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 1nfd_1_E DATA FIRST_RESID 2 DATA SEQUENCE YELIQPSSXA SVTVGETVKI TcSGDQLPKN FAYWFQQKSD KNILLLIYMD DATA SEQUENCE NKRPSGIPER FSGSTSGTTA TLTISGAQPE DEAAYYcLSS YGDDLVFGSG DATA SEQUENCE TQLTLRGPKS SPKVTVFPPS PEELRTNKAT LVcLVNDFYP GSATVTWKAN DATA SEQUENCE GATINDGVKT TKPSKQXXGQ NYMTSSYLSL TADQWKSHNR VScQVTHEGX DATA SEQUENCE XETVEKSLSP AECL 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.703 175.900 -0.329 0.000 1.272 2 Y CA 0.000 57.876 58.100 -0.373 0.000 1.940 2 Y CB 0.000 38.327 38.460 -0.222 0.000 1.050 3 E N 2.234 121.999 120.200 -0.726 0.000 2.390 3 E HA 0.634 4.984 4.350 -0.000 0.000 0.277 3 E C -1.747 174.357 176.600 -0.827 0.000 0.939 3 E CA -0.792 55.248 56.400 -0.600 0.000 0.769 3 E CB 3.296 32.830 29.700 -0.276 0.000 1.251 3 E HN 0.624 nan 8.360 nan 0.000 0.450 4 L N 2.066 123.013 121.223 -0.460 0.000 2.333 4 L HA 0.425 4.765 4.340 -0.000 0.000 0.280 4 L C -0.808 175.979 176.870 -0.139 0.000 1.004 4 L CA -1.148 53.505 54.840 -0.312 0.000 0.820 4 L CB 1.317 43.264 42.059 -0.188 0.000 1.247 4 L HN 0.454 nan 8.230 nan 0.000 0.416 5 I N 3.454 123.969 120.570 -0.092 0.000 2.396 5 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 5 I C -0.048 176.091 176.117 0.035 0.000 0.999 5 I CA 0.257 61.543 61.300 -0.023 0.000 1.310 5 I CB 1.432 39.421 38.000 -0.018 0.000 1.404 5 I HN 0.547 nan 8.210 nan 0.000 0.496 6 Q N 6.495 126.329 119.800 0.056 0.000 2.353 6 Q HA 0.443 4.783 4.340 -0.000 0.000 0.275 6 Q C -2.625 173.423 176.000 0.079 0.000 1.029 6 Q CA -1.717 54.147 55.803 0.102 0.000 0.848 6 Q CB 2.637 31.452 28.738 0.127 0.000 1.390 6 Q HN 0.326 nan 8.270 nan 0.000 0.401 7 P HA -0.030 nan 4.420 nan 0.000 0.271 7 P C 0.360 177.694 177.300 0.056 0.000 1.226 7 P CA 0.290 63.426 63.100 0.060 0.000 0.765 7 P CB 1.473 33.206 31.700 0.055 0.000 0.835 8 S N 2.526 118.252 115.700 0.044 0.000 2.402 8 S HA -0.103 4.366 4.470 -0.000 0.000 0.233 8 S C 0.873 175.498 174.600 0.042 0.000 1.030 8 S CA 1.539 59.763 58.200 0.040 0.000 1.003 8 S CB -0.281 62.939 63.200 0.034 0.000 0.813 8 S HN 0.824 nan 8.310 nan 0.000 0.477 12 S N -0.757 114.960 115.700 0.030 0.000 2.536 12 S HA 0.828 5.298 4.470 -0.000 0.000 0.271 12 S C -1.261 173.350 174.600 0.019 0.000 1.134 12 S CA -0.538 57.685 58.200 0.038 0.000 0.897 12 S CB 1.385 64.608 63.200 0.037 0.000 1.094 12 S HN 2.233 nan 8.310 nan 0.000 0.473 13 V N 1.869 121.800 119.914 0.027 0.000 2.817 13 V HA 0.625 4.745 4.120 -0.000 0.000 0.303 13 V C -0.901 175.208 176.094 0.024 0.000 1.151 13 V CA -0.359 61.945 62.300 0.007 0.000 0.929 13 V CB 2.311 34.122 31.823 -0.021 0.000 1.030 13 V HN 1.163 nan 8.190 nan 0.000 0.427 14 T N 4.812 119.375 114.554 0.015 0.000 2.832 14 T HA 0.498 4.848 4.350 -0.000 0.000 0.296 14 T C 0.142 174.851 174.700 0.015 0.000 0.968 14 T CA -0.410 61.706 62.100 0.026 0.000 1.107 14 T CB 1.148 70.027 68.868 0.018 0.000 0.916 14 T HN 0.732 nan 8.240 nan 0.000 0.517 15 V N 3.092 123.022 119.914 0.028 0.000 2.902 15 V HA 0.204 4.323 4.120 -0.000 0.000 0.297 15 V C 1.870 177.961 176.094 -0.006 0.000 1.230 15 V CA 1.503 63.810 62.300 0.011 0.000 1.344 15 V CB -0.749 31.087 31.823 0.022 0.000 0.889 15 V HN 1.327 nan 8.190 nan 0.000 0.515 16 G N 2.631 111.418 108.800 -0.022 0.000 2.396 16 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.242 16 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.242 16 G C 0.287 175.163 174.900 -0.040 0.000 1.069 16 G CA 0.552 45.634 45.100 -0.030 0.000 0.633 16 G HN 0.757 nan 8.290 nan 0.000 0.517 17 E N 0.412 120.590 120.200 -0.036 0.000 2.855 17 E HA 0.584 4.933 4.350 -0.000 0.000 0.259 17 E C 0.570 177.132 176.600 -0.065 0.000 1.390 17 E CA 0.513 56.887 56.400 -0.043 0.000 1.069 17 E CB 0.625 30.306 29.700 -0.031 0.000 1.172 17 E HN 0.426 nan 8.360 nan 0.000 0.668 18 T N -0.957 113.556 114.554 -0.068 0.000 2.881 18 T HA 0.528 4.878 4.350 -0.000 0.000 0.290 18 T C -1.076 173.572 174.700 -0.087 0.000 1.000 18 T CA -0.792 61.252 62.100 -0.093 0.000 0.978 18 T CB 1.224 70.034 68.868 -0.097 0.000 0.997 18 T HN 0.214 nan 8.240 nan 0.000 0.443 19 V N 2.895 122.743 119.914 -0.109 0.000 3.284 19 V HA 0.882 5.002 4.120 -0.000 0.000 0.309 19 V C -1.127 174.889 176.094 -0.130 0.000 1.190 19 V CA -0.894 61.345 62.300 -0.102 0.000 1.038 19 V CB 2.183 33.948 31.823 -0.098 0.000 1.198 19 V HN 1.086 nan 8.190 nan 0.000 0.465 20 K N 1.695 122.021 120.400 -0.123 0.000 2.565 20 K HA 0.578 4.898 4.320 -0.000 0.000 0.251 20 K C -1.901 174.619 176.600 -0.134 0.000 0.956 20 K CA -0.238 55.963 56.287 -0.143 0.000 0.809 20 K CB 1.904 34.343 32.500 -0.101 0.000 1.267 20 K HN 0.491 nan 8.250 nan 0.000 0.438 21 I N 2.520 122.969 120.570 -0.203 0.000 2.354 21 I HA 0.299 4.469 4.170 -0.000 0.000 0.292 21 I C 0.096 176.172 176.117 -0.068 0.000 0.989 21 I CA -0.208 61.012 61.300 -0.133 0.000 1.188 21 I CB 1.992 39.880 38.000 -0.186 0.000 1.342 21 I HN 0.572 nan 8.210 nan 0.000 0.457 22 T N 1.803 116.400 114.554 0.071 0.000 2.944 22 T HA 0.529 4.879 4.350 -0.000 0.000 0.284 22 T C -0.664 174.217 174.700 0.302 0.000 1.010 22 T CA -0.798 61.396 62.100 0.157 0.000 1.025 22 T CB 1.715 70.639 68.868 0.093 0.000 1.079 22 T HN 0.663 nan 8.240 nan 0.000 0.516 23 c N 2.892 121.682 118.600 0.315 0.000 2.781 23 c HA 0.654 5.224 4.570 -0.000 0.000 0.348 23 c C 0.079 174.256 174.090 0.145 0.000 1.051 23 c CA -0.636 55.841 56.329 0.247 0.000 1.347 23 c CB -0.601 42.074 42.510 0.275 0.000 1.846 23 c HN 1.082 nan 8.230 nan 0.000 0.473 24 S N 4.171 119.921 115.700 0.083 0.000 2.452 24 S HA 0.735 5.205 4.470 -0.000 0.000 0.284 24 S C 0.098 174.709 174.600 0.018 0.000 1.171 24 S CA 0.192 58.425 58.200 0.055 0.000 1.064 24 S CB 1.008 64.231 63.200 0.038 0.000 0.967 24 S HN 1.496 nan 8.310 nan 0.000 0.484 25 G N 2.503 111.334 108.800 0.052 0.000 2.544 25 G HA2 0.394 4.354 3.960 -0.000 0.000 0.313 25 G HA3 0.394 4.354 3.960 -0.000 0.000 0.313 25 G C 0.097 175.093 174.900 0.160 0.000 1.316 25 G CA -0.732 44.414 45.100 0.078 0.000 0.944 25 G HN 0.713 nan 8.290 nan 0.000 0.489 26 D N 1.634 122.188 120.400 0.257 0.000 2.117 26 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 26 D C 2.031 178.453 176.300 0.203 0.000 0.987 26 D CA 1.441 55.590 54.000 0.248 0.000 0.829 26 D CB 0.393 41.388 40.800 0.324 0.000 0.961 26 D HN 0.468 nan 8.370 nan 0.000 0.460 27 Q N -0.764 119.192 119.800 0.260 0.000 2.319 27 Q HA 0.253 4.593 4.340 -0.000 0.000 0.202 27 Q C 1.885 177.932 176.000 0.078 0.000 0.896 27 Q CA -0.255 55.591 55.803 0.071 0.000 0.942 27 Q CB 0.348 29.020 28.738 -0.109 0.000 1.083 27 Q HN 0.325 nan 8.270 nan 0.000 0.510 28 L N 1.461 122.759 121.223 0.124 0.000 2.021 28 L HA -0.203 4.137 4.340 -0.000 0.000 0.215 28 L C -0.673 176.212 176.870 0.026 0.000 1.074 28 L CA 1.452 56.341 54.840 0.082 0.000 0.760 28 L CB -1.587 40.526 42.059 0.091 0.000 0.889 28 L HN 0.261 nan 8.230 nan 0.000 0.433 29 P HA -0.206 nan 4.420 nan 0.000 0.219 29 P C 1.127 178.397 177.300 -0.051 0.000 1.144 29 P CA 1.664 64.758 63.100 -0.011 0.000 0.806 29 P CB 0.025 31.726 31.700 0.002 0.000 0.771 30 K N -1.926 118.445 120.400 -0.048 0.000 2.367 30 K HA 0.115 4.435 4.320 -0.000 0.000 0.195 30 K C 0.040 176.575 176.600 -0.108 0.000 1.060 30 K CA 0.084 56.324 56.287 -0.080 0.000 1.022 30 K CB 0.288 32.754 32.500 -0.057 0.000 0.894 30 K HN 0.121 nan 8.250 nan 0.000 0.540 31 N N -0.252 118.407 118.700 -0.068 0.000 2.296 31 N HA 0.253 4.993 4.740 -0.000 0.000 0.294 31 N C -0.803 174.698 175.510 -0.015 0.000 1.033 31 N CA -0.586 52.438 53.050 -0.044 0.000 0.839 31 N CB 0.898 39.412 38.487 0.045 0.000 1.395 31 N HN -0.199 nan 8.380 nan 0.000 0.479 32 F N 1.418 121.339 119.950 -0.049 0.000 2.646 32 F HA 0.327 4.854 4.527 -0.000 0.000 0.313 32 F C 1.110 176.751 175.800 -0.265 0.000 1.256 32 F CA -0.076 57.822 58.000 -0.170 0.000 1.354 32 F CB 0.213 39.068 39.000 -0.243 0.000 1.159 32 F HN 0.473 nan 8.300 nan 0.000 0.589 33 A N 0.284 122.988 122.820 -0.194 0.000 2.486 33 A HA 0.706 5.026 4.320 -0.000 0.000 0.300 33 A C -2.123 175.126 177.584 -0.559 0.000 1.048 33 A CA -0.520 51.340 52.037 -0.295 0.000 0.696 33 A CB 0.852 19.798 19.000 -0.090 0.000 1.278 33 A HN 0.527 nan 8.150 nan 0.000 0.405 34 Y N -0.528 119.712 120.300 -0.099 0.000 2.391 34 Y HA 0.576 5.126 4.550 -0.000 0.000 0.341 34 Y C -0.917 174.824 175.900 -0.264 0.000 0.965 34 Y CA -0.450 57.590 58.100 -0.099 0.000 1.067 34 Y CB 1.717 40.193 38.460 0.026 0.000 1.199 34 Y HN 0.714 nan 8.280 nan 0.000 0.450 35 W N 3.728 125.063 121.300 0.058 0.000 2.376 35 W HA 0.646 5.306 4.660 -0.000 0.000 0.312 35 W C -1.233 175.213 176.519 -0.122 0.000 1.060 35 W CA -0.533 56.862 57.345 0.083 0.000 1.221 35 W CB 0.870 30.371 29.460 0.067 0.000 1.281 35 W HN 0.295 nan 8.180 nan 0.000 0.456 36 F N 1.389 121.583 119.950 0.408 0.000 2.575 36 F HA 0.507 5.034 4.527 -0.000 0.000 0.330 36 F C 0.100 176.046 175.800 0.245 0.000 1.056 36 F CA -1.215 56.943 58.000 0.264 0.000 0.964 36 F CB 1.935 41.056 39.000 0.202 0.000 1.258 36 F HN 0.191 nan 8.300 nan 0.000 0.484 37 Q N 1.661 121.624 119.800 0.272 0.000 2.331 37 Q HA 0.404 4.743 4.340 -0.000 0.000 0.272 37 Q C -1.836 174.158 176.000 -0.010 0.000 1.062 37 Q CA -0.820 54.949 55.803 -0.056 0.000 0.806 37 Q CB 2.387 31.028 28.738 -0.161 0.000 1.312 37 Q HN 0.739 nan 8.270 nan 0.000 0.431 38 Q N 3.271 123.026 119.800 -0.075 0.000 2.320 38 Q HA 0.383 4.723 4.340 -0.000 0.000 0.268 38 Q C -1.451 174.514 176.000 -0.058 0.000 1.023 38 Q CA -0.529 55.270 55.803 -0.008 0.000 0.744 38 Q CB 1.531 30.323 28.738 0.090 0.000 1.246 38 Q HN 0.579 nan 8.270 nan 0.000 0.462 39 K N 0.757 121.131 120.400 -0.044 0.000 2.102 39 K HA 0.241 4.561 4.320 -0.000 0.000 0.244 39 K C 0.988 177.577 176.600 -0.017 0.000 1.021 39 K CA -0.059 56.207 56.287 -0.035 0.000 0.913 39 K CB 1.019 33.508 32.500 -0.017 0.000 1.062 39 K HN 0.544 nan 8.250 nan 0.000 0.485 40 S N 0.627 116.320 115.700 -0.013 0.000 2.444 40 S HA -0.192 4.278 4.470 -0.000 0.000 0.244 40 S C 1.029 175.624 174.600 -0.008 0.000 1.025 40 S CA 1.551 59.747 58.200 -0.007 0.000 0.995 40 S CB -0.307 62.887 63.200 -0.011 0.000 0.781 40 S HN 0.551 nan 8.310 nan 0.000 0.496 41 D N 0.694 121.087 120.400 -0.011 0.000 2.363 41 D HA 0.023 4.663 4.640 -0.000 0.000 0.226 41 D C 0.686 176.978 176.300 -0.014 0.000 1.020 41 D CA 0.269 54.262 54.000 -0.011 0.000 0.892 41 D CB -0.073 40.721 40.800 -0.009 0.000 0.900 41 D HN 0.389 nan 8.370 nan 0.000 0.531 42 K N -0.095 120.296 120.400 -0.014 0.000 3.193 42 K HA -0.194 4.126 4.320 -0.000 0.000 0.294 42 K C -0.496 176.086 176.600 -0.030 0.000 1.185 42 K CA 0.591 56.864 56.287 -0.023 0.000 0.866 42 K CB -2.019 30.464 32.500 -0.028 0.000 1.227 42 K HN 0.460 nan 8.250 nan 0.000 0.467 43 N N 1.970 120.659 118.700 -0.018 0.000 2.422 43 N HA 0.194 4.934 4.740 -0.000 0.000 0.264 43 N C -0.050 175.459 175.510 -0.001 0.000 1.063 43 N CA -0.542 52.501 53.050 -0.013 0.000 0.959 43 N CB 0.871 39.357 38.487 -0.003 0.000 1.087 43 N HN -0.102 nan 8.380 nan 0.000 0.483 44 I N 2.354 122.920 120.570 -0.006 0.000 2.496 44 I HA 0.124 4.294 4.170 -0.000 0.000 0.285 44 I C 0.200 176.388 176.117 0.118 0.000 1.080 44 I CA -0.386 60.932 61.300 0.030 0.000 1.404 44 I CB 0.165 38.136 38.000 -0.048 0.000 1.403 44 I HN 0.512 nan 8.210 nan 0.000 0.539 45 L N 8.030 129.371 121.223 0.197 0.000 2.406 45 L HA 0.453 4.793 4.340 -0.000 0.000 0.270 45 L C -0.819 176.175 176.870 0.207 0.000 0.982 45 L CA -0.667 54.272 54.840 0.165 0.000 0.843 45 L CB 1.478 43.574 42.059 0.062 0.000 1.225 45 L HN 0.457 nan 8.230 nan 0.000 0.412 46 L N 5.548 126.850 121.223 0.131 0.000 2.485 46 L HA 0.232 4.572 4.340 -0.000 0.000 0.279 46 L C 0.151 176.916 176.870 -0.174 0.000 1.124 46 L CA 0.550 55.199 54.840 -0.318 0.000 0.888 46 L CB 0.341 42.225 42.059 -0.293 0.000 1.217 46 L HN 0.834 nan 8.230 nan 0.000 0.464 47 L N 5.399 126.520 121.223 -0.171 0.000 2.034 47 L HA 0.170 4.509 4.340 -0.000 0.000 0.203 47 L C 0.794 177.639 176.870 -0.042 0.000 1.074 47 L CA 1.037 55.777 54.840 -0.166 0.000 0.748 47 L CB -0.332 41.554 42.059 -0.289 0.000 0.905 47 L HN 0.496 nan 8.230 nan 0.000 0.439 48 I N -1.972 118.630 120.570 0.053 0.000 2.892 48 I HA 0.333 4.503 4.170 -0.000 0.000 0.306 48 I C -1.393 174.830 176.117 0.177 0.000 1.078 48 I CA -1.034 60.326 61.300 0.100 0.000 1.032 48 I CB 2.659 40.735 38.000 0.126 0.000 1.229 48 I HN 0.008 nan 8.210 nan 0.000 0.435 49 Y N 2.057 122.373 120.300 0.025 0.000 2.571 49 Y HA 0.595 5.145 4.550 -0.000 0.000 0.341 49 Y C -0.191 175.573 175.900 -0.226 0.000 1.076 49 Y CA -1.629 56.489 58.100 0.030 0.000 1.029 49 Y CB 1.383 39.945 38.460 0.170 0.000 1.308 49 Y HN 0.569 nan 8.280 nan 0.000 0.461 50 M N 3.292 122.593 119.600 -0.499 0.000 2.427 50 M HA -0.275 4.205 4.480 -0.000 0.000 0.204 50 M C -0.351 175.575 176.300 -0.623 0.000 0.413 50 M CA 1.470 56.103 55.300 -1.113 0.000 0.507 50 M CB -1.318 30.712 32.600 -0.951 0.000 1.823 50 M HN 0.992 nan 8.290 nan 0.000 0.859 51 D N -0.364 119.890 120.400 -0.243 0.000 3.006 51 D HA -0.231 4.409 4.640 -0.000 0.000 0.208 51 D C 0.618 176.922 176.300 0.006 0.000 1.116 51 D CA 2.294 56.315 54.000 0.036 0.000 0.998 51 D CB -0.897 40.054 40.800 0.251 0.000 1.124 51 D HN 0.981 nan 8.370 nan 0.000 0.413 52 N N -1.910 116.715 118.700 -0.125 0.000 2.032 52 N HA -0.101 4.639 4.740 -0.000 0.000 0.240 52 N C -0.887 174.493 175.510 -0.217 0.000 1.470 52 N CA -0.069 52.915 53.050 -0.111 0.000 1.093 52 N CB -0.121 38.336 38.487 -0.050 0.000 1.157 52 N HN 0.007 nan 8.380 nan 0.000 0.691 53 K N 1.234 121.361 120.400 -0.455 0.000 2.234 53 K HA 0.317 4.636 4.320 -0.000 0.000 0.277 53 K C -0.341 175.892 176.600 -0.612 0.000 1.038 53 K CA -0.547 55.372 56.287 -0.612 0.000 0.888 53 K CB 2.014 33.931 32.500 -0.973 0.000 1.091 53 K HN 0.143 nan 8.250 nan 0.000 0.467 54 R N 4.954 125.319 120.500 -0.225 0.000 2.229 54 R HA 0.234 4.574 4.340 -0.000 0.000 0.328 54 R C -2.166 174.198 176.300 0.106 0.000 1.009 54 R CA -1.601 54.480 56.100 -0.033 0.000 0.864 54 R CB 0.603 30.916 30.300 0.022 0.000 1.085 54 R HN 0.416 nan 8.270 nan 0.000 0.453 55 P HA -0.053 nan 4.420 nan 0.000 0.271 55 P C -0.539 176.834 177.300 0.123 0.000 1.233 55 P CA -0.211 63.032 63.100 0.238 0.000 0.789 55 P CB 0.836 32.643 31.700 0.177 0.000 0.951 56 S N -0.402 115.353 115.700 0.093 0.000 2.580 56 S HA 0.434 4.904 4.470 -0.000 0.000 0.274 56 S C 1.231 175.865 174.600 0.056 0.000 1.329 56 S CA 0.646 58.886 58.200 0.065 0.000 1.036 56 S CB -0.809 62.421 63.200 0.050 0.000 0.919 56 S HN 0.944 nan 8.310 nan 0.000 0.515 57 G N 3.010 111.842 108.800 0.054 0.000 2.157 57 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.248 57 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.248 57 G C -0.004 174.935 174.900 0.066 0.000 0.979 57 G CA 0.167 45.297 45.100 0.051 0.000 0.650 57 G HN 0.720 nan 8.290 nan 0.000 0.529 58 I N 1.446 122.065 120.570 0.081 0.000 2.378 58 I HA 0.282 4.452 4.170 -0.000 0.000 0.291 58 I C -1.885 174.329 176.117 0.162 0.000 0.992 58 I CA -2.204 59.164 61.300 0.115 0.000 1.154 58 I CB 1.779 39.833 38.000 0.091 0.000 1.315 58 I HN -0.172 nan 8.210 nan 0.000 0.448 59 P HA -0.133 nan 4.420 nan 0.000 0.263 59 P C 0.565 177.963 177.300 0.163 0.000 1.162 59 P CA 0.363 63.575 63.100 0.186 0.000 0.758 59 P CB 0.401 32.236 31.700 0.225 0.000 0.773 60 E N 4.260 124.498 120.200 0.064 0.000 2.511 60 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 60 E C 1.178 177.767 176.600 -0.019 0.000 1.066 60 E CA 0.125 56.547 56.400 0.036 0.000 0.871 60 E CB -0.090 29.619 29.700 0.014 0.000 0.863 60 E HN 0.450 nan 8.360 nan 0.000 0.520 61 R N 0.102 120.543 120.500 -0.098 0.000 2.313 61 R HA 0.065 4.405 4.340 -0.000 0.000 0.199 61 R C -0.339 175.774 176.300 -0.311 0.000 0.958 61 R CA -0.080 55.886 56.100 -0.223 0.000 1.047 61 R CB -0.216 29.894 30.300 -0.316 0.000 0.955 61 R HN -0.022 nan 8.270 nan 0.000 0.481 62 F N 2.759 122.678 119.950 -0.052 0.000 2.377 62 F HA 0.262 4.789 4.527 -0.000 0.000 0.360 62 F C 0.208 175.954 175.800 -0.089 0.000 1.147 62 F CA -0.438 57.517 58.000 -0.076 0.000 1.170 62 F CB 0.971 39.952 39.000 -0.033 0.000 1.339 62 F HN 0.013 nan 8.300 nan 0.000 0.552 63 S N 0.990 116.705 115.700 0.024 0.000 2.730 63 S HA 0.875 5.345 4.470 -0.000 0.000 0.284 63 S C 0.244 174.810 174.600 -0.058 0.000 1.153 63 S CA -0.790 57.397 58.200 -0.022 0.000 0.995 63 S CB 1.812 64.979 63.200 -0.056 0.000 1.058 63 S HN 0.685 nan 8.310 nan 0.000 0.552 64 G N 1.117 109.881 108.800 -0.060 0.000 3.025 64 G HA2 0.484 4.444 3.960 -0.000 0.000 0.305 64 G HA3 0.484 4.444 3.960 -0.000 0.000 0.305 64 G C -0.370 174.522 174.900 -0.014 0.000 1.568 64 G CA -0.622 44.439 45.100 -0.065 0.000 0.916 64 G HN 0.764 nan 8.290 nan 0.000 0.502 65 S N 0.126 115.813 115.700 -0.021 0.000 2.713 65 S HA 0.877 5.347 4.470 -0.000 0.000 0.277 65 S C 0.024 174.663 174.600 0.064 0.000 1.168 65 S CA -0.658 57.550 58.200 0.013 0.000 0.994 65 S CB 2.348 65.545 63.200 -0.006 0.000 1.054 65 S HN 0.996 nan 8.310 nan 0.000 0.555 66 T N 0.357 114.953 114.554 0.070 0.000 4.111 66 T HA 0.401 4.751 4.350 -0.000 0.000 0.346 66 T C -1.342 173.399 174.700 0.069 0.000 0.893 66 T CA -0.403 61.756 62.100 0.099 0.000 1.011 66 T CB 0.441 69.388 68.868 0.132 0.000 1.094 66 T HN 0.597 nan 8.240 nan 0.000 0.467 67 S N 2.964 118.700 115.700 0.061 0.000 2.549 67 S HA 0.751 5.221 4.470 -0.000 0.000 0.297 67 S C 1.398 176.025 174.600 0.045 0.000 1.115 67 S CA 0.238 58.464 58.200 0.044 0.000 1.059 67 S CB 1.309 64.529 63.200 0.032 0.000 1.046 67 S HN 1.379 nan 8.310 nan 0.000 0.506 68 G N 2.617 111.438 108.800 0.034 0.000 2.686 68 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.359 68 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.359 68 G C 1.076 176.001 174.900 0.042 0.000 1.222 68 G CA 1.531 46.650 45.100 0.031 0.000 0.956 68 G HN 1.220 nan 8.290 nan 0.000 0.565 69 T N -2.025 112.558 114.554 0.048 0.000 3.235 69 T HA 0.501 4.850 4.350 -0.000 0.000 0.251 69 T C 0.440 175.183 174.700 0.072 0.000 1.060 69 T CA 1.237 63.374 62.100 0.061 0.000 0.949 69 T CB -0.009 68.895 68.868 0.060 0.000 1.020 69 T HN 0.707 nan 8.240 nan 0.000 0.564 70 T N 1.964 116.563 114.554 0.076 0.000 3.031 70 T HA 0.700 5.050 4.350 -0.000 0.000 0.305 70 T C -0.525 174.250 174.700 0.125 0.000 0.985 70 T CA -0.636 61.524 62.100 0.099 0.000 1.008 70 T CB 1.409 70.326 68.868 0.083 0.000 1.005 70 T HN 0.447 nan 8.240 nan 0.000 0.444 71 A N 3.005 125.938 122.820 0.189 0.000 2.303 71 A HA 0.874 5.193 4.320 -0.000 0.000 0.317 71 A C 0.144 177.927 177.584 0.333 0.000 1.149 71 A CA -0.557 51.633 52.037 0.255 0.000 0.822 71 A CB 0.636 19.829 19.000 0.321 0.000 1.131 71 A HN 0.703 nan 8.150 nan 0.000 0.493 72 T N 1.316 115.984 114.554 0.190 0.000 2.900 72 T HA 0.537 4.887 4.350 -0.000 0.000 0.295 72 T C -0.880 173.616 174.700 -0.339 0.000 1.044 72 T CA -0.364 61.724 62.100 -0.019 0.000 0.995 72 T CB 1.395 70.233 68.868 -0.050 0.000 1.072 72 T HN 0.710 nan 8.240 nan 0.000 0.473 73 L N 1.914 122.666 121.223 -0.786 0.000 2.307 73 L HA 0.741 5.081 4.340 -0.000 0.000 0.284 73 L C -0.672 175.918 176.870 -0.467 0.000 1.023 73 L CA 0.106 54.413 54.840 -0.889 0.000 0.810 73 L CB 1.675 42.839 42.059 -1.491 0.000 1.231 73 L HN 0.667 nan 8.230 nan 0.000 0.423 74 T N 6.606 120.987 114.554 -0.288 0.000 2.864 74 T HA 0.492 4.842 4.350 -0.000 0.000 0.310 74 T C -0.056 174.510 174.700 -0.224 0.000 1.040 74 T CA -0.153 61.815 62.100 -0.220 0.000 0.977 74 T CB 0.373 69.145 68.868 -0.159 0.000 0.976 74 T HN 0.423 nan 8.240 nan 0.000 0.459 75 I N 3.438 123.843 120.570 -0.274 0.000 2.294 75 I HA 0.159 4.329 4.170 -0.000 0.000 0.295 75 I C 0.504 176.448 176.117 -0.289 0.000 1.098 75 I CA -0.333 60.732 61.300 -0.391 0.000 1.277 75 I CB 0.302 38.065 38.000 -0.396 0.000 1.434 75 I HN 0.511 nan 8.210 nan 0.000 0.498 76 S N 4.765 120.297 115.700 -0.280 0.000 2.499 76 S HA 0.370 4.840 4.470 -0.000 0.000 0.275 76 S C 1.048 175.539 174.600 -0.181 0.000 1.257 76 S CA -0.187 57.900 58.200 -0.188 0.000 1.050 76 S CB 1.243 64.353 63.200 -0.150 0.000 0.937 76 S HN 1.034 nan 8.310 nan 0.000 0.490 77 G N 2.148 110.869 108.800 -0.131 0.000 2.272 77 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.280 77 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.280 77 G C 0.275 175.105 174.900 -0.117 0.000 1.067 77 G CA -0.288 44.749 45.100 -0.105 0.000 0.902 77 G HN 1.406 nan 8.290 nan 0.000 0.500 78 A N -0.860 121.884 122.820 -0.127 0.000 2.616 78 A HA 0.341 4.661 4.320 -0.000 0.000 0.242 78 A C 0.689 178.233 177.584 -0.067 0.000 0.987 78 A CA 1.648 53.616 52.037 -0.114 0.000 0.800 78 A CB 0.232 19.184 19.000 -0.079 0.000 0.883 78 A HN 0.977 nan 8.150 nan 0.000 0.496 79 Q N 2.331 122.098 119.800 -0.054 0.000 2.306 79 Q HA 0.525 4.864 4.340 -0.000 0.000 0.269 79 Q C -1.598 174.410 176.000 0.013 0.000 1.053 79 Q CA -1.571 54.221 55.803 -0.018 0.000 0.879 79 Q CB 1.377 30.104 28.738 -0.017 0.000 1.344 79 Q HN 0.437 nan 8.270 nan 0.000 0.464 80 P HA -0.142 nan 4.420 nan 0.000 0.216 80 P C -0.340 176.974 177.300 0.025 0.000 1.153 80 P CA 1.229 64.338 63.100 0.016 0.000 0.844 80 P CB 0.168 31.864 31.700 -0.006 0.000 0.787 81 E N -0.295 119.921 120.200 0.027 0.000 2.482 81 E HA -0.070 4.279 4.350 -0.000 0.000 0.200 81 E C 0.501 177.155 176.600 0.091 0.000 1.147 81 E CA 0.456 56.881 56.400 0.041 0.000 0.912 81 E CB -0.817 28.905 29.700 0.037 0.000 0.938 81 E HN 0.193 nan 8.360 nan 0.000 0.519 82 D N 0.830 121.299 120.400 0.115 0.000 2.398 82 D HA -0.018 4.622 4.640 -0.000 0.000 0.210 82 D C -0.206 176.246 176.300 0.253 0.000 1.094 82 D CA 0.047 54.177 54.000 0.217 0.000 0.839 82 D CB 0.219 41.132 40.800 0.189 0.000 0.963 82 D HN 0.275 nan 8.370 nan 0.000 0.506 83 E N 1.108 121.400 120.200 0.154 0.000 2.081 83 E HA 0.374 4.724 4.350 -0.000 0.000 0.270 83 E C -0.592 176.068 176.600 0.099 0.000 1.180 83 E CA -0.182 56.307 56.400 0.147 0.000 0.926 83 E CB 0.281 30.036 29.700 0.092 0.000 1.035 83 E HN 0.113 nan 8.360 nan 0.000 0.418 84 A N 3.066 125.941 122.820 0.091 0.000 2.493 84 A HA 0.714 5.034 4.320 -0.000 0.000 0.300 84 A C -1.325 176.120 177.584 -0.232 0.000 1.152 84 A CA -0.214 51.769 52.037 -0.091 0.000 0.643 84 A CB 0.621 19.515 19.000 -0.176 0.000 1.316 84 A HN 0.585 nan 8.150 nan 0.000 0.469 85 A N -0.766 121.871 122.820 -0.305 0.000 2.340 85 A HA 0.679 4.999 4.320 -0.000 0.000 0.268 85 A C -1.324 175.865 177.584 -0.657 0.000 1.100 85 A CA 0.084 51.914 52.037 -0.345 0.000 0.803 85 A CB -0.035 18.847 19.000 -0.195 0.000 1.043 85 A HN 0.985 nan 8.150 nan 0.000 0.488 86 Y N 0.029 120.189 120.300 -0.233 0.000 2.346 86 Y HA 0.504 5.054 4.550 -0.000 0.000 0.332 86 Y C -1.169 174.652 175.900 -0.131 0.000 0.985 86 Y CA -0.141 57.959 58.100 -0.001 0.000 1.112 86 Y CB 1.753 40.306 38.460 0.155 0.000 1.170 86 Y HN 0.600 nan 8.280 nan 0.000 0.447 87 Y N 1.962 122.504 120.300 0.404 0.000 2.376 87 Y HA 0.560 5.110 4.550 -0.000 0.000 0.340 87 Y C 0.070 176.080 175.900 0.183 0.000 0.965 87 Y CA -1.416 56.840 58.100 0.260 0.000 1.078 87 Y CB 1.421 39.930 38.460 0.081 0.000 1.193 87 Y HN 0.719 nan 8.280 nan 0.000 0.452 88 c N 3.341 121.928 118.600 -0.021 0.000 2.358 88 c HA 0.879 5.449 4.570 -0.000 0.000 0.342 88 c C -0.676 173.391 174.090 -0.037 0.000 1.234 88 c CA -0.916 55.025 56.329 -0.647 0.000 1.969 88 c CB 0.418 42.143 42.510 -1.308 0.000 2.346 88 c HN 0.807 nan 8.230 nan 0.000 0.525 89 L N 2.818 124.051 121.223 0.017 0.000 2.354 89 L HA 0.889 5.229 4.340 -0.000 0.000 0.269 89 L C -0.095 176.846 176.870 0.117 0.000 1.005 89 L CA 0.383 55.302 54.840 0.133 0.000 0.819 89 L CB 1.791 44.055 42.059 0.341 0.000 1.311 89 L HN 1.122 nan 8.230 nan 0.000 0.423 90 S N 0.754 116.499 115.700 0.075 0.000 2.661 90 S HA 0.887 5.357 4.470 -0.000 0.000 0.268 90 S C -1.488 173.208 174.600 0.160 0.000 1.162 90 S CA -0.018 58.267 58.200 0.143 0.000 0.817 90 S CB 1.232 64.504 63.200 0.120 0.000 1.141 90 S HN 1.016 nan 8.310 nan 0.000 0.477 91 S N 0.706 116.525 115.700 0.199 0.000 2.667 91 S HA 0.961 5.431 4.470 -0.000 0.000 0.292 91 S C -1.454 173.292 174.600 0.243 0.000 1.126 91 S CA -0.676 57.653 58.200 0.215 0.000 0.881 91 S CB 1.644 64.922 63.200 0.130 0.000 1.132 91 S HN 1.346 nan 8.310 nan 0.000 0.492 92 Y N -2.174 118.074 120.300 -0.086 0.000 2.713 92 Y HA 0.768 5.318 4.550 -0.000 0.000 0.335 92 Y C -0.239 175.558 175.900 -0.173 0.000 1.222 92 Y CA -0.517 57.431 58.100 -0.254 0.000 1.061 92 Y CB 0.448 38.541 38.460 -0.611 0.000 1.314 92 Y HN 1.865 nan 8.280 nan 0.000 0.453 93 G N 1.318 109.883 108.800 -0.391 0.000 2.758 93 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 93 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 93 G C -0.463 174.288 174.900 -0.248 0.000 1.389 93 G CA -0.258 44.593 45.100 -0.414 0.000 0.845 93 G HN 0.992 nan 8.290 nan 0.000 0.572 94 D N 1.157 121.449 120.400 -0.180 0.000 2.387 94 D HA 0.175 4.815 4.640 -0.000 0.000 0.257 94 D C 0.470 176.698 176.300 -0.121 0.000 1.198 94 D CA 1.738 55.665 54.000 -0.121 0.000 0.945 94 D CB -0.205 40.541 40.800 -0.090 0.000 0.907 94 D HN 0.560 nan 8.370 nan 0.000 0.518 95 D N -1.207 119.056 120.400 -0.228 0.000 2.820 95 D HA 0.116 4.756 4.640 -0.000 0.000 0.244 95 D C -0.686 175.681 176.300 0.112 0.000 1.106 95 D CA -0.580 53.348 54.000 -0.120 0.000 0.741 95 D CB 1.242 41.857 40.800 -0.308 0.000 2.042 95 D HN -0.170 nan 8.370 nan 0.000 0.459 96 L N 1.225 122.491 121.223 0.072 0.000 2.439 96 L HA 0.799 5.139 4.340 -0.000 0.000 0.261 96 L C -0.294 176.580 176.870 0.007 0.000 1.153 96 L CA -0.739 54.105 54.840 0.007 0.000 0.808 96 L CB 1.195 43.172 42.059 -0.136 0.000 1.126 96 L HN 0.271 nan 8.230 nan 0.000 0.460 97 V N 1.987 121.821 119.914 -0.133 0.000 2.924 97 V HA 0.428 4.548 4.120 -0.000 0.000 0.300 97 V C -1.295 174.640 176.094 -0.265 0.000 1.227 97 V CA -0.445 61.768 62.300 -0.146 0.000 0.954 97 V CB 2.040 33.857 31.823 -0.010 0.000 1.055 97 V HN 0.446 nan 8.190 nan 0.000 0.429 98 F N 3.895 123.850 119.950 0.008 0.000 2.403 98 F HA 0.842 5.369 4.527 -0.000 0.000 0.326 98 F C 1.244 177.050 175.800 0.011 0.000 1.081 98 F CA 0.597 58.604 58.000 0.010 0.000 1.041 98 F CB 1.702 40.685 39.000 -0.027 0.000 1.234 98 F HN 0.680 nan 8.300 nan 0.000 0.503 99 G N -0.287 108.667 108.800 0.257 0.000 2.514 99 G HA2 0.183 4.143 3.960 -0.000 0.000 0.245 99 G HA3 0.183 4.143 3.960 -0.000 0.000 0.245 99 G C 0.322 175.343 174.900 0.201 0.000 1.488 99 G CA -0.311 44.873 45.100 0.140 0.000 1.063 99 G HN 0.540 nan 8.290 nan 0.000 0.557 100 S N -0.590 115.202 115.700 0.153 0.000 2.568 100 S HA 0.451 4.921 4.470 -0.000 0.000 0.232 100 S C 0.767 175.461 174.600 0.157 0.000 0.975 100 S CA 0.842 59.136 58.200 0.156 0.000 0.949 100 S CB -0.733 62.520 63.200 0.087 0.000 0.829 100 S HN 1.759 nan 8.310 nan 0.000 0.479 101 G N 0.924 109.792 108.800 0.113 0.000 2.750 101 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.686 101 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.686 101 G C -0.528 174.302 174.900 -0.117 0.000 1.395 101 G CA -0.424 44.490 45.100 -0.310 0.000 0.918 101 G HN 0.301 nan 8.290 nan 0.000 0.594 102 T N 2.522 117.022 114.554 -0.091 0.000 2.847 102 T HA 0.486 4.836 4.350 -0.000 0.000 0.291 102 T C -0.075 174.669 174.700 0.074 0.000 0.998 102 T CA -0.441 61.689 62.100 0.050 0.000 0.967 102 T CB 1.658 70.610 68.868 0.141 0.000 0.954 102 T HN 0.637 nan 8.240 nan 0.000 0.441 103 Q N 3.470 123.303 119.800 0.055 0.000 2.389 103 Q HA 0.414 4.754 4.340 -0.000 0.000 0.244 103 Q C -0.679 175.389 176.000 0.114 0.000 1.056 103 Q CA -0.437 55.412 55.803 0.076 0.000 0.908 103 Q CB 0.127 28.898 28.738 0.055 0.000 1.273 103 Q HN 0.730 nan 8.270 nan 0.000 0.471 104 L N 2.486 123.814 121.223 0.176 0.000 2.309 104 L HA 0.730 5.070 4.340 -0.000 0.000 0.282 104 L C -0.485 176.477 176.870 0.153 0.000 1.036 104 L CA -0.174 54.760 54.840 0.155 0.000 0.806 104 L CB 1.565 43.724 42.059 0.165 0.000 1.220 104 L HN 0.544 nan 8.230 nan 0.000 0.429 105 T N 3.146 117.776 114.554 0.126 0.000 2.688 105 T HA 0.699 5.049 4.350 -0.000 0.000 0.249 105 T C -0.605 174.174 174.700 0.131 0.000 0.944 105 T CA -0.885 61.302 62.100 0.145 0.000 1.058 105 T CB 1.015 69.982 68.868 0.166 0.000 1.673 105 T HN 0.558 nan 8.240 nan 0.000 0.565 106 L N 0.051 121.386 121.223 0.186 0.000 2.526 106 L HA 0.547 4.886 4.340 -0.000 0.000 0.263 106 L C 0.620 177.632 176.870 0.237 0.000 0.943 106 L CA -1.004 53.990 54.840 0.257 0.000 0.859 106 L CB 2.562 44.690 42.059 0.114 0.000 1.313 106 L HN 0.440 nan 8.230 nan 0.000 0.406 107 R N 1.641 122.379 120.500 0.397 0.000 2.072 107 R HA 0.395 4.735 4.340 -0.000 0.000 0.214 107 R C 1.210 177.631 176.300 0.202 0.000 1.168 107 R CA 1.027 57.296 56.100 0.282 0.000 1.020 107 R CB 0.309 30.798 30.300 0.315 0.000 0.914 107 R HN 1.038 nan 8.270 nan 0.000 0.449 108 G N 0.372 109.304 108.800 0.219 0.000 2.481 108 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.200 108 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.200 108 G C -1.882 173.076 174.900 0.097 0.000 1.012 108 G CA -0.384 44.762 45.100 0.076 0.000 0.676 108 G HN 0.268 nan 8.290 nan 0.000 0.488 109 P HA 0.252 nan 4.420 nan 0.000 0.248 109 P C 0.163 177.568 177.300 0.177 0.000 1.550 109 P CA 0.266 63.458 63.100 0.153 0.000 1.252 109 P CB -0.969 30.820 31.700 0.149 0.000 1.869 110 K N 0.337 120.799 120.400 0.103 0.000 2.513 110 K HA 0.128 4.448 4.320 -0.000 0.000 0.275 110 K C 0.243 176.915 176.600 0.121 0.000 1.025 110 K CA 0.156 56.501 56.287 0.096 0.000 1.125 110 K CB -0.171 32.368 32.500 0.064 0.000 0.843 110 K HN 0.107 nan 8.250 nan 0.000 0.486 111 S N 1.661 117.451 115.700 0.150 0.000 2.536 111 S HA 0.415 4.885 4.470 -0.000 0.000 0.287 111 S C -1.054 173.513 174.600 -0.054 0.000 1.101 111 S CA -0.776 57.483 58.200 0.098 0.000 0.950 111 S CB 1.763 65.069 63.200 0.176 0.000 1.056 111 S HN 0.583 nan 8.310 nan 0.000 0.481 112 S N 3.557 119.210 115.700 -0.079 0.000 2.638 112 S HA 0.679 5.148 4.470 -0.000 0.000 0.298 112 S C -2.429 172.128 174.600 -0.072 0.000 1.111 112 S CA -1.172 56.905 58.200 -0.206 0.000 1.027 112 S CB 1.381 64.524 63.200 -0.095 0.000 1.064 112 S HN 0.624 nan 8.310 nan 0.000 0.525 113 P HA 0.238 nan 4.420 nan 0.000 0.274 113 P C -1.296 176.038 177.300 0.057 0.000 1.260 113 P CA -0.342 62.802 63.100 0.073 0.000 0.793 113 P CB 0.404 31.998 31.700 -0.177 0.000 1.048 114 K N 0.228 120.685 120.400 0.096 0.000 2.895 114 K HA 0.298 4.617 4.320 -0.000 0.000 0.191 114 K C -0.578 176.027 176.600 0.008 0.000 1.117 114 K CA -0.567 55.742 56.287 0.036 0.000 0.988 114 K CB 0.911 33.439 32.500 0.047 0.000 1.181 114 K HN 0.119 nan 8.250 nan 0.000 0.598 115 V N 0.960 120.849 119.914 -0.043 0.000 3.178 115 V HA 0.078 4.198 4.120 -0.000 0.000 0.306 115 V C 0.525 176.544 176.094 -0.126 0.000 1.107 115 V CA 0.281 62.527 62.300 -0.090 0.000 1.195 115 V CB 0.999 32.745 31.823 -0.128 0.000 0.993 115 V HN 0.629 nan 8.190 nan 0.000 0.493 116 T N 1.856 116.297 114.554 -0.189 0.000 4.054 116 T HA 0.334 4.684 4.350 -0.000 0.000 0.353 116 T C -0.597 173.818 174.700 -0.475 0.000 0.979 116 T CA -0.496 61.408 62.100 -0.327 0.000 1.047 116 T CB 1.090 69.760 68.868 -0.329 0.000 1.121 116 T HN 0.551 nan 8.240 nan 0.000 0.469 117 V N 1.855 121.494 119.914 -0.458 0.000 3.170 117 V HA 0.777 4.897 4.120 -0.000 0.000 0.309 117 V C -0.660 175.095 176.094 -0.564 0.000 1.071 117 V CA -0.729 61.354 62.300 -0.362 0.000 1.063 117 V CB 0.740 32.458 31.823 -0.175 0.000 1.123 117 V HN 0.761 nan 8.190 nan 0.000 0.464 118 F N 1.785 121.729 119.950 -0.011 0.000 2.831 118 F HA 0.489 5.016 4.527 -0.000 0.000 0.346 118 F C -2.369 173.397 175.800 -0.057 0.000 1.224 118 F CA -2.141 55.844 58.000 -0.025 0.000 1.048 118 F CB 1.708 40.687 39.000 -0.036 0.000 1.339 118 F HN 0.336 nan 8.300 nan 0.000 0.514 119 P HA 0.157 nan 4.420 nan 0.000 0.270 119 P C -2.649 174.529 177.300 -0.203 0.000 1.223 119 P CA -1.170 61.870 63.100 -0.100 0.000 0.785 119 P CB -0.004 31.733 31.700 0.062 0.000 0.923 120 P HA 0.018 nan 4.420 nan 0.000 0.264 120 P C 0.436 177.612 177.300 -0.206 0.000 1.193 120 P CA 0.265 63.111 63.100 -0.424 0.000 0.763 120 P CB 0.115 31.354 31.700 -0.770 0.000 0.810 121 S N 4.889 120.518 115.700 -0.117 0.000 2.569 121 S HA 0.081 4.551 4.470 -0.000 0.000 0.274 121 S C -1.330 173.257 174.600 -0.020 0.000 1.353 121 S CA -0.718 57.451 58.200 -0.052 0.000 1.023 121 S CB -0.156 63.014 63.200 -0.049 0.000 0.876 121 S HN 0.249 nan 8.310 nan 0.000 0.540 122 P HA -0.068 nan 4.420 nan 0.000 0.216 122 P C 1.245 178.561 177.300 0.027 0.000 1.153 122 P CA 1.018 64.142 63.100 0.040 0.000 0.844 122 P CB -0.044 31.682 31.700 0.044 0.000 0.787 123 E N 0.147 120.352 120.200 0.009 0.000 2.152 123 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 123 E C 1.883 178.483 176.600 -0.001 0.000 0.983 123 E CA 0.811 57.214 56.400 0.005 0.000 0.818 123 E CB -0.947 28.751 29.700 -0.002 0.000 0.758 123 E HN 0.333 nan 8.360 nan 0.000 0.467 124 E N 1.142 121.333 120.200 -0.015 0.000 2.051 124 E HA -0.106 4.244 4.350 -0.000 0.000 0.192 124 E C 2.341 178.932 176.600 -0.015 0.000 0.991 124 E CA 0.726 57.110 56.400 -0.027 0.000 0.799 124 E CB -0.068 29.599 29.700 -0.056 0.000 0.748 124 E HN 0.271 nan 8.360 nan 0.000 0.449 125 L N 0.343 121.565 121.223 -0.001 0.000 2.191 125 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 125 L C 2.741 179.639 176.870 0.046 0.000 1.103 125 L CA 0.731 55.596 54.840 0.041 0.000 0.769 125 L CB -0.384 41.737 42.059 0.103 0.000 0.908 125 L HN 0.037 nan 8.230 nan 0.000 0.438 126 R N 0.169 120.688 120.500 0.032 0.000 2.083 126 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 126 R C 2.271 178.584 176.300 0.021 0.000 1.137 126 R CA 2.099 58.216 56.100 0.028 0.000 0.951 126 R CB -0.560 29.751 30.300 0.018 0.000 0.851 126 R HN 0.509 nan 8.270 nan 0.000 0.434 127 T N -1.820 112.741 114.554 0.012 0.000 3.163 127 T HA -0.038 4.312 4.350 -0.000 0.000 0.260 127 T C 0.561 175.269 174.700 0.013 0.000 1.156 127 T CA 0.614 62.719 62.100 0.007 0.000 1.072 127 T CB -0.189 68.677 68.868 -0.004 0.000 0.937 127 T HN 0.257 nan 8.240 nan 0.000 0.528 128 N N 0.415 119.131 118.700 0.026 0.000 2.776 128 N HA -0.114 4.626 4.740 -0.000 0.000 0.249 128 N C -1.308 174.221 175.510 0.032 0.000 1.111 128 N CA 0.576 53.651 53.050 0.041 0.000 0.711 128 N CB -0.866 37.643 38.487 0.037 0.000 1.065 128 N HN 0.388 nan 8.380 nan 0.000 0.556 129 K N -0.005 120.400 120.400 0.009 0.000 2.378 129 K HA 0.788 5.108 4.320 -0.000 0.000 0.252 129 K C -0.537 176.026 176.600 -0.061 0.000 0.931 129 K CA -0.488 55.788 56.287 -0.017 0.000 0.794 129 K CB 1.726 34.209 32.500 -0.029 0.000 1.181 129 K HN 0.153 nan 8.250 nan 0.000 0.425 130 A N 2.268 125.034 122.820 -0.090 0.000 2.978 130 A HA 0.354 4.674 4.320 -0.000 0.000 0.341 130 A C -0.474 176.983 177.584 -0.213 0.000 1.105 130 A CA -0.636 51.262 52.037 -0.232 0.000 0.819 130 A CB -0.206 18.613 19.000 -0.300 0.000 1.080 130 A HN 0.530 nan 8.150 nan 0.000 0.476 131 T N 1.471 115.933 114.554 -0.153 0.000 2.794 131 T HA 0.462 4.812 4.350 -0.000 0.000 0.296 131 T C -0.206 174.448 174.700 -0.077 0.000 0.949 131 T CA -0.023 62.032 62.100 -0.076 0.000 1.101 131 T CB 0.698 69.574 68.868 0.013 0.000 0.905 131 T HN 0.254 nan 8.240 nan 0.000 0.516 132 L N 4.415 125.607 121.223 -0.053 0.000 2.272 132 L HA 0.315 4.655 4.340 -0.000 0.000 0.284 132 L C -0.072 176.906 176.870 0.179 0.000 1.045 132 L CA -0.528 54.332 54.840 0.034 0.000 0.842 132 L CB 0.990 43.102 42.059 0.089 0.000 1.224 132 L HN 0.536 nan 8.230 nan 0.000 0.430 133 V N 0.513 120.503 119.914 0.128 0.000 2.427 133 V HA 0.216 4.336 4.120 -0.000 0.000 0.268 133 V C 0.275 176.442 176.094 0.120 0.000 1.046 133 V CA -0.637 61.663 62.300 0.000 0.000 0.970 133 V CB 0.988 32.788 31.823 -0.038 0.000 1.001 133 V HN 0.858 nan 8.190 nan 0.000 0.476 134 c N 7.996 126.634 118.600 0.063 0.000 2.271 134 c HA 0.679 5.248 4.570 -0.000 0.000 0.323 134 c C -0.241 173.814 174.090 -0.059 0.000 1.245 134 c CA -0.607 55.696 56.329 -0.043 0.000 1.548 134 c CB -0.899 41.479 42.510 -0.220 0.000 2.214 134 c HN 0.911 nan 8.230 nan 0.000 0.477 135 L N 6.664 127.862 121.223 -0.042 0.000 2.296 135 L HA 0.661 5.001 4.340 -0.000 0.000 0.286 135 L C 0.022 176.893 176.870 0.002 0.000 1.023 135 L CA -0.505 54.343 54.840 0.014 0.000 0.812 135 L CB 1.425 43.541 42.059 0.093 0.000 1.223 135 L HN 0.511 nan 8.230 nan 0.000 0.421 136 V N 4.191 124.146 119.914 0.067 0.000 2.378 136 V HA 0.471 4.591 4.120 -0.000 0.000 0.288 136 V C -0.794 175.513 176.094 0.355 0.000 1.016 136 V CA -0.120 62.243 62.300 0.105 0.000 0.840 136 V CB 1.427 33.244 31.823 -0.011 0.000 0.994 136 V HN 0.946 nan 8.190 nan 0.000 0.431 137 N N 4.031 122.906 118.700 0.291 0.000 2.328 137 N HA 0.355 5.095 4.740 -0.000 0.000 0.299 137 N C -1.147 174.492 175.510 0.216 0.000 1.179 137 N CA -0.507 52.690 53.050 0.243 0.000 0.793 137 N CB 1.611 40.155 38.487 0.094 0.000 1.366 137 N HN 0.838 nan 8.380 nan 0.000 0.493 138 D N 1.170 121.542 120.400 -0.047 0.000 3.357 138 D HA -0.177 4.463 4.640 -0.000 0.000 0.238 138 D C -1.399 174.942 176.300 0.068 0.000 1.126 138 D CA 1.092 55.044 54.000 -0.080 0.000 0.984 138 D CB -0.880 39.913 40.800 -0.012 0.000 0.925 138 D HN 0.395 nan 8.370 nan 0.000 0.414 139 F N -0.351 119.663 119.950 0.106 0.000 2.726 139 F HA 0.813 5.340 4.527 -0.000 0.000 0.324 139 F C -1.062 174.994 175.800 0.426 0.000 1.140 139 F CA -1.274 56.786 58.000 0.099 0.000 0.964 139 F CB 1.306 40.286 39.000 -0.032 0.000 1.399 139 F HN -0.039 nan 8.300 nan 0.000 0.491 140 Y N 1.457 122.034 120.300 0.462 0.000 2.393 140 Y HA 0.396 4.946 4.550 -0.000 0.000 0.320 140 Y C -2.863 173.345 175.900 0.514 0.000 1.241 140 Y CA -2.342 56.078 58.100 0.534 0.000 1.122 140 Y CB 2.167 40.826 38.460 0.333 0.000 1.322 140 Y HN 0.388 nan 8.280 nan 0.000 0.441 141 P HA 0.226 nan 4.420 nan 0.000 0.198 141 P C 0.405 177.670 177.300 -0.058 0.000 1.067 141 P CA 1.015 64.206 63.100 0.153 0.000 0.941 141 P CB 0.348 31.820 31.700 -0.380 0.000 0.756 142 G N 2.162 110.882 108.800 -0.134 0.000 2.115 142 G HA2 0.070 4.030 3.960 -0.000 0.000 0.244 142 G HA3 0.070 4.030 3.960 -0.000 0.000 0.244 142 G C 0.282 175.096 174.900 -0.144 0.000 1.105 142 G CA 0.215 45.206 45.100 -0.181 0.000 0.893 142 G HN 0.364 nan 8.290 nan 0.000 0.443 143 S N 1.118 116.747 115.700 -0.119 0.000 2.593 143 S HA 0.348 4.818 4.470 -0.000 0.000 0.300 143 S C 0.539 175.078 174.600 -0.102 0.000 1.267 143 S CA -0.035 58.131 58.200 -0.057 0.000 1.065 143 S CB 1.259 64.443 63.200 -0.026 0.000 0.807 143 S HN 1.455 nan 8.310 nan 0.000 0.499 144 A N 3.695 126.425 122.820 -0.150 0.000 2.253 144 A HA 0.578 4.898 4.320 -0.000 0.000 0.316 144 A C 0.742 178.240 177.584 -0.144 0.000 1.327 144 A CA -0.864 51.052 52.037 -0.201 0.000 0.917 144 A CB -0.155 18.627 19.000 -0.363 0.000 1.162 144 A HN 0.942 nan 8.150 nan 0.000 0.535 145 T N 0.124 114.623 114.554 -0.093 0.000 2.930 145 T HA 0.404 4.754 4.350 -0.000 0.000 0.306 145 T C 0.038 174.696 174.700 -0.070 0.000 1.045 145 T CA -0.366 61.704 62.100 -0.050 0.000 1.134 145 T CB 0.745 69.596 68.868 -0.028 0.000 0.961 145 T HN 0.384 nan 8.240 nan 0.000 0.545 146 V N 3.877 123.769 119.914 -0.037 0.000 2.347 146 V HA 0.442 4.562 4.120 -0.000 0.000 0.280 146 V C 0.399 176.459 176.094 -0.057 0.000 1.021 146 V CA -0.588 61.653 62.300 -0.099 0.000 0.847 146 V CB 1.342 33.114 31.823 -0.085 0.000 0.990 146 V HN 1.152 nan 8.190 nan 0.000 0.444 147 T N 4.024 118.492 114.554 -0.143 0.000 2.885 147 T HA 0.529 4.879 4.350 -0.000 0.000 0.285 147 T C -0.961 173.633 174.700 -0.176 0.000 1.019 147 T CA -0.362 61.725 62.100 -0.021 0.000 1.010 147 T CB 1.188 70.064 68.868 0.013 0.000 1.022 147 T HN 0.539 nan 8.240 nan 0.000 0.466 148 W N 2.386 123.694 121.300 0.013 0.000 2.469 148 W HA 0.577 5.237 4.660 -0.000 0.000 0.320 148 W C 0.335 176.871 176.519 0.030 0.000 1.086 148 W CA -0.854 56.502 57.345 0.018 0.000 1.211 148 W CB 0.817 30.289 29.460 0.020 0.000 1.298 148 W HN 0.162 nan 8.180 nan 0.000 0.525 149 K N 2.109 122.631 120.400 0.203 0.000 2.318 149 K HA 0.838 5.158 4.320 -0.000 0.000 0.249 149 K C -0.975 175.740 176.600 0.192 0.000 0.942 149 K CA -1.174 55.204 56.287 0.152 0.000 0.808 149 K CB 2.324 34.868 32.500 0.073 0.000 1.189 149 K HN 0.489 nan 8.250 nan 0.000 0.428 150 A N 2.880 125.810 122.820 0.183 0.000 2.651 150 A HA 0.317 4.637 4.320 -0.000 0.000 0.290 150 A C -0.112 177.550 177.584 0.130 0.000 1.185 150 A CA -0.500 51.673 52.037 0.228 0.000 0.746 150 A CB 0.096 19.306 19.000 0.350 0.000 1.213 150 A HN 0.806 nan 8.150 nan 0.000 0.429 151 N N 1.125 119.884 118.700 0.099 0.000 2.791 151 N HA -0.173 4.566 4.740 -0.000 0.000 0.250 151 N C 1.119 176.655 175.510 0.043 0.000 1.082 151 N CA 2.204 55.284 53.050 0.051 0.000 0.680 151 N CB -1.008 37.492 38.487 0.022 0.000 0.918 151 N HN 2.332 nan 8.380 nan 0.000 0.555 152 G N -1.153 107.674 108.800 0.045 0.000 2.609 152 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.235 152 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.235 152 G C 0.342 175.267 174.900 0.041 0.000 1.177 152 G CA 1.090 46.211 45.100 0.034 0.000 0.707 152 G HN 1.550 nan 8.290 nan 0.000 0.513 153 A N 0.516 123.366 122.820 0.051 0.000 2.310 153 A HA 0.736 5.056 4.320 -0.000 0.000 0.299 153 A C 0.553 178.187 177.584 0.083 0.000 1.147 153 A CA 0.955 53.026 52.037 0.056 0.000 0.818 153 A CB 0.697 19.727 19.000 0.049 0.000 1.096 153 A HN 0.697 nan 8.150 nan 0.000 0.495 154 T N 1.687 116.290 114.554 0.082 0.000 2.898 154 T HA 0.438 4.788 4.350 -0.000 0.000 0.301 154 T C 0.208 174.984 174.700 0.128 0.000 1.049 154 T CA 0.511 62.679 62.100 0.113 0.000 1.095 154 T CB 0.002 68.928 68.868 0.097 0.000 0.976 154 T HN 0.399 nan 8.240 nan 0.000 0.539 155 I N 2.002 122.676 120.570 0.172 0.000 2.707 155 I HA 0.419 4.588 4.170 -0.000 0.000 0.309 155 I C 0.684 176.866 176.117 0.107 0.000 1.001 155 I CA -0.398 60.986 61.300 0.140 0.000 1.129 155 I CB 1.316 39.408 38.000 0.153 0.000 1.308 155 I HN 0.606 nan 8.210 nan 0.000 0.466 156 N N 1.403 120.137 118.700 0.057 0.000 2.301 156 N HA 0.211 4.951 4.740 -0.000 0.000 0.247 156 N C -1.658 173.851 175.510 -0.001 0.000 1.347 156 N CA -0.361 52.710 53.050 0.035 0.000 0.844 156 N CB 0.604 39.116 38.487 0.043 0.000 1.332 156 N HN 0.629 nan 8.380 nan 0.000 0.494 157 D N -0.750 119.633 120.400 -0.028 0.000 2.649 157 D HA 0.484 5.124 4.640 -0.000 0.000 0.249 157 D C 0.644 176.888 176.300 -0.093 0.000 1.112 157 D CA -0.602 53.373 54.000 -0.042 0.000 0.850 157 D CB 1.690 42.480 40.800 -0.016 0.000 1.399 157 D HN 0.063 nan 8.370 nan 0.000 0.503 158 G N 0.631 109.379 108.800 -0.087 0.000 2.273 158 G HA2 -0.158 3.801 3.960 -0.000 0.000 0.280 158 G HA3 -0.158 3.801 3.960 -0.000 0.000 0.280 158 G C -0.039 174.752 174.900 -0.181 0.000 1.047 158 G CA 0.384 45.415 45.100 -0.115 0.000 0.869 158 G HN 0.571 nan 8.290 nan 0.000 0.502 159 V N -0.840 118.968 119.914 -0.176 0.000 2.667 159 V HA 0.944 5.064 4.120 -0.000 0.000 0.308 159 V C -0.646 175.411 176.094 -0.062 0.000 1.048 159 V CA -0.896 61.265 62.300 -0.233 0.000 0.928 159 V CB 1.888 33.524 31.823 -0.311 0.000 1.004 159 V HN 0.246 nan 8.190 nan 0.000 0.444 160 K N 3.479 123.902 120.400 0.037 0.000 2.543 160 K HA 0.562 4.882 4.320 -0.000 0.000 0.255 160 K C -0.771 175.989 176.600 0.267 0.000 0.934 160 K CA -0.402 55.956 56.287 0.118 0.000 0.810 160 K CB 2.101 34.624 32.500 0.039 0.000 1.315 160 K HN 1.009 nan 8.250 nan 0.000 0.433 161 T N -2.127 112.561 114.554 0.222 0.000 2.864 161 T HA 0.809 5.159 4.350 -0.000 0.000 0.289 161 T C -0.416 174.398 174.700 0.189 0.000 1.082 161 T CA -0.603 61.641 62.100 0.240 0.000 1.009 161 T CB 1.951 70.946 68.868 0.211 0.000 1.234 161 T HN 0.571 nan 8.240 nan 0.000 0.526 162 T N -1.058 113.603 114.554 0.178 0.000 2.932 162 T HA 0.653 5.003 4.350 -0.000 0.000 0.318 162 T C -0.687 174.109 174.700 0.160 0.000 1.265 162 T CA -0.920 61.273 62.100 0.155 0.000 1.036 162 T CB 1.972 70.937 68.868 0.162 0.000 1.209 162 T HN 0.637 nan 8.240 nan 0.000 0.484 163 K N 1.950 122.440 120.400 0.149 0.000 2.861 163 K HA 0.381 4.700 4.320 -0.000 0.000 0.210 163 K C -2.132 174.587 176.600 0.198 0.000 1.112 163 K CA -2.099 54.295 56.287 0.177 0.000 1.076 163 K CB -0.316 32.262 32.500 0.130 0.000 0.853 163 K HN 0.534 nan 8.250 nan 0.000 0.463 164 P HA 0.062 nan 4.420 nan 0.000 0.272 164 P C -0.712 176.717 177.300 0.215 0.000 1.248 164 P CA -0.203 62.994 63.100 0.161 0.000 0.799 164 P CB 0.851 32.619 31.700 0.113 0.000 0.997 165 S N -1.138 114.647 115.700 0.142 0.000 2.616 165 S HA 0.460 4.930 4.470 -0.000 0.000 0.276 165 S C -0.768 173.757 174.600 -0.124 0.000 1.159 165 S CA -0.759 57.466 58.200 0.042 0.000 1.000 165 S CB 1.121 64.486 63.200 0.275 0.000 1.117 165 S HN 0.665 nan 8.310 nan 0.000 0.464 166 K N 2.097 122.375 120.400 -0.203 0.000 1.726 166 K HA 0.451 4.771 4.320 -0.000 0.000 0.278 166 K C -0.463 176.005 176.600 -0.220 0.000 0.842 166 K CA -0.343 55.840 56.287 -0.173 0.000 0.597 166 K CB 0.687 33.131 32.500 -0.093 0.000 2.677 166 K HN 0.797 nan 8.250 nan 0.000 0.945 171 Q N 0.963 120.557 119.800 -0.342 0.000 2.298 171 Q HA -0.140 4.200 4.340 -0.000 0.000 0.305 171 Q C -0.883 174.867 176.000 -0.417 0.000 1.275 171 Q CA 0.823 56.363 55.803 -0.438 0.000 0.693 171 Q CB -1.158 27.404 28.738 -0.294 0.000 0.975 171 Q HN 1.246 nan 8.270 nan 0.000 0.335 172 N N 2.240 120.592 118.700 -0.581 0.000 5.454 172 N HA 0.036 4.776 4.740 -0.000 0.000 0.147 172 N C -1.896 173.229 175.510 -0.641 0.000 1.088 172 N CA -0.386 52.378 53.050 -0.476 0.000 1.058 172 N CB 0.431 38.743 38.487 -0.291 0.000 1.552 172 N HN 0.182 nan 8.380 nan 0.000 1.053 173 Y N 2.382 122.299 120.300 -0.637 0.000 2.335 173 Y HA 0.587 5.137 4.550 -0.000 0.000 0.323 173 Y C 0.677 175.846 175.900 -1.219 0.000 1.224 173 Y CA -0.068 57.490 58.100 -0.904 0.000 1.241 173 Y CB 1.299 39.135 38.460 -1.041 0.000 1.235 173 Y HN 0.397 nan 8.280 nan 0.000 0.492 174 M N 1.565 120.977 119.600 -0.313 0.000 2.324 174 M HA 0.540 5.020 4.480 -0.000 0.000 0.288 174 M C -1.306 175.200 176.300 0.343 0.000 1.097 174 M CA -0.696 54.633 55.300 0.047 0.000 0.928 174 M CB 2.207 34.818 32.600 0.019 0.000 1.648 174 M HN 0.394 nan 8.290 nan 0.000 0.460 175 T N 1.209 116.042 114.554 0.465 0.000 2.864 175 T HA 0.425 4.775 4.350 -0.000 0.000 0.299 175 T C -0.510 174.299 174.700 0.181 0.000 1.011 175 T CA -0.707 61.580 62.100 0.312 0.000 0.975 175 T CB 1.314 70.337 68.868 0.258 0.000 0.962 175 T HN 0.712 nan 8.240 nan 0.000 0.448 176 S N 3.147 118.937 115.700 0.150 0.000 2.410 176 S HA 0.567 5.037 4.470 -0.000 0.000 0.304 176 S C 0.139 174.798 174.600 0.099 0.000 1.095 176 S CA -0.494 57.755 58.200 0.081 0.000 1.089 176 S CB 0.780 64.032 63.200 0.088 0.000 0.968 176 S HN 0.524 nan 8.310 nan 0.000 0.480 177 S N 3.012 118.749 115.700 0.062 0.000 2.730 177 S HA 0.818 5.288 4.470 -0.000 0.000 0.284 177 S C -1.578 173.120 174.600 0.163 0.000 1.153 177 S CA -0.410 57.938 58.200 0.246 0.000 0.995 177 S CB 0.481 63.880 63.200 0.331 0.000 1.058 177 S HN 0.763 nan 8.310 nan 0.000 0.552 178 Y N -0.088 120.445 120.300 0.389 0.000 2.609 178 Y HA 0.564 5.114 4.550 -0.000 0.000 0.336 178 Y C -0.600 175.018 175.900 -0.469 0.000 1.129 178 Y CA -0.709 57.448 58.100 0.094 0.000 1.040 178 Y CB 1.731 40.190 38.460 -0.002 0.000 1.310 178 Y HN 0.461 nan 8.280 nan 0.000 0.460 179 L N 1.734 122.664 121.223 -0.488 0.000 2.928 179 L HA 0.392 4.732 4.340 -0.000 0.000 0.318 179 L C -0.779 175.848 176.870 -0.406 0.000 1.305 179 L CA -0.116 54.163 54.840 -0.936 0.000 0.756 179 L CB 0.220 41.209 42.059 -1.782 0.000 1.155 179 L HN 0.543 nan 8.230 nan 0.000 0.561 180 S N 1.348 116.918 115.700 -0.217 0.000 3.074 180 S HA 0.170 4.640 4.470 -0.000 0.000 0.359 180 S C -0.213 174.299 174.600 -0.147 0.000 1.207 180 S CA 0.357 58.472 58.200 -0.142 0.000 1.061 180 S CB 0.012 63.139 63.200 -0.122 0.000 0.769 180 S HN 0.412 nan 8.310 nan 0.000 0.512 181 L N 2.986 124.141 121.223 -0.113 0.000 2.350 181 L HA 0.658 4.998 4.340 -0.000 0.000 0.260 181 L C 0.112 176.982 176.870 0.000 0.000 1.015 181 L CA -0.428 54.378 54.840 -0.057 0.000 0.821 181 L CB 2.196 44.218 42.059 -0.061 0.000 1.370 181 L HN 0.676 nan 8.230 nan 0.000 0.416 182 T N 0.753 115.340 114.554 0.056 0.000 2.832 182 T HA 0.484 4.834 4.350 -0.000 0.000 0.296 182 T C 1.262 176.058 174.700 0.160 0.000 0.968 182 T CA -0.082 62.065 62.100 0.079 0.000 1.107 182 T CB 1.276 70.187 68.868 0.073 0.000 0.916 182 T HN 0.889 nan 8.240 nan 0.000 0.517 183 A N 3.028 125.942 122.820 0.157 0.000 1.985 183 A HA -0.226 4.094 4.320 -0.000 0.000 0.223 183 A C 1.921 179.685 177.584 0.300 0.000 1.189 183 A CA 2.233 54.439 52.037 0.281 0.000 0.658 183 A CB -0.907 18.212 19.000 0.198 0.000 0.820 183 A HN 0.889 nan 8.150 nan 0.000 0.464 184 D N -1.050 119.458 120.400 0.180 0.000 2.123 184 D HA -0.081 4.559 4.640 -0.000 0.000 0.200 184 D C 2.207 178.597 176.300 0.149 0.000 0.976 184 D CA 1.369 55.445 54.000 0.127 0.000 0.831 184 D CB -0.427 40.422 40.800 0.082 0.000 0.974 184 D HN 0.640 nan 8.370 nan 0.000 0.469 185 Q N -0.382 119.537 119.800 0.198 0.000 2.124 185 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 185 Q C 1.987 178.274 176.000 0.480 0.000 0.977 185 Q CA 0.875 56.846 55.803 0.279 0.000 0.850 185 Q CB -0.103 28.802 28.738 0.277 0.000 0.901 185 Q HN 0.512 nan 8.270 nan 0.000 0.429 186 W N 2.019 123.421 121.300 0.169 0.000 2.329 186 W HA -0.281 4.379 4.660 -0.000 0.000 0.324 186 W C 1.346 177.957 176.519 0.153 0.000 1.222 186 W CA 1.419 58.835 57.345 0.118 0.000 1.270 186 W CB -0.145 29.345 29.460 0.049 0.000 1.167 186 W HN 0.002 nan 8.180 nan 0.000 0.467 187 K N 0.543 120.780 120.400 -0.272 0.000 2.074 187 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 187 K C 1.676 178.133 176.600 -0.238 0.000 1.048 187 K CA 1.972 57.990 56.287 -0.448 0.000 0.926 187 K CB -0.882 31.502 32.500 -0.195 0.000 0.713 187 K HN 0.035 nan 8.250 nan 0.000 0.444 188 S N 0.974 116.630 115.700 -0.074 0.000 2.942 188 S HA 0.026 4.496 4.470 -0.000 0.000 0.244 188 S C -0.469 174.060 174.600 -0.119 0.000 1.011 188 S CA -0.003 58.150 58.200 -0.078 0.000 1.102 188 S CB -0.397 62.770 63.200 -0.055 0.000 0.812 188 S HN 0.268 nan 8.310 nan 0.000 0.486 189 H N 1.187 120.193 119.070 -0.106 0.000 2.589 189 H HA 0.400 4.956 4.556 -0.000 0.000 0.335 189 H C 0.684 175.968 175.328 -0.073 0.000 1.019 189 H CA -0.642 55.383 56.048 -0.039 0.000 1.213 189 H CB 0.806 30.604 29.762 0.061 0.000 1.472 189 H HN -0.029 nan 8.280 nan 0.000 0.508 190 N N 2.185 120.908 118.700 0.038 0.000 2.290 190 N HA 0.033 4.773 4.740 -0.000 0.000 0.179 190 N C -0.160 175.393 175.510 0.072 0.000 1.016 190 N CA 0.842 53.904 53.050 0.020 0.000 0.871 190 N CB 0.496 38.980 38.487 -0.005 0.000 0.987 190 N HN 0.488 nan 8.380 nan 0.000 0.431 191 R N 0.637 121.221 120.500 0.140 0.000 2.631 191 R HA 0.337 4.677 4.340 -0.000 0.000 0.289 191 R C -1.422 175.005 176.300 0.212 0.000 1.303 191 R CA -0.262 55.924 56.100 0.144 0.000 0.989 191 R CB 1.976 32.330 30.300 0.091 0.000 1.208 191 R HN -0.195 nan 8.270 nan 0.000 0.461 192 V N 2.168 122.212 119.914 0.216 0.000 2.364 192 V HA 0.299 4.418 4.120 -0.000 0.000 0.272 192 V C 0.164 176.359 176.094 0.168 0.000 1.036 192 V CA -0.163 62.273 62.300 0.227 0.000 0.880 192 V CB 1.485 33.456 31.823 0.245 0.000 0.991 192 V HN 0.583 nan 8.190 nan 0.000 0.460 193 S N 3.342 119.121 115.700 0.130 0.000 2.568 193 S HA 0.601 5.071 4.470 -0.000 0.000 0.302 193 S C -0.819 173.634 174.600 -0.246 0.000 1.082 193 S CA -0.468 57.716 58.200 -0.025 0.000 1.009 193 S CB 1.495 64.683 63.200 -0.020 0.000 1.069 193 S HN 0.880 nan 8.310 nan 0.000 0.500 194 c N 5.116 123.470 118.600 -0.410 0.000 2.407 194 c HA 0.569 5.139 4.570 -0.000 0.000 0.328 194 c C -1.168 172.669 174.090 -0.422 0.000 1.137 194 c CA -0.470 55.422 56.329 -0.727 0.000 1.390 194 c CB -0.179 41.805 42.510 -0.877 0.000 1.989 194 c HN 0.837 nan 8.230 nan 0.000 0.432 195 Q N 5.204 124.791 119.800 -0.354 0.000 2.348 195 Q HA 0.525 4.865 4.340 -0.000 0.000 0.265 195 Q C -0.813 175.065 176.000 -0.203 0.000 0.998 195 Q CA -0.565 55.106 55.803 -0.220 0.000 0.831 195 Q CB 2.172 30.823 28.738 -0.145 0.000 1.251 195 Q HN 0.606 nan 8.270 nan 0.000 0.456 196 V N 2.109 121.913 119.914 -0.184 0.000 2.407 196 V HA 0.293 4.413 4.120 -0.000 0.000 0.278 196 V C 0.188 176.202 176.094 -0.134 0.000 1.037 196 V CA -0.489 61.705 62.300 -0.178 0.000 0.900 196 V CB 1.420 33.111 31.823 -0.220 0.000 0.983 196 V HN 0.736 nan 8.190 nan 0.000 0.459 197 T N 4.630 119.113 114.554 -0.118 0.000 3.145 197 T HA 0.234 4.584 4.350 -0.000 0.000 0.362 197 T C 0.003 174.649 174.700 -0.089 0.000 1.340 197 T CA -0.147 61.901 62.100 -0.086 0.000 1.069 197 T CB -0.592 68.230 68.868 -0.077 0.000 1.129 197 T HN 0.758 nan 8.240 nan 0.000 0.585 198 H N 2.695 121.664 119.070 -0.168 0.000 2.871 198 H HA 0.079 4.634 4.556 -0.000 0.000 0.355 198 H C 0.586 175.849 175.328 -0.108 0.000 1.092 198 H CA 0.025 55.969 56.048 -0.173 0.000 1.420 198 H CB 0.857 30.527 29.762 -0.153 0.000 1.400 198 H HN 0.664 nan 8.280 nan 0.000 0.604 199 E N 2.916 122.575 120.200 -0.902 0.000 2.408 199 E HA 0.350 4.700 4.350 -0.000 0.000 0.259 199 E C 0.330 176.590 176.600 -0.568 0.000 1.110 199 E CA 0.249 56.276 56.400 -0.621 0.000 0.929 199 E CB 0.381 29.787 29.700 -0.490 0.000 0.971 199 E HN 0.925 nan 8.360 nan 0.000 0.438 204 T N -0.553 113.982 114.554 -0.031 0.000 3.541 204 T HA 0.055 4.405 4.350 -0.000 0.000 0.255 204 T C 0.977 175.659 174.700 -0.029 0.000 1.158 204 T CA -0.091 61.989 62.100 -0.035 0.000 1.000 204 T CB -0.800 68.051 68.868 -0.028 0.000 1.008 204 T HN 0.291 nan 8.240 nan 0.000 0.568 205 V N 3.121 123.025 119.914 -0.016 0.000 2.889 205 V HA -0.160 3.959 4.120 -0.000 0.000 0.293 205 V C 0.734 176.806 176.094 -0.036 0.000 1.273 205 V CA 0.618 62.913 62.300 -0.008 0.000 1.365 205 V CB -0.700 31.143 31.823 0.034 0.000 0.837 205 V HN 0.791 nan 8.190 nan 0.000 0.492 206 E N 3.181 123.356 120.200 -0.041 0.000 3.374 206 E HA 0.387 4.737 4.350 -0.000 0.000 0.223 206 E C -0.559 176.001 176.600 -0.066 0.000 1.210 206 E CA -0.969 55.398 56.400 -0.056 0.000 0.987 206 E CB 0.620 30.293 29.700 -0.045 0.000 1.322 206 E HN 0.313 nan 8.360 nan 0.000 0.404 207 K N 1.118 121.468 120.400 -0.083 0.000 2.597 207 K HA 0.053 4.373 4.320 -0.000 0.000 0.228 207 K C -0.174 176.365 176.600 -0.102 0.000 1.138 207 K CA -0.159 56.073 56.287 -0.091 0.000 1.185 207 K CB -0.927 31.506 32.500 -0.112 0.000 1.195 207 K HN 0.320 nan 8.250 nan 0.000 0.237 208 S N 1.311 116.962 115.700 -0.080 0.000 3.443 208 S HA -0.147 4.323 4.470 -0.000 0.000 0.191 208 S C 0.419 174.969 174.600 -0.085 0.000 0.815 208 S CA -0.101 58.053 58.200 -0.077 0.000 1.330 208 S CB -0.665 62.504 63.200 -0.052 0.000 1.452 208 S HN 0.368 nan 8.310 nan 0.000 0.517 209 L N 2.947 124.099 121.223 -0.118 0.000 2.388 209 L HA 0.148 4.488 4.340 -0.000 0.000 0.252 209 L C 0.694 177.498 176.870 -0.111 0.000 1.357 209 L CA 0.193 54.958 54.840 -0.125 0.000 1.214 209 L CB -0.390 41.566 42.059 -0.173 0.000 1.392 209 L HN 0.206 nan 8.230 nan 0.000 0.432 210 S N 4.910 120.570 115.700 -0.068 0.000 3.065 210 S HA 0.327 4.797 4.470 -0.000 0.000 0.311 210 S C -2.105 172.490 174.600 -0.008 0.000 1.204 210 S CA -1.214 56.966 58.200 -0.034 0.000 1.040 210 S CB -0.258 62.932 63.200 -0.017 0.000 1.436 210 S HN 0.433 nan 8.310 nan 0.000 0.532 211 P HA 0.178 nan 4.420 nan 0.000 0.258 211 P C 0.456 177.811 177.300 0.091 0.000 1.563 211 P CA -0.052 63.077 63.100 0.049 0.000 1.241 211 P CB -0.142 31.603 31.700 0.075 0.000 1.811 212 A N 2.857 125.714 122.820 0.062 0.000 2.145 212 A HA -0.073 4.247 4.320 -0.000 0.000 0.524 212 A C 0.943 178.571 177.584 0.073 0.000 1.425 212 A CA 0.732 52.804 52.037 0.058 0.000 1.539 212 A CB -0.285 18.735 19.000 0.034 0.000 1.231 212 A HN 0.348 nan 8.150 nan 0.000 0.628 213 E N -1.053 119.169 120.200 0.037 0.000 3.582 213 E HA 0.305 4.655 4.350 -0.000 0.000 0.217 213 E C -0.277 176.326 176.600 0.005 0.000 1.092 213 E CA -0.332 56.069 56.400 0.001 0.000 1.365 213 E CB -0.573 29.102 29.700 -0.042 0.000 1.278 213 E HN 0.758 nan 8.360 nan 0.000 0.439 214 C N 0.477 119.805 119.300 0.047 0.000 2.689 214 C HA 0.590 5.050 4.460 -0.000 0.000 0.409 214 C C 0.844 175.865 174.990 0.052 0.000 1.293 214 C CA -1.089 57.958 59.018 0.048 0.000 2.136 214 C CB -1.037 26.744 27.740 0.068 0.000 2.719 214 C HN 0.744 nan 8.230 nan 0.000 0.644 215 L N 0.000 121.247 121.223 0.041 0.000 2.949 215 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 215 L CA 0.000 54.865 54.840 0.042 0.000 0.813 215 L CB 0.000 42.115 42.059 0.093 0.000 0.961 215 L HN 0.000 nan 8.230 nan 0.000 0.502