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 2cx4_1_C DATA FIRST_RESID 3 DATA SEQUENCE GLVELGEKAP DFTLPNQDFE PVNLYEVLKR GRPAVLIFFP AAFSPVcTKE DATA SEQUENCE LcTFRDKXAQ LEKANAEVLA ISVDSPWCLK KFKDENRLAF NLLSDYNREV DATA SEQUENCE IKLYNVYHED LKGLKXVAKR AVFIVKPDGT VAYKWVTDNP LNEPDYDEVV DATA SEQUENCE REANKIAGEL V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 3 G C 0.000 174.878 174.900 -0.037 0.000 0.946 3 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 4 L N 0.840 122.022 121.223 -0.068 0.000 3.094 4 L HA 0.539 4.878 4.340 -0.001 0.000 0.254 4 L C -0.007 176.798 176.870 -0.109 0.000 1.298 4 L CA -0.339 54.456 54.840 -0.075 0.000 1.050 4 L CB 0.964 42.978 42.059 -0.075 0.000 1.420 4 L HN 0.060 nan 8.230 nan 0.000 0.548 5 V N -0.991 118.872 119.914 -0.086 0.000 2.925 5 V HA 0.875 4.995 4.120 -0.001 0.000 0.311 5 V C -0.662 175.475 176.094 0.071 0.000 1.104 5 V CA -0.580 61.684 62.300 -0.059 0.000 0.954 5 V CB 2.856 34.559 31.823 -0.199 0.000 1.022 5 V HN 0.204 nan 8.190 nan 0.000 0.427 6 E N 1.575 121.844 120.200 0.114 0.000 2.382 6 E HA 0.400 4.750 4.350 -0.001 0.000 0.280 6 E C -1.471 175.194 176.600 0.109 0.000 1.161 6 E CA -0.703 55.767 56.400 0.117 0.000 0.905 6 E CB 0.968 30.698 29.700 0.050 0.000 1.268 6 E HN 0.595 nan 8.360 nan 0.000 0.426 7 L N 2.235 123.503 121.223 0.076 0.000 2.554 7 L HA 0.209 4.549 4.340 -0.001 0.000 0.293 7 L C 1.672 178.577 176.870 0.059 0.000 1.252 7 L CA 1.984 56.864 54.840 0.066 0.000 0.862 7 L CB -0.264 41.808 42.059 0.020 0.000 1.113 7 L HN 0.987 nan 8.230 nan 0.000 0.510 8 G N 1.467 110.307 108.800 0.067 0.000 5.045 8 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.229 8 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.229 8 G C 0.243 175.174 174.900 0.052 0.000 1.440 8 G CA 0.228 45.358 45.100 0.051 0.000 0.936 8 G HN 0.790 nan 8.290 nan 0.000 0.690 9 E N 2.103 122.331 120.200 0.046 0.000 2.478 9 E HA 0.349 4.698 4.350 -0.001 0.000 0.262 9 E C -0.013 176.619 176.600 0.053 0.000 1.243 9 E CA 0.148 56.572 56.400 0.039 0.000 1.039 9 E CB 0.382 30.099 29.700 0.029 0.000 0.983 9 E HN 0.556 nan 8.360 nan 0.000 0.479 10 K N -0.072 120.354 120.400 0.044 0.000 2.144 10 K HA 0.377 4.697 4.320 -0.001 0.000 0.270 10 K C -0.324 176.321 176.600 0.076 0.000 1.005 10 K CA -0.498 55.824 56.287 0.060 0.000 0.932 10 K CB 1.459 33.985 32.500 0.043 0.000 1.021 10 K HN 0.592 nan 8.250 nan 0.000 0.462 11 A N 3.755 126.651 122.820 0.125 0.000 2.388 11 A HA 0.324 4.643 4.320 -0.001 0.000 0.257 11 A C -2.212 175.459 177.584 0.145 0.000 1.095 11 A CA -1.240 50.882 52.037 0.141 0.000 0.791 11 A CB -0.267 18.876 19.000 0.239 0.000 1.029 11 A HN 0.398 nan 8.150 nan 0.000 0.489 12 P HA 0.226 nan 4.420 nan 0.000 0.276 12 P C -0.829 176.462 177.300 -0.016 0.000 1.230 12 P CA -0.131 62.955 63.100 -0.024 0.000 0.776 12 P CB 0.677 32.262 31.700 -0.192 0.000 0.888 13 D N 2.455 122.693 120.400 -0.272 0.000 2.302 13 D HA 0.409 5.049 4.640 -0.001 0.000 0.248 13 D C -0.855 175.294 176.300 -0.251 0.000 1.094 13 D CA 0.033 53.625 54.000 -0.680 0.000 0.897 13 D CB 0.169 40.293 40.800 -1.125 0.000 1.200 13 D HN 0.179 nan 8.370 nan 0.000 0.429 14 F N -0.749 119.096 119.950 -0.176 0.000 2.662 14 F HA 0.706 5.233 4.527 -0.001 0.000 0.312 14 F C -1.221 174.528 175.800 -0.085 0.000 1.113 14 F CA -1.036 56.918 58.000 -0.076 0.000 0.951 14 F CB 1.234 40.239 39.000 0.009 0.000 1.344 14 F HN 0.063 nan 8.300 nan 0.000 0.462 15 T N 2.960 117.697 114.554 0.306 0.000 2.937 15 T HA 0.723 5.073 4.350 -0.001 0.000 0.297 15 T C -1.007 173.794 174.700 0.169 0.000 0.991 15 T CA -0.437 61.775 62.100 0.186 0.000 0.990 15 T CB 1.164 70.072 68.868 0.066 0.000 0.991 15 T HN 0.698 nan 8.240 nan 0.000 0.440 16 L N 4.010 125.321 121.223 0.147 0.000 2.393 16 L HA 0.647 4.987 4.340 -0.001 0.000 0.260 16 L C -2.460 174.414 176.870 0.008 0.000 1.002 16 L CA -2.730 52.133 54.840 0.038 0.000 0.818 16 L CB 3.157 45.184 42.059 -0.052 0.000 1.369 16 L HN 0.343 nan 8.230 nan 0.000 0.412 17 P HA 0.156 nan 4.420 nan 0.000 0.285 17 P C -1.449 175.743 177.300 -0.180 0.000 1.259 17 P CA -0.468 62.581 63.100 -0.083 0.000 0.794 17 P CB 1.066 32.718 31.700 -0.080 0.000 0.940 18 N N 2.368 120.976 118.700 -0.153 0.000 2.322 18 N HA -0.041 4.699 4.740 -0.001 0.000 0.270 18 N C 1.423 176.758 175.510 -0.291 0.000 1.286 18 N CA -0.368 52.586 53.050 -0.161 0.000 0.948 18 N CB -0.342 38.096 38.487 -0.081 0.000 1.164 18 N HN 0.347 nan 8.380 nan 0.000 0.551 19 Q N -1.203 118.465 119.800 -0.221 0.000 2.443 19 Q HA -0.165 4.175 4.340 -0.001 0.000 0.213 19 Q C -0.612 175.181 176.000 -0.346 0.000 0.982 19 Q CA 1.607 57.245 55.803 -0.275 0.000 0.894 19 Q CB -0.453 28.214 28.738 -0.118 0.000 0.947 19 Q HN 0.672 nan 8.270 nan 0.000 0.480 20 D N -0.662 119.582 120.400 -0.261 0.000 2.501 20 D HA 0.187 4.826 4.640 -0.001 0.000 0.224 20 D C -0.514 175.747 176.300 -0.065 0.000 1.202 20 D CA -0.408 53.491 54.000 -0.168 0.000 0.829 20 D CB 0.006 40.766 40.800 -0.067 0.000 1.023 20 D HN 0.144 nan 8.370 nan 0.000 0.499 21 F N 1.067 120.881 119.950 -0.228 0.000 3.057 21 F HA -0.237 4.290 4.527 -0.000 0.000 0.287 21 F C 0.641 176.375 175.800 -0.109 0.000 0.834 21 F CA 0.472 58.358 58.000 -0.191 0.000 1.147 21 F CB -1.017 37.845 39.000 -0.229 0.000 1.245 21 F HN -0.027 nan 8.300 nan 0.000 0.509 22 E N 1.987 122.205 120.200 0.029 0.000 2.167 22 E HA 0.235 4.585 4.350 -0.001 0.000 0.284 22 E C -2.416 174.197 176.600 0.020 0.000 1.016 22 E CA -1.906 54.511 56.400 0.028 0.000 0.817 22 E CB 1.164 30.869 29.700 0.008 0.000 1.080 22 E HN -0.139 nan 8.360 nan 0.000 0.397 23 P HA 0.006 nan 4.420 nan 0.000 0.263 23 P C -0.911 176.404 177.300 0.024 0.000 1.345 23 P CA 0.057 63.176 63.100 0.033 0.000 1.119 23 P CB 0.280 32.001 31.700 0.035 0.000 1.363 24 V N 4.295 124.225 119.914 0.026 0.000 2.461 24 V HA 0.209 4.328 4.120 -0.001 0.000 0.275 24 V C 0.648 176.763 176.094 0.035 0.000 1.047 24 V CA -0.243 62.073 62.300 0.027 0.000 0.955 24 V CB 0.938 32.779 31.823 0.031 0.000 0.988 24 V HN 0.413 nan 8.190 nan 0.000 0.471 25 N N 3.550 122.245 118.700 -0.008 0.000 2.399 25 N HA 0.340 5.079 4.740 -0.001 0.000 0.295 25 N C 0.443 175.859 175.510 -0.157 0.000 1.048 25 N CA -0.711 52.293 53.050 -0.078 0.000 0.886 25 N CB 1.558 40.009 38.487 -0.059 0.000 1.185 25 N HN 0.420 nan 8.380 nan 0.000 0.487 26 L N 4.232 125.208 121.223 -0.412 0.000 1.970 26 L HA -0.108 4.231 4.340 -0.001 0.000 0.212 26 L C 1.391 178.226 176.870 -0.058 0.000 1.071 26 L CA 1.817 56.390 54.840 -0.446 0.000 0.751 26 L CB -1.097 40.369 42.059 -0.988 0.000 0.889 26 L HN 0.786 nan 8.230 nan 0.000 0.432 27 Y N -0.467 119.718 120.300 -0.192 0.000 2.145 27 Y HA -0.279 4.271 4.550 -0.001 0.000 0.286 27 Y C 2.706 178.563 175.900 -0.072 0.000 1.145 27 Y CA 0.966 59.002 58.100 -0.107 0.000 1.148 27 Y CB -0.163 38.247 38.460 -0.083 0.000 0.981 27 Y HN 0.381 nan 8.280 nan 0.000 0.507 28 E N 0.331 120.593 120.200 0.103 0.000 2.160 28 E HA -0.190 4.159 4.350 -0.001 0.000 0.195 28 E C 2.013 178.631 176.600 0.031 0.000 0.991 28 E CA 1.240 57.670 56.400 0.049 0.000 0.810 28 E CB -0.046 29.670 29.700 0.026 0.000 0.742 28 E HN 0.199 nan 8.360 nan 0.000 0.466 29 V N 0.806 120.734 119.914 0.023 0.000 2.667 29 V HA -0.188 3.932 4.120 -0.001 0.000 0.252 29 V C 2.154 178.261 176.094 0.021 0.000 1.065 29 V CA 1.057 63.367 62.300 0.015 0.000 1.083 29 V CB -0.205 31.619 31.823 0.002 0.000 0.692 29 V HN 0.345 nan 8.190 nan 0.000 0.468 30 L N -0.383 120.860 121.223 0.033 0.000 2.179 30 L HA -0.029 4.311 4.340 -0.001 0.000 0.208 30 L C 2.286 179.153 176.870 -0.006 0.000 1.096 30 L CA 0.775 55.624 54.840 0.014 0.000 0.779 30 L CB -0.320 41.740 42.059 0.002 0.000 0.922 30 L HN 0.200 nan 8.230 nan 0.000 0.443 31 K N 0.492 120.890 120.400 -0.003 0.000 2.640 31 K HA -0.115 4.205 4.320 -0.001 0.000 0.193 31 K C 1.807 178.405 176.600 -0.004 0.000 1.036 31 K CA 0.824 57.105 56.287 -0.010 0.000 0.962 31 K CB -0.101 32.398 32.500 -0.001 0.000 0.791 31 K HN 0.141 nan 8.250 nan 0.000 0.491 32 R N -2.053 118.448 120.500 0.001 0.000 2.189 32 R HA 0.182 4.521 4.340 -0.001 0.000 0.203 32 R C 1.393 177.695 176.300 0.002 0.000 1.012 32 R CA 0.902 57.005 56.100 0.004 0.000 1.015 32 R CB 0.417 30.723 30.300 0.009 0.000 0.938 32 R HN 0.415 nan 8.270 nan 0.000 0.472 33 G N 1.076 109.876 108.800 -0.000 0.000 2.981 33 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.199 33 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.199 33 G C -0.048 174.855 174.900 0.005 0.000 1.586 33 G CA -0.458 44.642 45.100 0.000 0.000 1.162 33 G HN 0.204 nan 8.290 nan 0.000 0.538 34 R N 2.637 123.143 120.500 0.010 0.000 2.738 34 R HA 0.412 4.752 4.340 -0.001 0.000 0.268 34 R C -2.095 174.217 176.300 0.020 0.000 1.062 34 R CA -0.624 55.484 56.100 0.014 0.000 1.158 34 R CB 0.196 30.505 30.300 0.015 0.000 1.046 34 R HN 0.333 nan 8.270 nan 0.000 0.493 35 P HA 0.089 nan 4.420 nan 0.000 0.274 35 P C -1.209 176.117 177.300 0.043 0.000 1.237 35 P CA -0.231 62.894 63.100 0.040 0.000 0.793 35 P CB 0.947 32.675 31.700 0.046 0.000 0.977 36 A N 1.818 124.676 122.820 0.064 0.000 2.324 36 A HA 0.540 4.859 4.320 -0.001 0.000 0.330 36 A C -0.525 177.109 177.584 0.083 0.000 1.165 36 A CA -0.675 51.398 52.037 0.060 0.000 0.813 36 A CB 0.849 19.887 19.000 0.064 0.000 1.197 36 A HN 0.317 nan 8.150 nan 0.000 0.484 37 V N 3.523 123.463 119.914 0.043 0.000 2.313 37 V HA 0.279 4.398 4.120 -0.001 0.000 0.278 37 V C -0.358 175.755 176.094 0.031 0.000 1.017 37 V CA -0.093 62.237 62.300 0.050 0.000 0.823 37 V CB 0.708 32.523 31.823 -0.013 0.000 1.010 37 V HN 0.700 nan 8.190 nan 0.000 0.443 38 L N 6.433 127.739 121.223 0.138 0.000 2.272 38 L HA 0.503 4.843 4.340 -0.001 0.000 0.284 38 L C -0.738 176.206 176.870 0.123 0.000 1.045 38 L CA -0.382 54.496 54.840 0.063 0.000 0.842 38 L CB 0.912 43.061 42.059 0.150 0.000 1.224 38 L HN 0.484 nan 8.230 nan 0.000 0.430 39 I N 3.467 124.016 120.570 -0.035 0.000 2.291 39 I HA 0.285 4.455 4.170 -0.001 0.000 0.290 39 I C 0.071 176.216 176.117 0.048 0.000 1.050 39 I CA 0.170 61.519 61.300 0.080 0.000 1.245 39 I CB 0.215 38.252 38.000 0.061 0.000 1.405 39 I HN 0.197 nan 8.210 nan 0.000 0.478 40 F N 6.590 126.580 119.950 0.067 0.000 2.370 40 F HA 0.679 5.205 4.527 -0.001 0.000 0.324 40 F C 0.129 176.014 175.800 0.143 0.000 1.116 40 F CA -0.291 57.711 58.000 0.004 0.000 1.123 40 F CB 0.997 39.979 39.000 -0.031 0.000 1.238 40 F HN 0.377 nan 8.300 nan 0.000 0.536 41 F N -0.505 119.523 119.950 0.129 0.000 2.703 41 F HA 0.507 5.034 4.527 -0.001 0.000 0.308 41 F C -2.916 172.915 175.800 0.052 0.000 1.126 41 F CA -2.420 55.620 58.000 0.067 0.000 0.959 41 F CB 0.501 39.513 39.000 0.020 0.000 1.297 41 F HN 0.102 nan 8.300 nan 0.000 0.441 42 P HA 0.058 nan 4.420 nan 0.000 0.208 42 P C -0.530 176.824 177.300 0.090 0.000 1.189 42 P CA 2.755 65.948 63.100 0.155 0.000 0.931 42 P CB 0.079 31.885 31.700 0.176 0.000 0.783 43 A N -2.413 120.539 122.820 0.221 0.000 2.532 43 A HA 0.645 4.965 4.320 -0.001 0.000 0.296 43 A C -0.729 176.935 177.584 0.133 0.000 1.058 43 A CA -0.362 51.770 52.037 0.158 0.000 0.729 43 A CB 0.633 19.693 19.000 0.100 0.000 1.285 43 A HN 0.232 nan 8.150 nan 0.000 0.396 44 A N 1.080 123.883 122.820 -0.027 0.000 2.583 44 A HA 0.483 4.803 4.320 -0.001 0.000 0.231 44 A C 0.361 177.738 177.584 -0.345 0.000 1.065 44 A CA 1.136 52.659 52.037 -0.856 0.000 0.760 44 A CB -0.928 17.138 19.000 -1.558 0.000 1.001 44 A HN 1.891 nan 8.150 nan 0.000 0.509 45 F N -0.434 119.461 119.950 -0.091 0.000 3.071 45 F HA -0.214 4.312 4.527 -0.001 0.000 0.295 45 F C 0.905 176.911 175.800 0.343 0.000 0.919 45 F CA 0.758 58.883 58.000 0.208 0.000 1.050 45 F CB -2.187 36.893 39.000 0.132 0.000 1.040 45 F HN 0.853 nan 8.300 nan 0.000 0.692 46 S N -1.648 114.278 115.700 0.377 0.000 2.600 46 S HA 0.885 5.355 4.470 -0.001 0.000 0.300 46 S C -2.569 172.015 174.600 -0.028 0.000 1.087 46 S CA -1.874 56.490 58.200 0.272 0.000 0.965 46 S CB 2.884 66.168 63.200 0.139 0.000 1.089 46 S HN -0.118 nan 8.310 nan 0.000 0.496 47 P HA 0.217 nan 4.420 nan 0.000 0.269 47 P C -0.577 176.580 177.300 -0.238 0.000 1.217 47 P CA -0.460 62.280 63.100 -0.600 0.000 0.783 47 P CB 0.357 31.755 31.700 -0.504 0.000 0.898 48 V N -1.645 118.152 119.914 -0.195 0.000 2.554 48 V HA 0.244 4.364 4.120 -0.001 0.000 0.258 48 V C -0.380 175.680 176.094 -0.056 0.000 0.919 48 V CA -0.820 61.436 62.300 -0.073 0.000 0.910 48 V CB -0.360 31.453 31.823 -0.016 0.000 1.100 48 V HN 0.462 nan 8.190 nan 0.000 0.491 49 c N 2.688 121.252 118.600 -0.061 0.000 2.590 49 c HA 0.292 4.861 4.570 -0.001 0.000 0.411 49 c C 1.651 175.736 174.090 -0.009 0.000 1.420 49 c CA 1.035 57.342 56.329 -0.037 0.000 1.643 49 c CB -0.259 42.230 42.510 -0.035 0.000 2.528 49 c HN 0.868 nan 8.230 nan 0.000 0.606 50 T N 4.036 118.589 114.554 -0.001 0.000 3.275 50 T HA 0.153 4.502 4.350 -0.001 0.000 0.265 50 T C 0.924 175.631 174.700 0.011 0.000 0.978 50 T CA -0.368 61.739 62.100 0.012 0.000 0.923 50 T CB -0.203 68.675 68.868 0.017 0.000 1.126 50 T HN 0.911 nan 8.240 nan 0.000 0.538 51 K N 0.649 121.053 120.400 0.007 0.000 4.770 51 K HA -0.327 3.993 4.320 -0.001 0.000 0.417 51 K C 1.105 177.708 176.600 0.005 0.000 0.474 51 K CA 2.121 58.411 56.287 0.006 0.000 1.797 51 K CB -0.827 31.678 32.500 0.008 0.000 1.001 51 K HN 0.453 nan 8.250 nan 0.000 0.567 52 E N -0.037 120.167 120.200 0.007 0.000 2.676 52 E HA 0.193 4.543 4.350 -0.001 0.000 0.225 52 E C -1.068 175.538 176.600 0.009 0.000 0.944 52 E CA -0.120 56.285 56.400 0.008 0.000 1.156 52 E CB 0.852 30.558 29.700 0.009 0.000 1.117 52 E HN 0.146 nan 8.360 nan 0.000 0.523 53 L N 1.367 122.595 121.223 0.008 0.000 2.563 53 L HA 0.396 4.735 4.340 -0.001 0.000 0.259 53 L C -1.632 175.239 176.870 0.001 0.000 1.034 53 L CA -0.631 54.215 54.840 0.010 0.000 0.899 53 L CB 0.767 42.836 42.059 0.017 0.000 1.159 53 L HN 0.038 nan 8.230 nan 0.000 0.456 54 c N 3.154 121.748 118.600 -0.009 0.000 2.435 54 c HA 0.911 5.481 4.570 -0.001 0.000 0.375 54 c C 0.534 174.600 174.090 -0.041 0.000 1.281 54 c CA 0.414 56.720 56.329 -0.039 0.000 1.963 54 c CB -0.116 42.364 42.510 -0.050 0.000 2.490 54 c HN 0.995 nan 8.230 nan 0.000 0.557 55 T N 3.457 117.965 114.554 -0.077 0.000 2.671 55 T HA 0.378 4.728 4.350 -0.001 0.000 0.300 55 T C -0.567 174.057 174.700 -0.127 0.000 1.238 55 T CA -0.315 61.766 62.100 -0.032 0.000 1.020 55 T CB 0.722 69.620 68.868 0.050 0.000 1.503 55 T HN 0.395 nan 8.240 nan 0.000 0.497 56 F N 0.952 120.944 119.950 0.069 0.000 2.923 56 F HA 0.386 4.913 4.527 -0.000 0.000 0.314 56 F C 1.166 177.021 175.800 0.091 0.000 1.196 56 F CA -0.642 57.414 58.000 0.094 0.000 1.320 56 F CB 0.429 39.496 39.000 0.110 0.000 0.953 56 F HN -0.090 nan 8.300 nan 0.000 0.505 57 R N 0.094 120.699 120.500 0.175 0.000 2.543 57 R HA 0.181 4.521 4.340 -0.001 0.000 0.268 57 R C 0.348 176.709 176.300 0.102 0.000 1.067 57 R CA 0.013 56.187 56.100 0.122 0.000 1.142 57 R CB 1.231 31.581 30.300 0.084 0.000 1.110 57 R HN 0.174 nan 8.270 nan 0.000 0.549 58 D N -0.042 120.389 120.400 0.051 0.000 3.206 58 D HA 0.151 4.791 4.640 -0.001 0.000 0.267 58 D C -0.380 175.923 176.300 0.004 0.000 1.506 58 D CA 0.286 54.292 54.000 0.010 0.000 1.173 58 D CB 0.428 41.157 40.800 -0.117 0.000 1.141 58 D HN 0.383 nan 8.370 nan 0.000 0.350 62 Q N 0.319 120.075 119.800 -0.073 0.000 2.152 62 Q HA -0.156 4.184 4.340 -0.001 0.000 0.206 62 Q C 1.675 177.711 176.000 0.062 0.000 0.985 62 Q CA 1.783 57.597 55.803 0.018 0.000 0.863 62 Q CB -0.287 28.508 28.738 0.095 0.000 0.904 62 Q HN 0.789 nan 8.270 nan 0.000 0.422 63 L N 0.692 121.947 121.223 0.053 0.000 2.263 63 L HA -0.228 4.112 4.340 -0.001 0.000 0.216 63 L C 2.052 178.983 176.870 0.102 0.000 1.111 63 L CA 0.980 55.859 54.840 0.065 0.000 0.773 63 L CB -0.503 41.531 42.059 -0.042 0.000 0.906 63 L HN 0.260 nan 8.230 nan 0.000 0.439 64 E N 0.185 120.495 120.200 0.184 0.000 2.065 64 E HA -0.265 4.085 4.350 -0.001 0.000 0.201 64 E C 2.120 178.772 176.600 0.086 0.000 1.016 64 E CA 1.319 57.825 56.400 0.176 0.000 0.818 64 E CB -0.117 29.638 29.700 0.092 0.000 0.749 64 E HN 0.393 nan 8.360 nan 0.000 0.453 65 K N 0.761 121.195 120.400 0.057 0.000 2.034 65 K HA -0.130 4.190 4.320 -0.001 0.000 0.214 65 K C 1.115 177.736 176.600 0.035 0.000 1.051 65 K CA 0.973 57.283 56.287 0.037 0.000 0.931 65 K CB -0.948 31.572 32.500 0.033 0.000 0.715 65 K HN 0.156 nan 8.250 nan 0.000 0.446 66 A N 2.645 125.487 122.820 0.037 0.000 2.600 66 A HA -0.139 4.180 4.320 -0.001 0.000 0.244 66 A C 0.279 177.876 177.584 0.022 0.000 1.016 66 A CA 0.179 52.230 52.037 0.024 0.000 0.778 66 A CB -0.558 18.452 19.000 0.018 0.000 0.920 66 A HN 0.392 nan 8.150 nan 0.000 0.513 67 N N 1.460 120.170 118.700 0.016 0.000 2.671 67 N HA 0.449 5.188 4.740 -0.001 0.000 0.274 67 N C -0.301 175.218 175.510 0.015 0.000 1.188 67 N CA 1.051 54.110 53.050 0.016 0.000 1.065 67 N CB -0.271 38.224 38.487 0.013 0.000 1.415 67 N HN 0.970 nan 8.380 nan 0.000 0.511 68 A N 1.480 124.310 122.820 0.017 0.000 2.549 68 A HA 0.300 4.620 4.320 -0.001 0.000 0.291 68 A C -1.212 176.381 177.584 0.015 0.000 1.034 68 A CA -0.865 51.181 52.037 0.015 0.000 0.655 68 A CB 0.743 19.750 19.000 0.011 0.000 1.299 68 A HN 0.334 nan 8.150 nan 0.000 0.427 69 E N 0.642 120.850 120.200 0.014 0.000 2.316 69 E HA 0.408 4.758 4.350 -0.001 0.000 0.275 69 E C -0.647 175.940 176.600 -0.022 0.000 1.029 69 E CA 0.002 56.409 56.400 0.012 0.000 0.871 69 E CB 1.443 31.154 29.700 0.017 0.000 1.022 69 E HN 0.412 nan 8.360 nan 0.000 0.418 70 V N 5.244 125.124 119.914 -0.057 0.000 2.427 70 V HA 0.320 4.440 4.120 -0.001 0.000 0.286 70 V C 0.244 176.209 176.094 -0.215 0.000 1.034 70 V CA -0.557 61.609 62.300 -0.224 0.000 0.893 70 V CB 1.038 32.548 31.823 -0.521 0.000 0.982 70 V HN 0.463 nan 8.190 nan 0.000 0.452 71 L N 4.833 125.925 121.223 -0.219 0.000 2.481 71 L HA 0.601 4.941 4.340 -0.001 0.000 0.255 71 L C 0.383 177.116 176.870 -0.228 0.000 1.192 71 L CA -0.377 54.372 54.840 -0.151 0.000 0.924 71 L CB 1.265 43.295 42.059 -0.049 0.000 1.179 71 L HN 0.710 nan 8.230 nan 0.000 0.491 72 A N 3.535 126.230 122.820 -0.209 0.000 2.425 72 A HA 0.774 5.093 4.320 -0.001 0.000 0.249 72 A C -0.247 177.248 177.584 -0.150 0.000 1.084 72 A CA 0.224 52.207 52.037 -0.090 0.000 0.781 72 A CB 0.391 19.485 19.000 0.157 0.000 1.019 72 A HN 0.622 nan 8.150 nan 0.000 0.490 73 I N 1.004 121.368 120.570 -0.343 0.000 2.769 73 I HA 0.580 4.749 4.170 -0.001 0.000 0.298 73 I C 0.049 175.675 176.117 -0.817 0.000 1.128 73 I CA -0.249 60.715 61.300 -0.561 0.000 1.031 73 I CB 2.666 40.156 38.000 -0.850 0.000 1.235 73 I HN 0.877 nan 8.210 nan 0.000 0.423 74 S N 2.154 117.443 115.700 -0.686 0.000 2.636 74 S HA 0.334 4.804 4.470 -0.001 0.000 0.268 74 S C -0.061 174.351 174.600 -0.313 0.000 1.159 74 S CA -0.451 57.330 58.200 -0.698 0.000 0.815 74 S CB 1.469 63.946 63.200 -1.205 0.000 1.130 74 S HN 0.656 nan 8.310 nan 0.000 0.471 75 V N -1.330 118.463 119.914 -0.201 0.000 3.646 75 V HA 0.288 4.408 4.120 -0.001 0.000 0.277 75 V C -0.105 176.011 176.094 0.037 0.000 1.274 75 V CA 0.086 62.336 62.300 -0.083 0.000 1.164 75 V CB -1.567 30.197 31.823 -0.100 0.000 0.926 75 V HN 0.697 nan 8.190 nan 0.000 0.442 76 D N 2.188 122.603 120.400 0.025 0.000 2.360 76 D HA 0.289 4.929 4.640 -0.001 0.000 0.242 76 D C 0.757 177.199 176.300 0.236 0.000 1.184 76 D CA 0.672 54.764 54.000 0.153 0.000 0.930 76 D CB 1.429 42.270 40.800 0.068 0.000 1.161 76 D HN 0.575 nan 8.370 nan 0.000 0.447 77 S N -0.269 115.565 115.700 0.222 0.000 2.632 77 S HA 0.264 4.734 4.470 -0.001 0.000 0.267 77 S C -1.970 172.533 174.600 -0.162 0.000 1.276 77 S CA -1.012 57.122 58.200 -0.110 0.000 0.998 77 S CB 1.662 64.813 63.200 -0.081 0.000 0.953 77 S HN 0.084 nan 8.310 nan 0.000 0.547 78 P HA 0.009 nan 4.420 nan 0.000 0.217 78 P C 0.673 177.737 177.300 -0.393 0.000 1.150 78 P CA 1.073 63.791 63.100 -0.637 0.000 0.832 78 P CB -0.084 30.745 31.700 -1.452 0.000 0.787 79 W N -0.996 120.239 121.300 -0.109 0.000 2.358 79 W HA -0.181 4.479 4.660 -0.001 0.000 0.303 79 W C 2.795 179.343 176.519 0.048 0.000 1.208 79 W CA 0.665 58.014 57.345 0.007 0.000 1.274 79 W CB -1.818 27.669 29.460 0.045 0.000 1.138 79 W HN 0.059 nan 8.180 nan 0.000 0.515 80 C N 0.571 120.042 119.300 0.285 0.000 2.462 80 C HA -0.148 4.312 4.460 -0.001 0.000 0.278 80 C C 2.616 177.756 174.990 0.249 0.000 1.253 80 C CA 1.113 60.294 59.018 0.271 0.000 1.713 80 C CB -1.339 26.551 27.740 0.250 0.000 2.049 80 C HN 0.378 nan 8.230 nan 0.000 0.477 81 L N 1.015 122.320 121.223 0.135 0.000 2.013 81 L HA -0.182 4.157 4.340 -0.001 0.000 0.212 81 L C 2.761 179.729 176.870 0.163 0.000 1.073 81 L CA 2.228 57.144 54.840 0.127 0.000 0.753 81 L CB -0.750 41.324 42.059 0.026 0.000 0.890 81 L HN 0.340 nan 8.230 nan 0.000 0.432 82 K N 0.834 121.286 120.400 0.086 0.000 2.089 82 K HA -0.273 4.047 4.320 -0.001 0.000 0.210 82 K C 2.006 178.691 176.600 0.142 0.000 1.048 82 K CA 1.742 58.075 56.287 0.077 0.000 0.926 82 K CB -0.200 32.328 32.500 0.046 0.000 0.714 82 K HN -0.085 nan 8.250 nan 0.000 0.448 83 K N -0.764 119.773 120.400 0.228 0.000 2.283 83 K HA -0.052 4.267 4.320 -0.001 0.000 0.202 83 K C 1.671 178.497 176.600 0.377 0.000 1.048 83 K CA 1.003 57.462 56.287 0.287 0.000 0.948 83 K CB -0.411 32.295 32.500 0.343 0.000 0.742 83 K HN 0.245 nan 8.250 nan 0.000 0.458 84 F N 0.551 120.572 119.950 0.119 0.000 2.569 84 F HA 0.171 4.698 4.527 -0.001 0.000 0.295 84 F C 1.796 177.537 175.800 -0.099 0.000 1.115 84 F CA 0.778 58.711 58.000 -0.111 0.000 1.450 84 F CB 0.125 38.923 39.000 -0.337 0.000 1.107 84 F HN -0.038 nan 8.300 nan 0.000 0.563 85 K N -0.091 120.300 120.400 -0.014 0.000 2.228 85 K HA -0.091 4.228 4.320 -0.001 0.000 0.202 85 K C 1.361 177.860 176.600 -0.168 0.000 1.051 85 K CA 1.475 57.678 56.287 -0.140 0.000 0.960 85 K CB -0.051 32.417 32.500 -0.054 0.000 0.743 85 K HN 0.176 nan 8.250 nan 0.000 0.458 86 D N 0.598 120.953 120.400 -0.074 0.000 2.144 86 D HA -0.138 4.502 4.640 -0.001 0.000 0.207 86 D C 1.712 177.960 176.300 -0.087 0.000 0.970 86 D CA 0.805 54.768 54.000 -0.062 0.000 0.853 86 D CB -0.185 40.617 40.800 0.004 0.000 1.007 86 D HN 0.185 nan 8.370 nan 0.000 0.469 87 E N 1.296 121.467 120.200 -0.047 0.000 2.068 87 E HA -0.198 4.151 4.350 -0.001 0.000 0.207 87 E C 0.526 177.026 176.600 -0.167 0.000 1.032 87 E CA 1.459 57.834 56.400 -0.041 0.000 0.839 87 E CB -0.194 29.562 29.700 0.094 0.000 0.758 87 E HN 0.161 nan 8.360 nan 0.000 0.457 88 N N 0.134 118.623 118.700 -0.352 0.000 2.378 88 N HA 0.171 4.911 4.740 -0.001 0.000 0.243 88 N C -0.909 174.395 175.510 -0.343 0.000 1.137 88 N CA -0.012 52.803 53.050 -0.391 0.000 0.862 88 N CB 0.310 38.414 38.487 -0.637 0.000 1.116 88 N HN 0.092 nan 8.380 nan 0.000 0.499 89 R N 0.520 120.865 120.500 -0.258 0.000 3.121 89 R HA -0.204 4.136 4.340 -0.001 0.000 0.233 89 R C -0.752 175.347 176.300 -0.335 0.000 0.884 89 R CA 0.374 56.333 56.100 -0.235 0.000 0.600 89 R CB -1.854 28.344 30.300 -0.170 0.000 1.023 89 R HN 0.427 nan 8.270 nan 0.000 0.482 90 L N 0.149 121.096 121.223 -0.460 0.000 2.369 90 L HA 0.156 4.496 4.340 -0.001 0.000 0.279 90 L C 1.623 178.094 176.870 -0.665 0.000 1.108 90 L CA 0.148 54.517 54.840 -0.785 0.000 0.852 90 L CB 1.094 42.578 42.059 -0.958 0.000 1.169 90 L HN 0.279 nan 8.230 nan 0.000 0.452 91 A N 4.250 126.702 122.820 -0.614 0.000 2.169 91 A HA 0.100 4.420 4.320 -0.001 0.000 0.212 91 A C 0.758 178.216 177.584 -0.209 0.000 1.153 91 A CA 0.225 52.074 52.037 -0.314 0.000 0.756 91 A CB -0.312 18.582 19.000 -0.177 0.000 0.813 91 A HN 0.633 nan 8.150 nan 0.000 0.471 92 F N -0.924 118.993 119.950 -0.056 0.000 2.251 92 F HA 0.632 5.158 4.527 -0.001 0.000 0.302 92 F C 0.103 175.881 175.800 -0.036 0.000 1.143 92 F CA -2.359 55.616 58.000 -0.041 0.000 1.104 92 F CB -0.496 38.479 39.000 -0.041 0.000 1.516 92 F HN -0.055 nan 8.300 nan 0.000 0.511 93 N N -0.523 118.395 118.700 0.365 0.000 2.430 93 N HA 0.507 5.246 4.740 -0.001 0.000 0.292 93 N C -1.830 173.805 175.510 0.208 0.000 1.051 93 N CA -0.361 52.805 53.050 0.192 0.000 0.917 93 N CB 0.935 39.477 38.487 0.092 0.000 1.164 93 N HN 0.562 nan 8.380 nan 0.000 0.484 94 L N 3.156 124.459 121.223 0.134 0.000 2.333 94 L HA 0.512 4.852 4.340 -0.001 0.000 0.280 94 L C -0.752 176.109 176.870 -0.015 0.000 1.004 94 L CA -0.341 54.564 54.840 0.109 0.000 0.820 94 L CB 1.471 43.641 42.059 0.184 0.000 1.247 94 L HN 0.418 nan 8.230 nan 0.000 0.416 95 L N 1.710 122.885 121.223 -0.079 0.000 2.317 95 L HA 0.597 4.937 4.340 -0.001 0.000 0.281 95 L C 0.249 177.003 176.870 -0.193 0.000 1.024 95 L CA -0.488 54.268 54.840 -0.139 0.000 0.810 95 L CB 1.910 43.886 42.059 -0.139 0.000 1.240 95 L HN 0.578 nan 8.230 nan 0.000 0.427 96 S N 0.588 116.176 115.700 -0.187 0.000 2.508 96 S HA 0.224 4.693 4.470 -0.001 0.000 0.284 96 S C -0.327 174.202 174.600 -0.117 0.000 1.192 96 S CA -0.500 57.603 58.200 -0.160 0.000 1.070 96 S CB 0.991 64.084 63.200 -0.179 0.000 1.004 96 S HN 0.658 nan 8.310 nan 0.000 0.493 97 D N 3.541 123.885 120.400 -0.093 0.000 3.008 97 D HA 0.194 4.834 4.640 -0.001 0.000 0.312 97 D C 0.560 176.876 176.300 0.028 0.000 1.361 97 D CA -0.447 53.515 54.000 -0.064 0.000 0.858 97 D CB -0.360 40.365 40.800 -0.125 0.000 1.098 97 D HN 0.642 nan 8.370 nan 0.000 0.482 98 Y N 0.961 121.217 120.300 -0.073 0.000 2.181 98 Y HA -0.200 4.349 4.550 -0.000 0.000 0.284 98 Y C 1.381 177.269 175.900 -0.020 0.000 1.179 98 Y CA 1.559 59.639 58.100 -0.032 0.000 1.179 98 Y CB -0.010 38.453 38.460 0.005 0.000 0.973 98 Y HN 0.228 nan 8.280 nan 0.000 0.519 99 N N 0.941 119.704 118.700 0.106 0.000 2.362 99 N HA -0.024 4.716 4.740 -0.001 0.000 0.211 99 N C -0.383 175.115 175.510 -0.021 0.000 1.170 99 N CA 0.269 53.340 53.050 0.035 0.000 0.828 99 N CB -0.043 38.481 38.487 0.061 0.000 1.034 99 N HN 0.175 nan 8.380 nan 0.000 0.475 100 R N 0.345 120.818 120.500 -0.046 0.000 3.225 100 R HA -0.206 4.134 4.340 -0.001 0.000 0.245 100 R C 0.467 176.738 176.300 -0.049 0.000 0.928 100 R CA 0.490 56.552 56.100 -0.063 0.000 0.632 100 R CB -1.667 28.575 30.300 -0.097 0.000 1.038 100 R HN 0.355 nan 8.270 nan 0.000 0.461 101 E N 0.023 120.206 120.200 -0.028 0.000 2.083 101 E HA 0.103 4.452 4.350 -0.001 0.000 0.193 101 E C 1.740 178.349 176.600 0.016 0.000 0.950 101 E CA 0.841 57.235 56.400 -0.009 0.000 0.849 101 E CB -0.005 29.698 29.700 0.005 0.000 0.827 101 E HN 0.111 nan 8.360 nan 0.000 0.465 102 V N 2.468 122.374 119.914 -0.014 0.000 2.469 102 V HA -0.230 3.890 4.120 -0.001 0.000 0.251 102 V C 2.302 178.477 176.094 0.134 0.000 1.064 102 V CA 1.815 64.120 62.300 0.008 0.000 1.066 102 V CB -0.840 30.765 31.823 -0.362 0.000 0.667 102 V HN 0.433 nan 8.190 nan 0.000 0.461 103 I N -2.764 117.856 120.570 0.083 0.000 3.001 103 I HA -0.080 4.089 4.170 -0.001 0.000 0.268 103 I C 2.187 178.406 176.117 0.170 0.000 1.267 103 I CA 1.298 62.658 61.300 0.101 0.000 1.472 103 I CB -0.491 37.564 38.000 0.092 0.000 1.089 103 I HN 0.161 nan 8.210 nan 0.000 0.468 104 K N 1.776 122.237 120.400 0.103 0.000 2.005 104 K HA 0.084 4.403 4.320 -0.001 0.000 0.206 104 K C 2.175 178.848 176.600 0.120 0.000 1.044 104 K CA 1.323 57.658 56.287 0.080 0.000 0.942 104 K CB -0.252 32.235 32.500 -0.022 0.000 0.727 104 K HN 0.304 nan 8.250 nan 0.000 0.439 105 L N -0.203 121.072 121.223 0.086 0.000 2.043 105 L HA -0.210 4.129 4.340 -0.001 0.000 0.212 105 L C 1.917 178.709 176.870 -0.130 0.000 1.075 105 L CA 1.591 56.426 54.840 -0.008 0.000 0.752 105 L CB -0.807 41.255 42.059 0.005 0.000 0.891 105 L HN 0.214 nan 8.230 nan 0.000 0.432 106 Y N -0.145 120.085 120.300 -0.116 0.000 2.502 106 Y HA 0.033 4.582 4.550 -0.001 0.000 0.295 106 Y C 1.226 177.020 175.900 -0.178 0.000 1.193 106 Y CA 0.141 58.088 58.100 -0.256 0.000 1.295 106 Y CB -0.655 37.466 38.460 -0.564 0.000 1.059 106 Y HN 0.315 nan 8.280 nan 0.000 0.514 107 N N 0.596 119.321 118.700 0.042 0.000 2.686 107 N HA -0.206 4.534 4.740 -0.001 0.000 0.249 107 N C -0.664 174.690 175.510 -0.260 0.000 1.082 107 N CA 0.325 53.359 53.050 -0.027 0.000 0.725 107 N CB -0.642 37.801 38.487 -0.074 0.000 1.009 107 N HN 0.159 nan 8.380 nan 0.000 0.545 108 V N -0.121 119.698 119.914 -0.159 0.000 2.192 108 V HA 0.539 4.659 4.120 -0.001 0.000 0.264 108 V C -0.375 175.620 176.094 -0.164 0.000 1.155 108 V CA -0.623 61.522 62.300 -0.259 0.000 1.005 108 V CB -0.777 30.832 31.823 -0.356 0.000 1.201 108 V HN 0.298 nan 8.190 nan 0.000 0.468 109 Y N -0.101 120.083 120.300 -0.194 0.000 2.544 109 Y HA 0.698 5.247 4.550 -0.001 0.000 0.342 109 Y C -0.702 175.072 175.900 -0.210 0.000 1.062 109 Y CA -1.529 56.474 58.100 -0.161 0.000 1.023 109 Y CB 1.368 39.781 38.460 -0.079 0.000 1.308 109 Y HN 0.345 nan 8.280 nan 0.000 0.457 110 H N 3.782 122.970 119.070 0.196 0.000 2.685 110 H HA 0.207 4.763 4.556 -0.001 0.000 0.286 110 H C 0.437 175.871 175.328 0.178 0.000 1.102 110 H CA -0.162 55.961 56.048 0.125 0.000 1.254 110 H CB 1.383 31.186 29.762 0.067 0.000 1.397 110 H HN 0.891 nan 8.280 nan 0.000 0.473 111 E N 1.469 121.863 120.200 0.323 0.000 2.208 111 E HA -0.186 4.163 4.350 -0.001 0.000 0.202 111 E C 0.071 176.751 176.600 0.133 0.000 1.014 111 E CA 1.406 57.940 56.400 0.224 0.000 0.819 111 E CB 0.419 30.233 29.700 0.190 0.000 0.735 111 E HN 0.565 nan 8.360 nan 0.000 0.469 112 D N -0.447 120.034 120.400 0.135 0.000 2.333 112 D HA 0.107 4.746 4.640 -0.001 0.000 0.225 112 D C -1.708 174.622 176.300 0.050 0.000 1.345 112 D CA -0.363 53.682 54.000 0.076 0.000 0.971 112 D CB 0.488 41.318 40.800 0.051 0.000 1.451 112 D HN -0.091 nan 8.370 nan 0.000 0.561 113 L N 3.955 125.198 121.223 0.033 0.000 2.277 113 L HA 0.399 4.739 4.340 -0.001 0.000 0.284 113 L C 0.847 177.703 176.870 -0.024 0.000 1.028 113 L CA 0.012 54.828 54.840 -0.040 0.000 0.835 113 L CB 0.737 42.760 42.059 -0.060 0.000 1.215 113 L HN 0.535 nan 8.230 nan 0.000 0.425 114 K N 4.169 124.550 120.400 -0.031 0.000 3.016 114 K HA -0.244 4.075 4.320 -0.001 0.000 0.262 114 K C 0.891 177.492 176.600 0.002 0.000 1.043 114 K CA 0.943 57.222 56.287 -0.013 0.000 0.761 114 K CB -1.311 31.183 32.500 -0.010 0.000 1.230 114 K HN 1.298 nan 8.250 nan 0.000 0.485 115 G N -1.672 107.131 108.800 0.005 0.000 2.238 115 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.217 115 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.217 115 G C -0.334 174.572 174.900 0.011 0.000 0.996 115 G CA 0.044 45.149 45.100 0.009 0.000 0.632 115 G HN 0.113 nan 8.290 nan 0.000 0.503 116 L N 1.719 122.949 121.223 0.013 0.000 2.292 116 L HA 0.568 4.907 4.340 -0.001 0.000 0.284 116 L C 0.782 177.664 176.870 0.021 0.000 1.065 116 L CA -0.355 54.492 54.840 0.012 0.000 0.806 116 L CB 1.024 43.092 42.059 0.016 0.000 1.175 116 L HN 0.143 nan 8.230 nan 0.000 0.431 120 A N 4.294 127.169 122.820 0.091 0.000 2.492 120 A HA 0.516 4.836 4.320 -0.001 0.000 0.236 120 A C 0.225 177.879 177.584 0.116 0.000 1.078 120 A CA 0.378 52.464 52.037 0.082 0.000 0.773 120 A CB 0.230 19.264 19.000 0.056 0.000 1.023 120 A HN 0.830 nan 8.150 nan 0.000 0.504 121 K N 0.282 120.677 120.400 -0.009 0.000 2.211 121 K HA 0.483 4.802 4.320 -0.001 0.000 0.237 121 K C -0.461 176.185 176.600 0.078 0.000 1.002 121 K CA -0.782 55.487 56.287 -0.029 0.000 0.885 121 K CB 1.203 33.490 32.500 -0.354 0.000 1.136 121 K HN 0.609 nan 8.250 nan 0.000 0.448 122 R N 0.746 121.305 120.500 0.099 0.000 2.210 122 R HA 0.392 4.731 4.340 -0.001 0.000 0.338 122 R C -0.847 175.418 176.300 -0.059 0.000 1.062 122 R CA -0.181 55.956 56.100 0.061 0.000 0.902 122 R CB 0.848 31.162 30.300 0.022 0.000 1.050 122 R HN 0.656 nan 8.270 nan 0.000 0.461 123 A N 2.664 125.483 122.820 -0.002 0.000 2.556 123 A HA 0.698 5.018 4.320 -0.001 0.000 0.294 123 A C -1.254 176.363 177.584 0.056 0.000 1.091 123 A CA -0.618 51.371 52.037 -0.079 0.000 0.704 123 A CB 1.973 20.957 19.000 -0.027 0.000 1.300 123 A HN 0.391 nan 8.150 nan 0.000 0.406 124 V N 0.534 120.384 119.914 -0.107 0.000 2.760 124 V HA 0.700 4.820 4.120 -0.001 0.000 0.309 124 V C -1.640 174.461 176.094 0.012 0.000 1.077 124 V CA -0.319 62.058 62.300 0.129 0.000 0.910 124 V CB 1.656 33.566 31.823 0.145 0.000 1.008 124 V HN 0.725 nan 8.190 nan 0.000 0.424 125 F N 3.996 124.162 119.950 0.360 0.000 2.579 125 F HA 0.572 5.099 4.527 -0.001 0.000 0.325 125 F C -0.039 175.950 175.800 0.315 0.000 1.162 125 F CA -0.486 57.733 58.000 0.366 0.000 0.946 125 F CB 1.678 40.901 39.000 0.372 0.000 1.211 125 F HN 0.236 nan 8.300 nan 0.000 0.447 126 I N 4.704 125.561 120.570 0.478 0.000 2.268 126 I HA 0.214 4.384 4.170 -0.001 0.000 0.290 126 I C -0.399 175.882 176.117 0.273 0.000 1.125 126 I CA -0.589 60.885 61.300 0.289 0.000 1.236 126 I CB 0.334 38.434 38.000 0.167 0.000 1.469 126 I HN 0.224 nan 8.210 nan 0.000 0.512 127 V N 6.629 126.698 119.914 0.260 0.000 2.521 127 V HA 0.065 4.184 4.120 -0.001 0.000 0.286 127 V C 0.822 176.999 176.094 0.138 0.000 1.034 127 V CA -0.385 62.045 62.300 0.216 0.000 1.045 127 V CB 0.564 32.521 31.823 0.223 0.000 0.974 127 V HN 0.624 nan 8.190 nan 0.000 0.480 128 K N 5.744 126.212 120.400 0.114 0.000 2.319 128 K HA 0.146 4.466 4.320 -0.001 0.000 0.265 128 K C -1.537 175.086 176.600 0.038 0.000 1.000 128 K CA -1.194 55.135 56.287 0.069 0.000 0.943 128 K CB 0.481 33.014 32.500 0.057 0.000 0.950 128 K HN 0.353 nan 8.250 nan 0.000 0.485 129 P HA -0.220 nan 4.420 nan 0.000 0.220 129 P C 0.339 177.606 177.300 -0.055 0.000 1.144 129 P CA 1.359 64.453 63.100 -0.011 0.000 0.800 129 P CB 0.130 31.825 31.700 -0.008 0.000 0.772 130 D N -2.664 117.705 120.400 -0.052 0.000 2.354 130 D HA 0.066 4.705 4.640 -0.001 0.000 0.209 130 D C 1.472 177.693 176.300 -0.131 0.000 1.015 130 D CA 1.032 54.974 54.000 -0.096 0.000 0.867 130 D CB -0.262 40.503 40.800 -0.058 0.000 0.933 130 D HN 0.241 nan 8.370 nan 0.000 0.520 131 G N -0.280 108.483 108.800 -0.061 0.000 2.296 131 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.188 131 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.188 131 G C 0.303 175.243 174.900 0.067 0.000 1.000 131 G CA 0.029 45.124 45.100 -0.008 0.000 0.672 131 G HN 0.343 nan 8.290 nan 0.000 0.483 132 T N 2.160 116.746 114.554 0.053 0.000 2.817 132 T HA 0.387 4.737 4.350 -0.001 0.000 0.295 132 T C 0.832 175.606 174.700 0.124 0.000 0.958 132 T CA 0.147 62.292 62.100 0.076 0.000 1.157 132 T CB 1.646 70.548 68.868 0.056 0.000 0.898 132 T HN 0.434 nan 8.240 nan 0.000 0.536 133 V N 4.331 124.337 119.914 0.154 0.000 2.377 133 V HA 0.174 4.293 4.120 -0.001 0.000 0.254 133 V C 1.266 177.475 176.094 0.191 0.000 1.060 133 V CA -0.111 62.323 62.300 0.225 0.000 1.068 133 V CB -0.262 31.726 31.823 0.275 0.000 1.113 133 V HN 1.090 nan 8.190 nan 0.000 0.484 134 A N 4.976 127.915 122.820 0.199 0.000 2.278 134 A HA 0.302 4.622 4.320 -0.001 0.000 0.212 134 A C 0.242 177.987 177.584 0.269 0.000 1.213 134 A CA 0.212 52.359 52.037 0.182 0.000 0.840 134 A CB -0.199 18.890 19.000 0.148 0.000 0.866 134 A HN 0.880 nan 8.150 nan 0.000 0.489 135 Y N -1.759 118.611 120.300 0.118 0.000 2.318 135 Y HA 0.428 4.978 4.550 -0.001 0.000 0.317 135 Y C -1.068 174.874 175.900 0.071 0.000 1.290 135 Y CA -0.915 57.239 58.100 0.089 0.000 1.177 135 Y CB 0.513 39.030 38.460 0.095 0.000 1.307 135 Y HN 0.077 nan 8.280 nan 0.000 0.428 136 K N 4.727 124.824 120.400 -0.506 0.000 2.385 136 K HA 0.682 5.002 4.320 -0.001 0.000 0.248 136 K C -2.298 173.953 176.600 -0.582 0.000 0.955 136 K CA -0.676 55.299 56.287 -0.519 0.000 0.816 136 K CB 1.856 34.169 32.500 -0.312 0.000 1.250 136 K HN 0.607 nan 8.250 nan 0.000 0.434 137 W N 3.271 124.165 121.300 -0.677 0.000 4.000 137 W HA 0.343 5.003 4.660 -0.000 0.000 0.302 137 W C -2.474 173.844 176.519 -0.335 0.000 1.206 137 W CA -0.593 56.504 57.345 -0.414 0.000 1.286 137 W CB 0.648 29.976 29.460 -0.221 0.000 1.234 137 W HN 0.179 nan 8.180 nan 0.000 0.477 138 V N 5.254 125.378 119.914 0.350 0.000 2.443 138 V HA 0.227 4.347 4.120 -0.001 0.000 0.272 138 V C 0.259 176.485 176.094 0.221 0.000 1.002 138 V CA -0.542 61.837 62.300 0.133 0.000 0.840 138 V CB 1.300 33.111 31.823 -0.020 0.000 1.042 138 V HN 0.441 nan 8.190 nan 0.000 0.446 139 T N 2.430 117.152 114.554 0.279 0.000 2.799 139 T HA 0.087 4.437 4.350 -0.001 0.000 0.296 139 T C 0.777 175.561 174.700 0.141 0.000 0.947 139 T CA 0.079 62.343 62.100 0.273 0.000 1.141 139 T CB 0.730 69.779 68.868 0.302 0.000 0.891 139 T HN 0.616 nan 8.240 nan 0.000 0.533 140 D N 2.132 122.600 120.400 0.113 0.000 2.363 140 D HA 0.006 4.646 4.640 -0.001 0.000 0.226 140 D C 0.614 177.021 176.300 0.178 0.000 1.020 140 D CA 0.422 54.491 54.000 0.115 0.000 0.892 140 D CB 0.039 40.880 40.800 0.068 0.000 0.900 140 D HN 0.388 nan 8.370 nan 0.000 0.531 141 N N 0.070 118.856 118.700 0.143 0.000 2.469 141 N HA 0.175 4.915 4.740 -0.001 0.000 0.253 141 N C -2.073 173.500 175.510 0.106 0.000 0.970 141 N CA -1.988 51.123 53.050 0.103 0.000 0.940 141 N CB 1.632 40.162 38.487 0.071 0.000 1.128 141 N HN -0.296 nan 8.380 nan 0.000 0.503 142 P HA -0.129 nan 4.420 nan 0.000 0.219 142 P C 0.578 177.902 177.300 0.042 0.000 1.144 142 P CA 1.215 64.348 63.100 0.055 0.000 0.806 142 P CB 0.266 31.906 31.700 -0.100 0.000 0.771 143 L N -2.472 118.763 121.223 0.020 0.000 2.590 143 L HA 0.111 4.450 4.340 -0.001 0.000 0.227 143 L C 1.129 178.012 176.870 0.021 0.000 1.099 143 L CA -0.036 54.807 54.840 0.005 0.000 0.872 143 L CB -0.447 41.600 42.059 -0.020 0.000 1.088 143 L HN -0.066 nan 8.230 nan 0.000 0.479 144 N N 2.096 120.824 118.700 0.046 0.000 2.498 144 N HA -0.061 4.678 4.740 -0.001 0.000 0.277 144 N C 0.014 175.549 175.510 0.042 0.000 1.208 144 N CA -0.098 52.992 53.050 0.066 0.000 1.029 144 N CB 0.365 38.922 38.487 0.116 0.000 1.403 144 N HN 0.195 nan 8.380 nan 0.000 0.500 145 E N 4.136 124.344 120.200 0.014 0.000 2.265 145 E HA 0.134 4.484 4.350 -0.001 0.000 0.272 145 E C -2.216 174.280 176.600 -0.173 0.000 1.067 145 E CA -1.726 54.647 56.400 -0.045 0.000 0.900 145 E CB 0.633 30.350 29.700 0.029 0.000 1.017 145 E HN 0.408 nan 8.360 nan 0.000 0.431 146 P HA -0.070 nan 4.420 nan 0.000 0.264 146 P C -0.899 175.966 177.300 -0.725 0.000 1.193 146 P CA 0.099 62.791 63.100 -0.680 0.000 0.763 146 P CB 0.383 31.235 31.700 -1.414 0.000 0.810 147 D N 3.296 123.609 120.400 -0.145 0.000 2.371 147 D HA -0.064 4.576 4.640 -0.001 0.000 0.256 147 D C -0.156 176.012 176.300 -0.219 0.000 1.193 147 D CA -0.019 53.885 54.000 -0.160 0.000 0.881 147 D CB 0.465 41.291 40.800 0.043 0.000 1.143 147 D HN 0.408 nan 8.370 nan 0.000 0.473 148 Y N 1.147 121.487 120.300 0.067 0.000 2.511 148 Y HA -0.018 4.532 4.550 -0.000 0.000 0.279 148 Y C 1.979 177.902 175.900 0.039 0.000 1.157 148 Y CA -0.208 57.915 58.100 0.038 0.000 1.300 148 Y CB 0.042 38.511 38.460 0.015 0.000 1.052 148 Y HN 0.395 nan 8.280 nan 0.000 0.529 149 D N 0.617 121.105 120.400 0.148 0.000 2.123 149 D HA -0.168 4.472 4.640 -0.001 0.000 0.200 149 D C 2.115 178.456 176.300 0.068 0.000 0.976 149 D CA 1.109 55.169 54.000 0.099 0.000 0.831 149 D CB 0.172 41.019 40.800 0.078 0.000 0.974 149 D HN 0.288 nan 8.370 nan 0.000 0.469 150 E N 0.300 120.539 120.200 0.065 0.000 2.086 150 E HA -0.057 4.293 4.350 -0.001 0.000 0.190 150 E C 2.214 178.828 176.600 0.024 0.000 0.975 150 E CA 0.286 56.714 56.400 0.046 0.000 0.813 150 E CB -0.006 29.726 29.700 0.054 0.000 0.768 150 E HN 0.069 nan 8.360 nan 0.000 0.457 151 V N 1.090 121.034 119.914 0.049 0.000 2.453 151 V HA -0.241 3.879 4.120 -0.001 0.000 0.252 151 V C 2.607 178.655 176.094 -0.076 0.000 1.068 151 V CA 1.386 63.662 62.300 -0.040 0.000 1.070 151 V CB -0.366 31.482 31.823 0.042 0.000 0.664 151 V HN 0.118 nan 8.190 nan 0.000 0.461 152 V N -0.258 119.658 119.914 0.003 0.000 2.307 152 V HA -0.230 3.889 4.120 -0.001 0.000 0.245 152 V C 2.589 178.672 176.094 -0.019 0.000 1.045 152 V CA 2.311 64.613 62.300 0.003 0.000 1.024 152 V CB -0.708 31.138 31.823 0.038 0.000 0.651 152 V HN 0.509 nan 8.190 nan 0.000 0.449 153 R N 0.098 120.592 120.500 -0.010 0.000 2.083 153 R HA -0.257 4.082 4.340 -0.001 0.000 0.237 153 R C 2.288 178.570 176.300 -0.030 0.000 1.137 153 R CA 2.277 58.371 56.100 -0.010 0.000 0.951 153 R CB -0.261 30.040 30.300 0.002 0.000 0.851 153 R HN 0.500 nan 8.270 nan 0.000 0.434 154 E N 0.284 120.441 120.200 -0.072 0.000 2.106 154 E HA -0.077 4.273 4.350 -0.001 0.000 0.192 154 E C 1.634 178.169 176.600 -0.107 0.000 0.984 154 E CA 1.588 57.927 56.400 -0.102 0.000 0.806 154 E CB -0.184 29.376 29.700 -0.233 0.000 0.750 154 E HN 0.444 nan 8.360 nan 0.000 0.458 155 A N 0.743 123.484 122.820 -0.131 0.000 1.898 155 A HA -0.154 4.165 4.320 -0.001 0.000 0.216 155 A C 1.967 179.536 177.584 -0.025 0.000 1.181 155 A CA 1.457 53.449 52.037 -0.075 0.000 0.620 155 A CB -0.597 18.363 19.000 -0.068 0.000 0.819 155 A HN 0.252 nan 8.150 nan 0.000 0.442 156 N N 0.285 118.973 118.700 -0.020 0.000 2.104 156 N HA -0.175 4.565 4.740 -0.001 0.000 0.190 156 N C 1.764 177.276 175.510 0.003 0.000 1.024 156 N CA 1.482 54.530 53.050 -0.003 0.000 0.853 156 N CB -0.329 38.158 38.487 -0.000 0.000 1.008 156 N HN 0.476 nan 8.380 nan 0.000 0.424 157 K N 1.885 122.286 120.400 0.002 0.000 2.026 157 K HA -0.035 4.285 4.320 -0.001 0.000 0.208 157 K C 1.918 178.529 176.600 0.018 0.000 1.048 157 K CA 0.831 57.125 56.287 0.011 0.000 0.929 157 K CB -0.431 32.078 32.500 0.014 0.000 0.713 157 K HN 0.189 nan 8.250 nan 0.000 0.439 158 I N 1.040 121.622 120.570 0.021 0.000 2.700 158 I HA -0.200 3.969 4.170 -0.001 0.000 0.261 158 I C 2.179 178.313 176.117 0.028 0.000 1.219 158 I CA 0.913 62.234 61.300 0.035 0.000 1.463 158 I CB -0.171 37.859 38.000 0.049 0.000 1.092 158 I HN 0.166 nan 8.210 nan 0.000 0.452 159 A N 0.354 123.185 122.820 0.019 0.000 2.095 159 A HA 0.172 4.492 4.320 -0.001 0.000 0.212 159 A C 2.196 179.788 177.584 0.014 0.000 1.162 159 A CA 0.765 52.811 52.037 0.016 0.000 0.753 159 A CB -0.660 18.348 19.000 0.013 0.000 0.840 159 A HN 0.390 nan 8.150 nan 0.000 0.468 160 G N 0.304 109.112 108.800 0.014 0.000 3.028 160 G HA2 0.222 4.181 3.960 -0.001 0.000 0.205 160 G HA3 0.222 4.181 3.960 -0.001 0.000 0.205 160 G C 0.024 174.932 174.900 0.012 0.000 1.182 160 G CA 0.684 45.791 45.100 0.012 0.000 0.860 160 G HN 0.659 nan 8.290 nan 0.000 0.507 161 E N -0.555 119.653 120.200 0.014 0.000 3.711 161 E HA 0.353 4.703 4.350 -0.001 0.000 0.267 161 E C 0.268 176.875 176.600 0.013 0.000 1.198 161 E CA -0.317 56.091 56.400 0.013 0.000 1.150 161 E CB 0.168 29.877 29.700 0.016 0.000 1.297 161 E HN 0.201 nan 8.360 nan 0.000 0.399 162 L N -0.808 120.421 121.223 0.010 0.000 2.838 162 L HA 0.476 4.816 4.340 -0.001 0.000 0.184 162 L C 0.776 177.648 176.870 0.003 0.000 1.336 162 L CA -0.782 54.062 54.840 0.008 0.000 2.330 162 L CB -0.270 41.793 42.059 0.008 0.000 2.220 162 L HN 0.084 nan 8.230 nan 0.000 1.026 163 V N 0.000 119.915 119.914 0.002 0.000 2.409 163 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 163 V CA 0.000 62.300 62.300 0.000 0.000 1.235 163 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556