -0.010 0.000 0.211 218 L C 1.845 178.679 176.870 -0.060 0.000 1.071 218 L CA 2.123 56.950 54.840 -0.022 0.000 0.749 218 L CB -0.190 41.906 42.059 0.062 0.000 0.890 218 L HN -0.060 nan 8.230 nan 0.000 0.431 219 D N -0.970 119.405 120.400 -0.043 0.000 2.117 219 D HA -0.144 4.490 4.640 -0.010 0.000 0.197 219 D C 2.325 178.583 176.300 -0.070 0.000 0.987 219 D CA 1.602 55.576 54.000 -0.042 0.000 0.829 219 D CB -0.249 40.537 40.800 -0.023 0.000 0.961 219 D HN 0.278 nan 8.370 nan 0.000 0.460 220 V N 1.962 121.825 119.914 -0.084 0.000 2.358 220 V HA -0.216 3.898 4.120 -0.010 0.000 0.246 220 V C 2.532 178.544 176.094 -0.137 0.000 1.047 220 V CA 1.860 64.105 62.300 -0.092 0.000 1.035 220 V CB -0.534 31.239 31.823 -0.083 0.000 0.658 220 V HN 0.280 nan 8.190 nan 0.000 0.452 221 R N 0.178 120.542 120.500 -0.227 0.000 2.148 221 R HA -0.048 4.286 4.340 -0.010 0.000 0.223 221 R C 2.086 178.221 176.300 -0.276 0.000 1.088 221 R CA 1.304 57.194 56.100 -0.351 0.000 0.985 221 R CB -0.406 29.478 30.300 -0.692 0.000 0.880 221 R HN 0.331 nan 8.270 nan 0.000 0.451 222 I N 2.067 122.530 120.570 -0.178 0.000 2.252 222 I HA -0.159 4.005 4.170 -0.010 0.000 0.245 222 I C 2.646 178.690 176.117 -0.122 0.000 1.102 222 I CA 1.414 62.660 61.300 -0.091 0.000 1.385 222 I CB -1.186 36.777 38.000 -0.061 0.000 1.064 222 I HN 0.311 nan 8.210 nan 0.000 0.414 223 A N 0.448 123.209 122.820 -0.100 0.000 1.902 223 A HA -0.195 4.119 4.320 -0.010 0.000 0.217 223 A C 2.410 179.954 177.584 -0.066 0.000 1.181 223 A CA 2.351 54.340 52.037 -0.080 0.000 0.623 223 A CB -1.029 17.943 19.000 -0.046 0.000 0.818 223 A HN 0.394 nan 8.150 nan 0.000 0.443 224 T N 0.146 114.671 114.554 -0.049 0.000 2.684 224 T HA -0.162 4.182 4.350 -0.010 0.000 0.267 224 T C 1.846 176.583 174.700 0.062 0.000 1.036 224 T CA 1.612 63.724 62.100 0.020 0.000 1.148 224 T CB -0.405 68.469 68.868 0.010 0.000 0.863 224 T HN 0.349 nan 8.240 nan 0.000 0.436 225 L N 2.051 123.260 121.223 -0.024 0.000 2.046 225 L HA -0.061 4.274 4.340 -0.010 0.000 0.208 225 L C 1.956 178.523 176.870 -0.504 0.000 1.077 225 L CA 1.719 56.426 54.840 -0.221 0.000 0.747 225 L CB -0.927 41.078 42.059 -0.090 0.000 0.896 225 L HN 0.095 nan 8.230 nan 0.000 0.432 226 N N -0.175 118.303 118.700 -0.371 0.000 2.094 226 N HA -0.178 4.556 4.740 -0.010 0.000 0.191 226 N C 1.885 177.258 175.510 -0.229 0.000 1.023 226 N CA 1.181 53.953 53.050 -0.464 0.000 0.857 226 N CB -0.337 37.852 38.487 -0.497 0.000 1.013 226 N HN 0.313 nan 8.380 nan 0.000 0.426 227 R N 0.754 121.193 120.500 -0.102 0.000 2.066 227 R HA -0.067 4.267 4.340 -0.010 0.000 0.232 227 R C 2.229 178.583 176.300 0.091 0.000 1.131 227 R CA 1.018 57.143 56.100 0.041 0.000 0.955 227 R CB -0.985 29.367 30.300 0.086 0.000 0.851 227 R HN 0.606 nan 8.270 nan 0.000 0.432 228 W N 0.387 121.681 121.300 -0.012 0.000 2.576 228 W HA 0.204 4.858 4.660 -0.011 0.000 0.270 228 W C 1.509 177.998 176.519 -0.050 0.000 1.255 228 W CA 0.485 57.826 57.345 -0.006 0.000 1.314 228 W CB -0.649 28.790 29.460 -0.036 0.000 1.101 228 W HN -0.014 nan 8.180 nan 0.000 0.595 229 A N 1.929 124.319 122.820 -0.717 0.000 1.908 229 A HA -0.247 4.067 4.320 -0.010 0.000 0.218 229 A C 1.946 179.189 177.584 -0.570 0.000 1.181 229 A CA 2.122 53.658 52.037 -0.835 0.000 0.627 229 A CB -0.940 17.545 19.000 -0.859 0.000 0.818 229 A HN 0.427 nan 8.150 nan 0.000 0.445 230 E N -1.471 118.611 120.200 -0.196 0.000 2.110 230 E HA -0.209 4.135 4.350 -0.010 0.000 0.193 230 E C 2.025 178.611 176.600 -0.024 0.000 0.988 230 E CA 0.949 57.315 56.400 -0.056 0.000 0.804 230 E CB -0.291 29.512 29.700 0.172 0.000 0.745 230 E HN 0.793 nan 8.360 nan 0.000 0.458 231 H N 0.642 119.714 119.070 0.003 0.000 2.321 231 H HA -0.108 4.441 4.556 -0.010 0.000 0.300 231 H C 2.070 177.436 175.328 0.063 0.000 1.087 231 H CA 1.553 57.642 56.048 0.069 0.000 1.319 231 H CB 0.003 29.848 29.762 0.139 0.000 1.379 231 H HN 0.019 nan 8.280 nan 0.000 0.501 232 V N 0.921 120.957 119.914 0.204 0.000 2.287 232 V HA -0.291 3.823 4.120 -0.010 0.000 0.248 232 V C 2.463 178.681 176.094 0.207 0.000 1.053 232 V CA 1.983 64.436 62.300 0.255 0.000 1.027 232 V CB -0.970 30.949 31.823 0.159 0.000 0.646 232 V HN 0.385 nan 8.190 nan 0.000 0.447 233 Y N 0.670 120.939 120.300 -0.051 0.000 2.200 233 Y HA -0.085 4.459 4.550 -0.010 0.000 0.290 233 Y C 2.553 178.411 175.900 -0.069 0.000 1.137 233 Y CA 0.676 58.673 58.100 -0.172 0.000 1.163 233 Y CB -1.419 36.519 38.460 -0.869 0.000 0.988 233 Y HN 0.196 nan 8.280 nan 0.000 0.518 234 A N 0.092 122.920 122.820 0.014 0.000 1.902 234 A HA -0.231 4.083 4.320 -0.010 0.000 0.217 234 A C 2.326 179.948 177.584 0.063 0.000 1.181 234 A CA 2.016 54.165 52.037 0.187 0.000 0.623 234 A CB -0.552 18.518 19.000 0.118 0.000 0.818 234 A HN 0.304 nan 8.150 nan 0.000 0.443 235 R N -1.244 119.207 120.500 -0.081 0.000 2.066 235 R HA -0.167 4.167 4.340 -0.010 0.000 0.232 235 R C 1.800 178.020 176.300 -0.134 0.000 1.131 235 R CA 1.884 57.815 56.100 -0.281 0.000 0.955 235 R CB -1.044 28.886 30.300 -0.618 0.000 0.851 235 R HN 0.668 nan 8.270 nan 0.000 0.432 236 W N 1.570 122.892 121.300 0.038 0.000 2.358 236 W HA -0.142 4.511 4.660 -0.011 0.000 0.303 236 W C 1.691 178.343 176.519 0.223 0.000 1.208 236 W CA 2.193 59.717 57.345 0.298 0.000 1.274 236 W CB -0.229 29.520 29.460 0.481 0.000 1.138 236 W HN 0.280 nan 8.180 nan 0.000 0.515 237 I N -1.001 119.709 120.570 0.233 0.000 3.001 237 I HA -0.123 4.041 4.170 -0.010 0.000 0.268 237 I C 1.852 177.916 176.117 -0.088 0.000 1.267 237 I CA 1.264 62.577 61.300 0.021 0.000 1.472 237 I CB -0.664 37.502 38.000 0.276 0.000 1.089 237 I HN -0.117 nan 8.210 nan 0.000 0.468 238 K N 1.832 122.186 120.400 -0.077 0.000 2.211 238 K HA -0.054 4.260 4.320 -0.010 0.000 0.204 238 K C 2.007 178.524 176.600 -0.138 0.000 1.047 238 K CA 1.416 57.645 56.287 -0.095 0.000 0.935 238 K CB -0.341 32.095 32.500 -0.107 0.000 0.728 238 K HN 0.621 nan 8.250 nan 0.000 0.452 239 G N 0.981 109.645 108.800 -0.227 0.000 2.985 239 G HA2 0.036 3.990 3.960 -0.010 0.000 0.209 239 G HA3 0.036 3.990 3.960 -0.010 0.000 0.209 239 G C 0.494 175.238 174.900 -0.260 0.000 1.165 239 G CA -0.298 44.659 45.100 -0.237 0.000 0.776 239 G HN 0.040 nan 8.290 nan 0.000 0.541 240 L N 1.123 122.177 121.223 -0.282 0.000 2.514 240 L HA 0.045 4.379 4.340 -0.010 0.000 0.280 240 L C 0.498 177.307 176.870 -0.101 0.000 1.223 240 L CA -0.179 54.538 54.840 -0.205 0.000 0.864 240 L CB 0.496 42.474 42.059 -0.134 0.000 1.118 240 L HN 0.154 nan 8.230 nan 0.000 0.494 241 Q N 3.932 123.695 119.800 -0.060 0.000 2.332 241 Q HA 0.255 4.589 4.340 -0.010 0.000 0.263 241 Q C -0.592 175.393 176.000 -0.024 0.000 0.979 241 Q CA 0.348 56.134 55.803 -0.028 0.000 0.885 241 Q CB 1.156 29.893 28.738 -0.002 0.000 1.218 241 Q HN 0.491 nan 8.270 nan 0.000 0.405 242 R N 1.053 121.536 120.500 -0.028 0.000 2.532 242 R HA 0.318 4.652 4.340 -0.010 0.000 0.297 242 R C -0.391 175.876 176.300 -0.054 0.000 0.984 242 R CA -0.427 55.652 56.100 -0.036 0.000 0.884 242 R CB 1.263 31.545 30.300 -0.029 0.000 1.182 242 R HN 0.676 nan 8.270 nan 0.000 0.442 243 E N 1.556 121.707 120.200 -0.081 0.000 2.351 243 E HA 0.220 4.564 4.350 -0.010 0.000 0.266 243 E C 0.395 176.883 176.600 -0.187 0.000 1.031 243 E CA 0.041 56.370 56.400 -0.119 0.000 0.911 243 E CB 0.509 30.128 29.700 -0.134 0.000 0.986 243 E HN 0.702 nan 8.360 nan 0.000 0.446 244 G N 2.163 110.851 108.800 -0.187 0.000 2.378 244 G HA2 0.404 4.358 3.960 -0.010 0.000 0.255 244 G HA3 0.404 4.358 3.960 -0.010 0.000 0.255 244 G C -0.328 174.316 174.900 -0.427 0.000 1.270 244 G CA -0.353 44.608 45.100 -0.232 0.000 0.876 244 G HN 0.760 nan 8.290 nan 0.000 0.521 245 H N 0.841 119.723 119.070 -0.314 0.000 2.732 245 H HA 0.183 4.733 4.556 -0.010 0.000 0.351 245 H C 0.829 175.880 175.328 -0.462 0.000 1.090 245 H CA -0.014 55.829 56.048 -0.341 0.000 1.431 245 H CB 0.994 30.642 29.762 -0.190 0.000 1.447 245 H HN 0.562 nan 8.280 nan 0.000 0.582 246 H N 2.074 121.130 119.070 -0.023 0.000 2.586 246 H HA 0.089 4.639 4.556 -0.010 0.000 0.273 246 H C -0.022 175.357 175.328 0.084 0.000 0.997 246 H CA 0.298 56.364 56.048 0.029 0.000 1.177 246 H CB 0.261 30.057 29.762 0.057 0.000 1.471 246 H HN 0.829 nan 8.280 nan 0.000 0.538 247 H N -2.433 116.720 119.070 0.137 0.000 2.950 247 H HA 0.312 4.862 4.556 -0.010 0.000 0.307 247 H C -0.482 174.861 175.328 0.025 0.000 1.403 247 H CA -1.093 54.972 56.048 0.029 0.000 1.145 247 H CB 0.389 30.114 29.762 -0.061 0.000 1.844 247 H HN 0.126 nan 8.280 nan 0.000 0.515 248 H N -1.121 118.056 119.070 0.179 0.000 2.490 248 H HA 0.512 5.062 4.556 -0.010 0.000 0.354 248 H C -0.164 175.261 175.328 0.163 0.000 1.365 248 H CA -0.275 55.782 56.048 0.015 0.000 1.413 248 H CB 0.600 30.303 29.762 -0.099 0.000 1.631 248 H HN 0.982 nan 8.280 nan 0.000 0.607 249 H N -2.404 116.830 119.070 0.274 0.000 2.825 249 H HA 0.262 4.812 4.556 -0.010 0.000 0.226 249 H C -0.801 174.680 175.328 0.255 0.000 1.414 249 H CA -0.778 55.399 56.048 0.215 0.000 1.198 249 H CB -1.164 28.688 29.762 0.150 0.000 2.013 249 H HN 0.863 nan 8.280 nan 0.000 0.530 250 H N 0.000 119.302 119.070 0.386 0.000 2.539 250 H HA 0.000 4.550 4.556 -0.010 0.000 0.296 250 H CA 0.000 56.112 56.048 0.107 0.000 1.023 250 H CB 0.000 29.685 29.762 -0.129 0.000 1.292 250 H HN 0.000 nan 8.280 nan 0.000 0.496