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 1t35_1_E DATA FIRST_RESID 2 DATA SEQUENCE KTICVFAGSN PGGNEAYKRK AAELGVYXAE QGIGLVYGGS RVGLXGTIAD DATA SEQUENCE AIXENGGTAI GVXPSGLFSG EVVHQNLTEL IEVNGXHERK AKXSELADGF DATA SEQUENCE ISXPGGFGTY EELFEVLCWA QIGIHQKPIG LYNVNGYFEP XXKXVKYSIQ DATA SEQUENCE EGFSNESHLK LIHSSSRPDE LIEQXQNYSY PIL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.554 176.600 -0.077 0.000 0.988 2 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 2 K CB 0.000 32.468 32.500 -0.053 0.000 1.064 3 T N -0.650 113.850 114.554 -0.091 0.000 2.881 3 T HA 0.771 5.121 4.350 -0.000 0.000 0.290 3 T C -0.390 174.229 174.700 -0.136 0.000 1.000 3 T CA -0.630 61.411 62.100 -0.097 0.000 0.978 3 T CB 1.558 70.378 68.868 -0.079 0.000 0.997 3 T HN 0.024 nan 8.240 nan 0.000 0.443 4 I N 2.102 122.591 120.570 -0.135 0.000 2.465 4 I HA 0.403 4.573 4.170 -0.000 0.000 0.291 4 I C 0.196 176.227 176.117 -0.142 0.000 1.014 4 I CA -1.044 60.153 61.300 -0.171 0.000 1.093 4 I CB 1.836 39.746 38.000 -0.149 0.000 1.267 4 I HN 0.836 nan 8.210 nan 0.000 0.431 5 C N 7.758 126.954 119.300 -0.173 0.000 2.394 5 C HA 0.636 5.096 4.460 -0.000 0.000 0.362 5 C C 0.073 175.072 174.990 0.014 0.000 1.268 5 C CA -0.072 58.958 59.018 0.020 0.000 1.828 5 C CB -0.347 27.506 27.740 0.189 0.000 2.442 5 C HN 0.561 nan 8.230 nan 0.000 0.549 6 V N 7.132 127.048 119.914 0.002 0.000 2.680 6 V HA 0.749 4.869 4.120 -0.000 0.000 0.309 6 V C -0.442 175.638 176.094 -0.024 0.000 1.052 6 V CA -0.321 61.879 62.300 -0.167 0.000 0.908 6 V CB 1.610 33.337 31.823 -0.161 0.000 1.001 6 V HN 0.804 nan 8.190 nan 0.000 0.431 7 F N 1.681 121.678 119.950 0.078 0.000 2.619 7 F HA 1.015 5.542 4.527 -0.000 0.000 0.308 7 F C -0.292 175.530 175.800 0.037 0.000 1.097 7 F CA -0.993 57.052 58.000 0.074 0.000 0.953 7 F CB 1.454 40.495 39.000 0.068 0.000 1.287 7 F HN 0.734 nan 8.300 nan 0.000 0.446 8 A N 0.682 123.647 122.820 0.242 0.000 2.515 8 A HA 0.843 5.163 4.320 -0.000 0.000 0.299 8 A C -0.447 177.170 177.584 0.055 0.000 1.179 8 A CA -0.550 51.554 52.037 0.112 0.000 0.656 8 A CB 0.627 19.652 19.000 0.041 0.000 1.306 8 A HN 1.636 nan 8.150 nan 0.000 0.459 9 G N -0.200 108.574 108.800 -0.043 0.000 2.491 9 G HA2 0.438 4.398 3.960 -0.000 0.000 0.242 9 G HA3 0.438 4.398 3.960 -0.000 0.000 0.242 9 G C 0.605 175.495 174.900 -0.018 0.000 1.266 9 G CA 0.540 45.604 45.100 -0.060 0.000 0.844 9 G HN 0.879 nan 8.290 nan 0.000 0.571 10 S N 1.160 116.861 115.700 0.002 0.000 2.562 10 S HA 0.023 4.493 4.470 -0.000 0.000 0.221 10 S C 0.730 175.334 174.600 0.008 0.000 0.975 10 S CA 0.087 58.298 58.200 0.018 0.000 0.918 10 S CB -0.072 63.144 63.200 0.027 0.000 0.772 10 S HN 0.577 nan 8.310 nan 0.000 0.531 11 N N 2.082 120.774 118.700 -0.013 0.000 2.400 11 N HA 0.270 5.010 4.740 -0.000 0.000 0.288 11 N C -1.947 173.548 175.510 -0.026 0.000 1.024 11 N CA -1.796 51.247 53.050 -0.012 0.000 0.894 11 N CB 1.356 39.836 38.487 -0.012 0.000 1.173 11 N HN -0.010 nan 8.380 nan 0.000 0.487 12 P HA -0.074 nan 4.420 nan 0.000 0.223 12 P C 0.575 177.900 177.300 0.042 0.000 1.144 12 P CA 0.953 64.066 63.100 0.023 0.000 0.783 12 P CB 0.332 32.052 31.700 0.034 0.000 0.771 13 G N -1.003 107.804 108.800 0.012 0.000 2.796 13 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.571 13 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.571 13 G C 0.773 175.738 174.900 0.108 0.000 1.370 13 G CA -0.417 44.703 45.100 0.034 0.000 0.856 13 G HN 0.363 nan 8.290 nan 0.000 0.538 14 G N -0.020 108.867 108.800 0.146 0.000 2.456 14 G HA2 0.098 4.058 3.960 -0.000 0.000 0.213 14 G HA3 0.098 4.058 3.960 -0.000 0.000 0.213 14 G C 0.884 175.840 174.900 0.094 0.000 1.215 14 G CA 1.068 46.233 45.100 0.109 0.000 0.805 14 G HN 0.904 nan 8.290 nan 0.000 0.537 15 N N 0.996 119.760 118.700 0.107 0.000 2.479 15 N HA -0.033 4.707 4.740 -0.000 0.000 0.257 15 N C 1.093 176.549 175.510 -0.090 0.000 1.232 15 N CA -0.082 52.935 53.050 -0.055 0.000 0.920 15 N CB 1.185 39.542 38.487 -0.217 0.000 1.105 15 N HN 0.339 nan 8.380 nan 0.000 0.444 16 E N 2.937 123.075 120.200 -0.103 0.000 2.427 16 E HA -0.080 4.270 4.350 -0.000 0.000 0.196 16 E C 1.122 177.644 176.600 -0.130 0.000 1.028 16 E CA 0.431 56.786 56.400 -0.075 0.000 0.864 16 E CB 0.037 29.706 29.700 -0.051 0.000 0.813 16 E HN 0.643 nan 8.360 nan 0.000 0.514 17 A N 0.678 123.333 122.820 -0.274 0.000 1.883 17 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 17 A C 1.821 179.251 177.584 -0.257 0.000 1.186 17 A CA 1.538 53.386 52.037 -0.314 0.000 0.624 17 A CB -0.945 17.777 19.000 -0.463 0.000 0.822 17 A HN 0.332 nan 8.150 nan 0.000 0.444 18 Y N -0.003 120.263 120.300 -0.056 0.000 2.053 18 Y HA -0.244 4.306 4.550 -0.000 0.000 0.277 18 Y C 2.388 178.278 175.900 -0.016 0.000 1.159 18 Y CA 1.699 59.761 58.100 -0.063 0.000 1.125 18 Y CB -0.734 37.660 38.460 -0.111 0.000 0.969 18 Y HN 0.257 nan 8.280 nan 0.000 0.492 19 K N 0.542 121.022 120.400 0.133 0.000 2.152 19 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 19 K C 2.354 178.989 176.600 0.057 0.000 1.048 19 K CA 1.212 57.548 56.287 0.082 0.000 0.933 19 K CB -0.105 32.428 32.500 0.056 0.000 0.721 19 K HN 0.271 nan 8.250 nan 0.000 0.447 20 R N 0.865 121.382 120.500 0.029 0.000 2.070 20 R HA -0.088 4.252 4.340 -0.000 0.000 0.227 20 R C 2.065 178.400 176.300 0.057 0.000 1.147 20 R CA 1.521 57.633 56.100 0.020 0.000 0.924 20 R CB -0.044 30.246 30.300 -0.018 0.000 0.827 20 R HN 0.014 nan 8.270 nan 0.000 0.431 21 K N 0.290 120.732 120.400 0.071 0.000 2.228 21 K HA -0.179 4.141 4.320 -0.000 0.000 0.205 21 K C 1.960 178.743 176.600 0.306 0.000 1.045 21 K CA 1.320 57.712 56.287 0.174 0.000 0.931 21 K CB -0.253 32.298 32.500 0.085 0.000 0.727 21 K HN 0.309 nan 8.250 nan 0.000 0.458 22 A N 1.625 124.574 122.820 0.216 0.000 1.877 22 A HA -0.087 4.232 4.320 -0.000 0.000 0.216 22 A C 2.452 180.068 177.584 0.052 0.000 1.186 22 A CA 1.941 54.062 52.037 0.140 0.000 0.620 22 A CB -0.554 18.505 19.000 0.098 0.000 0.822 22 A HN 0.328 nan 8.150 nan 0.000 0.443 23 A N -0.601 122.250 122.820 0.052 0.000 1.969 23 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 23 A C 1.966 179.568 177.584 0.030 0.000 1.169 23 A CA 1.695 53.747 52.037 0.026 0.000 0.635 23 A CB -0.469 18.546 19.000 0.025 0.000 0.810 23 A HN 0.684 nan 8.150 nan 0.000 0.445 24 E N -0.432 119.804 120.200 0.059 0.000 2.023 24 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 24 E C 1.868 178.497 176.600 0.050 0.000 1.003 24 E CA 1.504 57.944 56.400 0.067 0.000 0.809 24 E CB -0.234 29.526 29.700 0.102 0.000 0.755 24 E HN 0.444 nan 8.360 nan 0.000 0.449 25 L N 0.489 121.708 121.223 -0.007 0.000 2.191 25 L HA -0.020 4.320 4.340 -0.000 0.000 0.212 25 L C 1.955 178.791 176.870 -0.056 0.000 1.103 25 L CA 2.215 56.981 54.840 -0.123 0.000 0.769 25 L CB -0.715 41.046 42.059 -0.496 0.000 0.908 25 L HN 0.219 nan 8.230 nan 0.000 0.438 26 G N -1.254 107.517 108.800 -0.049 0.000 2.394 26 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.214 26 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.214 26 G C 1.480 176.371 174.900 -0.016 0.000 1.176 26 G CA 0.829 45.898 45.100 -0.051 0.000 0.786 26 G HN 0.291 nan 8.290 nan 0.000 0.533 27 V N 0.156 120.080 119.914 0.017 0.000 2.287 27 V HA -0.076 4.044 4.120 -0.000 0.000 0.248 27 V C 1.799 177.925 176.094 0.053 0.000 1.053 27 V CA 1.078 63.395 62.300 0.029 0.000 1.027 27 V CB -0.709 31.142 31.823 0.047 0.000 0.646 27 V HN 0.406 nan 8.190 nan 0.000 0.447 31 E N 0.629 120.745 120.200 -0.141 0.000 2.118 31 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 31 E C 1.239 177.712 176.600 -0.212 0.000 0.992 31 E CA 1.357 57.666 56.400 -0.150 0.000 0.804 31 E CB -0.104 29.520 29.700 -0.127 0.000 0.741 31 E HN 0.545 nan 8.360 nan 0.000 0.458 32 Q N -0.467 119.127 119.800 -0.343 0.000 2.444 32 Q HA 0.029 4.369 4.340 -0.000 0.000 0.206 32 Q C 0.993 176.872 176.000 -0.200 0.000 0.948 32 Q CA 0.749 56.349 55.803 -0.338 0.000 0.946 32 Q CB 0.747 29.155 28.738 -0.551 0.000 1.027 32 Q HN 0.439 nan 8.270 nan 0.000 0.513 33 G N 1.749 110.453 108.800 -0.160 0.000 2.246 33 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.273 33 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.273 33 G C 0.045 174.883 174.900 -0.103 0.000 1.055 33 G CA 0.093 45.127 45.100 -0.110 0.000 0.851 33 G HN 0.340 nan 8.290 nan 0.000 0.500 34 I N 0.930 121.428 120.570 -0.120 0.000 2.336 34 I HA 0.514 4.684 4.170 -0.000 0.000 0.292 34 I C 1.224 177.284 176.117 -0.094 0.000 0.991 34 I CA -0.425 60.813 61.300 -0.103 0.000 1.227 34 I CB 1.546 39.480 38.000 -0.108 0.000 1.366 34 I HN 0.160 nan 8.210 nan 0.000 0.466 35 G N 5.586 114.337 108.800 -0.082 0.000 2.507 35 G HA2 0.483 4.443 3.960 -0.000 0.000 0.271 35 G HA3 0.483 4.443 3.960 -0.000 0.000 0.271 35 G C -1.010 173.837 174.900 -0.088 0.000 1.189 35 G CA -0.421 44.633 45.100 -0.076 0.000 0.859 35 G HN 0.460 nan 8.290 nan 0.000 0.542 36 L N 1.314 122.481 121.223 -0.094 0.000 2.307 36 L HA 0.727 5.067 4.340 -0.000 0.000 0.284 36 L C -0.639 176.200 176.870 -0.052 0.000 1.023 36 L CA -0.594 54.173 54.840 -0.122 0.000 0.810 36 L CB 2.130 44.053 42.059 -0.226 0.000 1.231 36 L HN 0.264 nan 8.230 nan 0.000 0.423 37 V N 6.499 126.414 119.914 0.002 0.000 2.531 37 V HA 0.655 4.775 4.120 -0.000 0.000 0.301 37 V C -0.853 175.409 176.094 0.280 0.000 1.034 37 V CA -0.417 61.962 62.300 0.131 0.000 0.865 37 V CB 1.081 32.950 31.823 0.078 0.000 0.995 37 V HN 0.874 nan 8.190 nan 0.000 0.424 38 Y N 1.724 122.058 120.300 0.056 0.000 2.871 38 Y HA 0.728 5.278 4.550 -0.000 0.000 0.331 38 Y C 0.951 176.894 175.900 0.073 0.000 1.378 38 Y CA -1.119 57.032 58.100 0.085 0.000 1.079 38 Y CB 0.930 39.435 38.460 0.075 0.000 1.441 38 Y HN 0.464 nan 8.280 nan 0.000 0.446 39 G N -0.237 108.484 108.800 -0.132 0.000 2.484 39 G HA2 0.325 4.285 3.960 -0.000 0.000 0.218 39 G HA3 0.325 4.285 3.960 -0.000 0.000 0.218 39 G C 1.078 175.661 174.900 -0.528 0.000 1.130 39 G CA 0.341 45.293 45.100 -0.248 0.000 0.784 39 G HN 2.101 nan 8.290 nan 0.000 0.543 40 G N -0.970 107.050 108.800 -1.301 0.000 2.148 40 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.203 40 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.203 40 G C 0.378 175.003 174.900 -0.459 0.000 0.993 40 G CA 0.524 45.003 45.100 -1.035 0.000 0.661 40 G HN 0.962 nan 8.290 nan 0.000 0.518 41 S N -0.054 115.457 115.700 -0.314 0.000 2.537 41 S HA 0.445 4.915 4.470 -0.000 0.000 0.286 41 S C 1.406 176.074 174.600 0.113 0.000 1.299 41 S CA 0.052 58.242 58.200 -0.018 0.000 1.067 41 S CB 0.435 63.670 63.200 0.058 0.000 0.864 41 S HN 0.317 nan 8.310 nan 0.000 0.494 42 R N 2.755 123.303 120.500 0.079 0.000 2.507 42 R HA 0.196 4.536 4.340 -0.000 0.000 0.298 42 R C 0.092 176.435 176.300 0.071 0.000 0.999 42 R CA 0.054 56.212 56.100 0.096 0.000 1.082 42 R CB -0.382 29.965 30.300 0.079 0.000 1.246 42 R HN 0.586 nan 8.270 nan 0.000 0.553 43 V N -4.205 115.749 119.914 0.067 0.000 3.046 43 V HA 0.916 5.036 4.120 -0.000 0.000 0.316 43 V C 0.680 176.804 176.094 0.051 0.000 1.104 43 V CA -0.189 62.140 62.300 0.048 0.000 1.006 43 V CB 1.546 33.390 31.823 0.034 0.000 1.058 43 V HN 0.380 nan 8.190 nan 0.000 0.440 44 G N 1.175 109.996 108.800 0.035 0.000 2.578 44 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.275 44 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.275 44 G C -0.067 174.855 174.900 0.037 0.000 1.271 44 G CA 0.294 45.411 45.100 0.029 0.000 0.941 44 G HN 1.308 nan 8.290 nan 0.000 0.564 48 T N 1.555 116.130 114.554 0.034 0.000 2.652 48 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 48 T C 2.205 176.902 174.700 -0.004 0.000 1.039 48 T CA 1.525 63.636 62.100 0.019 0.000 1.153 48 T CB -0.152 68.732 68.868 0.027 0.000 0.863 48 T HN 0.261 nan 8.240 nan 0.000 0.428 49 I N 0.590 121.147 120.570 -0.023 0.000 2.394 49 I HA -0.119 4.051 4.170 -0.000 0.000 0.251 49 I C 2.488 178.540 176.117 -0.109 0.000 1.136 49 I CA 0.974 62.234 61.300 -0.066 0.000 1.425 49 I CB -0.355 37.588 38.000 -0.096 0.000 1.079 49 I HN 0.223 nan 8.210 nan 0.000 0.425 50 A N 1.517 124.262 122.820 -0.125 0.000 1.835 50 A HA -0.269 4.051 4.320 -0.000 0.000 0.215 50 A C 1.838 179.372 177.584 -0.083 0.000 1.199 50 A CA 2.062 53.990 52.037 -0.182 0.000 0.615 50 A CB -0.970 17.941 19.000 -0.148 0.000 0.838 50 A HN 0.647 nan 8.150 nan 0.000 0.444 51 D N 0.319 120.704 120.400 -0.024 0.000 2.310 51 D HA 0.084 4.724 4.640 -0.000 0.000 0.212 51 D C 1.586 177.876 176.300 -0.017 0.000 0.965 51 D CA 1.170 55.166 54.000 -0.006 0.000 0.879 51 D CB -0.559 40.250 40.800 0.015 0.000 0.921 51 D HN 0.393 nan 8.370 nan 0.000 0.510 52 A N 0.456 123.260 122.820 -0.026 0.000 2.015 52 A HA 0.063 4.383 4.320 -0.000 0.000 0.219 52 A C 1.511 179.076 177.584 -0.032 0.000 1.163 52 A CA 0.370 52.394 52.037 -0.022 0.000 0.646 52 A CB -0.418 18.570 19.000 -0.021 0.000 0.806 52 A HN 0.258 nan 8.150 nan 0.000 0.448 56 N N 0.465 119.156 118.700 -0.016 0.000 2.416 56 N HA 0.170 4.910 4.740 -0.000 0.000 0.267 56 N C 0.323 175.818 175.510 -0.025 0.000 1.294 56 N CA 0.664 53.703 53.050 -0.018 0.000 0.891 56 N CB 1.450 39.925 38.487 -0.020 0.000 1.238 56 N HN 0.285 nan 8.380 nan 0.000 0.508 57 G N 0.528 109.315 108.800 -0.022 0.000 2.249 57 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.273 57 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.273 57 G C 0.503 175.383 174.900 -0.033 0.000 1.036 57 G CA 0.348 45.433 45.100 -0.024 0.000 0.824 57 G HN 0.522 nan 8.290 nan 0.000 0.504 58 G N -1.716 107.061 108.800 -0.038 0.000 2.568 58 G HA2 0.713 4.673 3.960 -0.000 0.000 0.293 58 G HA3 0.713 4.673 3.960 -0.000 0.000 0.293 58 G C -0.280 174.594 174.900 -0.042 0.000 1.347 58 G CA 0.270 45.341 45.100 -0.049 0.000 1.039 58 G HN 0.541 nan 8.290 nan 0.000 0.523 59 T N -0.218 114.306 114.554 -0.050 0.000 2.856 59 T HA 0.649 4.999 4.350 -0.000 0.000 0.283 59 T C -0.466 174.206 174.700 -0.047 0.000 1.008 59 T CA 0.007 62.085 62.100 -0.037 0.000 0.997 59 T CB 1.575 70.423 68.868 -0.033 0.000 0.992 59 T HN 0.977 nan 8.240 nan 0.000 0.454 60 A N 3.257 126.066 122.820 -0.018 0.000 2.414 60 A HA 0.724 5.044 4.320 -0.000 0.000 0.286 60 A C -1.162 176.472 177.584 0.083 0.000 1.073 60 A CA -0.574 51.457 52.037 -0.009 0.000 0.727 60 A CB 0.430 19.402 19.000 -0.047 0.000 1.215 60 A HN 0.677 nan 8.150 nan 0.000 0.430 61 I N 2.224 122.860 120.570 0.111 0.000 2.312 61 I HA 0.477 4.647 4.170 -0.000 0.000 0.290 61 I C 0.948 177.195 176.117 0.217 0.000 1.008 61 I CA 0.021 61.397 61.300 0.126 0.000 1.226 61 I CB 1.905 39.951 38.000 0.078 0.000 1.371 61 I HN 0.671 nan 8.210 nan 0.000 0.468 62 G N 6.093 114.990 108.800 0.162 0.000 2.329 62 G HA2 0.553 4.513 3.960 -0.000 0.000 0.309 62 G HA3 0.553 4.513 3.960 -0.000 0.000 0.309 62 G C -0.179 174.720 174.900 -0.001 0.000 1.110 62 G CA -0.253 44.879 45.100 0.053 0.000 0.923 62 G HN 0.361 nan 8.290 nan 0.000 0.430 66 S N -1.041 114.675 115.700 0.027 0.000 2.436 66 S HA 0.061 4.531 4.470 -0.000 0.000 0.228 66 S C 1.450 176.084 174.600 0.056 0.000 1.014 66 S CA 0.972 59.192 58.200 0.034 0.000 0.950 66 S CB -0.527 62.689 63.200 0.028 0.000 0.784 66 S HN 0.720 nan 8.310 nan 0.000 0.504 67 G N 1.672 110.515 108.800 0.071 0.000 3.332 67 G HA2 0.356 4.316 3.960 -0.000 0.000 0.242 67 G HA3 0.356 4.316 3.960 -0.000 0.000 0.242 67 G C 0.130 175.156 174.900 0.209 0.000 1.276 67 G CA -0.478 44.701 45.100 0.131 0.000 0.988 67 G HN 0.442 nan 8.290 nan 0.000 0.517 68 L N 0.495 121.814 121.223 0.159 0.000 2.426 68 L HA 0.331 4.671 4.340 -0.000 0.000 0.271 68 L C -0.002 177.075 176.870 0.345 0.000 1.169 68 L CA -0.554 54.400 54.840 0.190 0.000 0.836 68 L CB 0.720 42.835 42.059 0.093 0.000 1.112 68 L HN 0.010 nan 8.230 nan 0.000 0.465 69 F N 0.366 120.309 119.950 -0.012 0.000 2.399 69 F HA 0.218 4.745 4.527 0.000 0.000 0.328 69 F C 0.836 176.624 175.800 -0.021 0.000 1.084 69 F CA -0.934 57.059 58.000 -0.013 0.000 1.053 69 F CB 1.435 40.431 39.000 -0.008 0.000 1.209 69 F HN 0.296 nan 8.300 nan 0.000 0.502 70 S N 1.394 117.141 115.700 0.078 0.000 2.466 70 S HA 0.416 4.886 4.470 -0.000 0.000 0.286 70 S C 0.883 175.512 174.600 0.048 0.000 1.221 70 S CA 0.770 58.983 58.200 0.022 0.000 1.091 70 S CB -0.200 62.985 63.200 -0.025 0.000 0.956 70 S HN 1.011 nan 8.310 nan 0.000 0.501 71 G N 3.456 112.265 108.800 0.016 0.000 2.813 71 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.194 71 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.194 71 G C 0.352 175.268 174.900 0.026 0.000 1.010 71 G CA -0.319 44.785 45.100 0.006 0.000 0.771 71 G HN 0.597 nan 8.290 nan 0.000 0.485 72 E N 0.188 120.418 120.200 0.051 0.000 2.476 72 E HA 0.285 4.635 4.350 -0.000 0.000 0.199 72 E C 2.106 178.721 176.600 0.025 0.000 1.021 72 E CA 0.843 57.270 56.400 0.045 0.000 0.907 72 E CB 1.013 30.740 29.700 0.046 0.000 0.974 72 E HN 0.713 nan 8.360 nan 0.000 0.489 73 V N -3.451 116.463 119.914 0.001 0.000 3.371 73 V HA 0.038 4.158 4.120 -0.000 0.000 0.246 73 V C 2.029 178.095 176.094 -0.046 0.000 1.303 73 V CA -0.058 62.237 62.300 -0.008 0.000 1.156 73 V CB -0.062 31.761 31.823 -0.000 0.000 0.929 73 V HN -0.000 nan 8.190 nan 0.000 0.459 74 V N 1.480 121.318 119.914 -0.127 0.000 2.278 74 V HA -0.262 3.858 4.120 -0.000 0.000 0.251 74 V C 2.275 178.237 176.094 -0.220 0.000 1.062 74 V CA 2.642 64.808 62.300 -0.224 0.000 1.038 74 V CB -1.509 30.065 31.823 -0.415 0.000 0.646 74 V HN 0.728 nan 8.190 nan 0.000 0.447 75 H N 0.254 119.340 119.070 0.028 0.000 2.708 75 H HA 0.308 4.864 4.556 -0.000 0.000 0.309 75 H C 0.464 175.812 175.328 0.034 0.000 1.084 75 H CA -0.010 56.056 56.048 0.029 0.000 1.165 75 H CB -0.232 29.546 29.762 0.027 0.000 1.388 75 H HN 0.502 nan 8.280 nan 0.000 0.553 76 Q N 1.169 121.026 119.800 0.095 0.000 2.271 76 Q HA 0.171 4.511 4.340 -0.000 0.000 0.258 76 Q C -0.004 176.045 176.000 0.082 0.000 0.936 76 Q CA -0.453 55.402 55.803 0.087 0.000 0.909 76 Q CB 2.017 30.788 28.738 0.055 0.000 1.253 76 Q HN 0.165 nan 8.270 nan 0.000 0.440 77 N N 3.699 122.457 118.700 0.097 0.000 2.800 77 N HA 0.375 5.115 4.740 -0.000 0.000 0.240 77 N C -1.492 174.072 175.510 0.089 0.000 1.096 77 N CA -0.040 53.057 53.050 0.078 0.000 0.877 77 N CB 0.192 38.721 38.487 0.070 0.000 1.138 77 N HN 0.451 nan 8.380 nan 0.000 0.509 78 L N 0.644 121.913 121.223 0.078 0.000 2.370 78 L HA 0.449 4.789 4.340 -0.000 0.000 0.266 78 L C 1.506 178.408 176.870 0.054 0.000 1.002 78 L CA -0.696 54.196 54.840 0.086 0.000 0.818 78 L CB 1.950 44.069 42.059 0.100 0.000 1.325 78 L HN 0.148 nan 8.230 nan 0.000 0.418 79 T N -0.281 114.301 114.554 0.047 0.000 2.904 79 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 79 T C 0.268 174.986 174.700 0.030 0.000 1.059 79 T CA 1.143 63.259 62.100 0.028 0.000 1.137 79 T CB 0.000 68.878 68.868 0.016 0.000 0.879 79 T HN 0.645 nan 8.240 nan 0.000 0.467 80 E N -0.271 119.955 120.200 0.043 0.000 2.380 80 E HA 0.427 4.777 4.350 -0.000 0.000 0.281 80 E C -2.261 174.367 176.600 0.046 0.000 0.999 80 E CA -0.834 55.588 56.400 0.037 0.000 0.800 80 E CB 1.315 31.032 29.700 0.028 0.000 1.228 80 E HN 0.008 nan 8.360 nan 0.000 0.436 81 L N 4.930 126.172 121.223 0.033 0.000 2.349 81 L HA 0.598 4.938 4.340 -0.000 0.000 0.278 81 L C -1.683 175.199 176.870 0.020 0.000 0.996 81 L CA -0.542 54.315 54.840 0.027 0.000 0.825 81 L CB 1.308 43.379 42.059 0.020 0.000 1.243 81 L HN 0.618 nan 8.230 nan 0.000 0.412 82 I N 4.511 125.092 120.570 0.018 0.000 2.389 82 I HA 0.391 4.561 4.170 -0.000 0.000 0.288 82 I C -0.119 176.004 176.117 0.010 0.000 0.999 82 I CA -0.544 60.765 61.300 0.015 0.000 1.129 82 I CB 1.655 39.666 38.000 0.019 0.000 1.288 82 I HN 0.588 nan 8.210 nan 0.000 0.444 83 E N 5.576 125.782 120.200 0.010 0.000 2.231 83 E HA 0.587 4.937 4.350 -0.000 0.000 0.277 83 E C -0.859 175.748 176.600 0.012 0.000 0.999 83 E CA -0.593 55.813 56.400 0.010 0.000 0.827 83 E CB 2.631 32.339 29.700 0.013 0.000 1.101 83 E HN 0.453 nan 8.360 nan 0.000 0.393 84 V N -0.356 119.565 119.914 0.012 0.000 3.159 84 V HA 0.517 4.637 4.120 -0.000 0.000 0.308 84 V C -1.012 175.092 176.094 0.018 0.000 1.190 84 V CA -1.247 61.062 62.300 0.014 0.000 1.037 84 V CB 2.245 34.075 31.823 0.012 0.000 1.060 84 V HN 0.508 nan 8.190 nan 0.000 0.437 85 N N 1.794 120.507 118.700 0.022 0.000 2.425 85 N HA 0.696 5.436 4.740 -0.000 0.000 0.268 85 N C 0.321 175.850 175.510 0.031 0.000 0.991 85 N CA 0.852 53.916 53.050 0.025 0.000 0.931 85 N CB 1.390 39.891 38.487 0.023 0.000 1.130 85 N HN 1.687 nan 8.380 nan 0.000 0.493 89 E N 1.606 121.840 120.200 0.057 0.000 2.085 89 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 89 E C 2.247 178.822 176.600 -0.042 0.000 0.994 89 E CA 1.314 57.717 56.400 0.005 0.000 0.801 89 E CB 0.118 29.846 29.700 0.047 0.000 0.743 89 E HN 0.252 nan 8.360 nan 0.000 0.453 90 R N 0.830 121.315 120.500 -0.025 0.000 2.066 90 R HA -0.120 4.220 4.340 -0.000 0.000 0.232 90 R C 2.127 178.405 176.300 -0.037 0.000 1.131 90 R CA 1.443 57.531 56.100 -0.020 0.000 0.955 90 R CB 0.069 30.364 30.300 -0.008 0.000 0.851 90 R HN -0.013 nan 8.270 nan 0.000 0.432 91 K N -0.229 120.127 120.400 -0.073 0.000 2.097 91 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 91 K C 2.041 178.583 176.600 -0.096 0.000 1.049 91 K CA 1.408 57.648 56.287 -0.078 0.000 0.933 91 K CB -0.109 32.319 32.500 -0.120 0.000 0.717 91 K HN 0.196 nan 8.250 nan 0.000 0.442 92 A N 1.716 124.420 122.820 -0.193 0.000 1.873 92 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 92 A C 1.355 178.907 177.584 -0.053 0.000 1.186 92 A CA 0.974 52.908 52.037 -0.172 0.000 0.616 92 A CB -0.228 18.610 19.000 -0.269 0.000 0.823 92 A HN 0.089 nan 8.150 nan 0.000 0.442 96 E N 1.789 122.032 120.200 0.072 0.000 2.077 96 E HA -0.061 4.289 4.350 -0.000 0.000 0.193 96 E C 1.271 177.890 176.600 0.031 0.000 0.989 96 E CA 1.119 57.550 56.400 0.051 0.000 0.800 96 E CB -0.122 29.596 29.700 0.031 0.000 0.746 96 E HN 0.490 nan 8.360 nan 0.000 0.452 97 L N 0.504 121.739 121.223 0.020 0.000 2.599 97 L HA 0.159 4.499 4.340 -0.000 0.000 0.230 97 L C 0.847 177.691 176.870 -0.044 0.000 1.141 97 L CA -0.104 54.735 54.840 -0.002 0.000 0.877 97 L CB 0.038 42.104 42.059 0.012 0.000 1.009 97 L HN 0.029 nan 8.230 nan 0.000 0.447 98 A N -0.562 122.208 122.820 -0.084 0.000 2.324 98 A HA 0.362 4.682 4.320 -0.000 0.000 0.330 98 A C 0.088 177.527 177.584 -0.242 0.000 1.165 98 A CA -0.583 51.323 52.037 -0.219 0.000 0.813 98 A CB 0.790 19.531 19.000 -0.432 0.000 1.197 98 A HN 0.040 nan 8.150 nan 0.000 0.484 99 D N 1.149 121.409 120.400 -0.233 0.000 2.355 99 D HA 0.230 4.870 4.640 -0.000 0.000 0.206 99 D C 0.884 177.053 176.300 -0.218 0.000 1.010 99 D CA 1.533 55.427 54.000 -0.178 0.000 0.875 99 D CB 0.703 41.426 40.800 -0.129 0.000 0.966 99 D HN 0.707 nan 8.370 nan 0.000 0.512 100 G N -0.613 107.977 108.800 -0.350 0.000 2.687 100 G HA2 0.537 4.497 3.960 -0.000 0.000 0.291 100 G HA3 0.537 4.497 3.960 -0.000 0.000 0.291 100 G C -1.779 172.773 174.900 -0.579 0.000 1.420 100 G CA -0.679 44.229 45.100 -0.320 0.000 0.796 100 G HN -0.080 nan 8.290 nan 0.000 0.485 101 F N -0.321 119.618 119.950 -0.018 0.000 2.561 101 F HA 0.666 5.193 4.527 -0.000 0.000 0.313 101 F C 0.014 175.709 175.800 -0.175 0.000 1.126 101 F CA -0.637 57.322 58.000 -0.068 0.000 0.918 101 F CB 2.437 41.455 39.000 0.030 0.000 1.199 101 F HN 0.175 nan 8.300 nan 0.000 0.444 102 I N 1.792 122.278 120.570 -0.141 0.000 2.545 102 I HA 0.484 4.654 4.170 -0.000 0.000 0.292 102 I C -0.319 175.468 176.117 -0.550 0.000 1.040 102 I CA -0.487 60.658 61.300 -0.258 0.000 1.068 102 I CB 2.309 40.178 38.000 -0.219 0.000 1.251 102 I HN 0.584 nan 8.210 nan 0.000 0.424 106 G N -1.024 107.366 108.800 -0.683 0.000 2.320 106 G HA2 0.560 4.520 3.960 -0.000 0.000 0.296 106 G HA3 0.560 4.520 3.960 -0.000 0.000 0.296 106 G C -0.736 173.991 174.900 -0.287 0.000 1.306 106 G CA 0.168 45.047 45.100 -0.368 0.000 0.836 106 G HN 0.735 nan 8.290 nan 0.000 0.517 107 G N -1.376 107.317 108.800 -0.179 0.000 2.940 107 G HA2 0.526 4.486 3.960 -0.000 0.000 0.164 107 G HA3 0.526 4.486 3.960 -0.000 0.000 0.164 107 G C 0.874 175.769 174.900 -0.008 0.000 1.326 107 G CA -0.145 44.869 45.100 -0.144 0.000 1.020 107 G HN 0.417 nan 8.290 nan 0.000 0.586 108 F N 1.188 121.273 119.950 0.225 0.000 2.085 108 F HA -0.122 4.405 4.527 -0.000 0.000 0.299 108 F C 2.897 178.790 175.800 0.155 0.000 1.096 108 F CA 1.867 60.003 58.000 0.227 0.000 1.227 108 F CB -0.842 38.238 39.000 0.133 0.000 0.983 108 F HN 0.392 nan 8.300 nan 0.000 0.482 109 G N -1.292 107.662 108.800 0.258 0.000 2.421 109 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 109 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 109 G C 1.728 176.652 174.900 0.039 0.000 1.171 109 G CA 1.406 46.582 45.100 0.127 0.000 0.775 109 G HN 0.335 nan 8.290 nan 0.000 0.543 110 T N 0.251 114.803 114.554 -0.004 0.000 2.788 110 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 110 T C 2.094 176.721 174.700 -0.122 0.000 1.044 110 T CA 1.150 63.213 62.100 -0.061 0.000 1.139 110 T CB -0.299 68.521 68.868 -0.079 0.000 0.867 110 T HN 0.332 nan 8.240 nan 0.000 0.454 111 Y N 1.388 121.699 120.300 0.019 0.000 2.293 111 Y HA -0.008 4.542 4.550 -0.000 0.000 0.291 111 Y C 2.616 178.466 175.900 -0.084 0.000 1.137 111 Y CA 0.512 58.551 58.100 -0.101 0.000 1.202 111 Y CB -0.215 38.255 38.460 0.018 0.000 0.990 111 Y HN 0.124 nan 8.280 nan 0.000 0.537 112 E N 0.951 121.267 120.200 0.194 0.000 2.106 112 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 112 E C 1.628 178.228 176.600 -0.001 0.000 0.984 112 E CA 1.254 57.759 56.400 0.174 0.000 0.806 112 E CB 0.063 29.850 29.700 0.144 0.000 0.750 112 E HN 0.597 nan 8.360 nan 0.000 0.458 113 E N 0.675 120.745 120.200 -0.217 0.000 2.028 113 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 113 E C 2.384 178.707 176.600 -0.461 0.000 0.988 113 E CA 0.545 56.628 56.400 -0.529 0.000 0.799 113 E CB -0.207 28.764 29.700 -1.216 0.000 0.755 113 E HN 0.225 nan 8.360 nan 0.000 0.447 114 L N 0.389 121.403 121.223 -0.348 0.000 1.997 114 L HA -0.251 4.089 4.340 -0.000 0.000 0.216 114 L C 2.381 179.181 176.870 -0.117 0.000 1.074 114 L CA 1.635 56.407 54.840 -0.113 0.000 0.763 114 L CB -0.272 41.688 42.059 -0.165 0.000 0.890 114 L HN 0.133 nan 8.230 nan 0.000 0.434 115 F N -0.117 119.856 119.950 0.039 0.000 2.234 115 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 115 F C 2.682 178.464 175.800 -0.030 0.000 1.087 115 F CA 0.819 58.821 58.000 0.004 0.000 1.340 115 F CB -0.627 38.383 39.000 0.017 0.000 1.031 115 F HN 0.142 nan 8.300 nan 0.000 0.500 116 E N 0.409 120.688 120.200 0.132 0.000 2.077 116 E HA -0.139 4.210 4.350 -0.000 0.000 0.193 116 E C 2.504 179.181 176.600 0.127 0.000 0.989 116 E CA 1.178 57.650 56.400 0.119 0.000 0.800 116 E CB -0.365 29.369 29.700 0.057 0.000 0.746 116 E HN 0.212 nan 8.360 nan 0.000 0.452 117 V N 1.333 121.239 119.914 -0.013 0.000 2.307 117 V HA -0.218 3.902 4.120 -0.000 0.000 0.245 117 V C 2.601 178.709 176.094 0.022 0.000 1.045 117 V CA 1.212 63.452 62.300 -0.099 0.000 1.024 117 V CB -0.452 31.173 31.823 -0.330 0.000 0.651 117 V HN 0.233 nan 8.190 nan 0.000 0.449 118 L N -0.807 120.443 121.223 0.046 0.000 2.450 118 L HA -0.213 4.127 4.340 -0.000 0.000 0.224 118 L C 2.452 179.357 176.870 0.058 0.000 1.149 118 L CA 0.929 55.814 54.840 0.074 0.000 0.816 118 L CB -0.411 41.693 42.059 0.074 0.000 0.932 118 L HN 0.484 nan 8.230 nan 0.000 0.449 119 C N -0.823 118.493 119.300 0.026 0.000 2.466 119 C HA -0.155 4.305 4.460 -0.000 0.000 0.278 119 C C 1.936 176.770 174.990 -0.260 0.000 1.288 119 C CA 0.401 59.325 59.018 -0.157 0.000 1.722 119 C CB -0.760 26.843 27.740 -0.228 0.000 2.017 119 C HN 0.720 nan 8.230 nan 0.000 0.488 120 W N -0.217 121.127 121.300 0.072 0.000 3.132 120 W HA 0.435 5.095 4.660 -0.000 0.000 0.364 120 W C 1.977 178.555 176.519 0.099 0.000 1.129 120 W CA 0.394 57.785 57.345 0.077 0.000 1.815 120 W CB -0.428 29.062 29.460 0.050 0.000 1.099 120 W HN 0.233 nan 8.180 nan 0.000 0.605 121 A N 0.006 122.993 122.820 0.279 0.000 2.131 121 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 121 A C 1.464 179.165 177.584 0.195 0.000 1.158 121 A CA 1.152 53.336 52.037 0.245 0.000 0.665 121 A CB -0.245 18.896 19.000 0.235 0.000 0.795 121 A HN 0.387 nan 8.150 nan 0.000 0.460 122 Q N -0.328 119.571 119.800 0.164 0.000 2.647 122 Q HA 0.478 4.818 4.340 -0.000 0.000 0.400 122 Q C -1.450 174.610 176.000 0.100 0.000 0.959 122 Q CA -0.322 55.519 55.803 0.063 0.000 1.079 122 Q CB 0.224 28.892 28.738 -0.116 0.000 1.351 122 Q HN 0.702 nan 8.270 nan 0.000 0.411 123 I N -3.377 117.283 120.570 0.150 0.000 2.610 123 I HA 0.888 5.058 4.170 -0.000 0.000 0.289 123 I C 0.073 176.261 176.117 0.119 0.000 1.163 123 I CA -0.438 60.951 61.300 0.149 0.000 1.044 123 I CB 1.713 39.855 38.000 0.237 0.000 1.251 123 I HN 0.239 nan 8.210 nan 0.000 0.424 124 G N 3.797 112.646 108.800 0.081 0.000 2.451 124 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.208 124 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.208 124 G C -0.117 174.817 174.900 0.057 0.000 1.248 124 G CA 0.079 45.206 45.100 0.045 0.000 0.989 124 G HN 1.166 nan 8.290 nan 0.000 0.559 125 I N -1.362 119.239 120.570 0.051 0.000 3.196 125 I HA 0.223 4.393 4.170 -0.000 0.000 0.248 125 I C 2.252 178.484 176.117 0.193 0.000 1.105 125 I CA 1.082 62.447 61.300 0.108 0.000 1.482 125 I CB -0.306 37.765 38.000 0.118 0.000 1.400 125 I HN 0.779 nan 8.210 nan 0.000 0.464 126 H N 1.420 120.528 119.070 0.064 0.000 2.314 126 H HA -0.286 4.269 4.556 -0.000 0.000 0.288 126 H C 0.097 175.487 175.328 0.103 0.000 1.091 126 H CA 1.470 57.561 56.048 0.071 0.000 1.155 126 H CB -0.501 29.306 29.762 0.075 0.000 1.362 126 H HN 0.428 nan 8.280 nan 0.000 0.530 127 Q N 1.169 121.141 119.800 0.286 0.000 2.474 127 Q HA -0.161 4.179 4.340 -0.000 0.000 0.282 127 Q C -0.922 175.260 176.000 0.305 0.000 1.323 127 Q CA 0.309 56.273 55.803 0.268 0.000 0.820 127 Q CB -0.153 28.729 28.738 0.239 0.000 0.914 127 Q HN 0.453 nan 8.270 nan 0.000 0.304 128 K N 3.212 123.796 120.400 0.306 0.000 2.106 128 K HA 0.579 4.899 4.320 -0.000 0.000 0.246 128 K C -2.155 174.629 176.600 0.307 0.000 0.987 128 K CA -1.746 54.707 56.287 0.276 0.000 0.904 128 K CB 0.759 33.367 32.500 0.179 0.000 1.071 128 K HN 0.242 nan 8.250 nan 0.000 0.453 129 P HA 0.186 nan 4.420 nan 0.000 0.275 129 P C -0.779 176.622 177.300 0.170 0.000 1.227 129 P CA 0.039 63.221 63.100 0.138 0.000 0.781 129 P CB 0.662 32.447 31.700 0.140 0.000 0.906 130 I N 1.757 122.400 120.570 0.123 0.000 2.389 130 I HA 0.455 4.625 4.170 -0.000 0.000 0.288 130 I C 0.754 176.907 176.117 0.060 0.000 0.999 130 I CA -0.463 60.911 61.300 0.125 0.000 1.129 130 I CB 1.976 40.025 38.000 0.080 0.000 1.288 130 I HN 0.366 nan 8.210 nan 0.000 0.444 131 G N 6.776 115.589 108.800 0.023 0.000 2.461 131 G HA2 0.704 4.664 3.960 -0.000 0.000 0.323 131 G HA3 0.704 4.664 3.960 -0.000 0.000 0.323 131 G C -0.941 173.884 174.900 -0.125 0.000 1.229 131 G CA -0.529 44.564 45.100 -0.011 0.000 0.941 131 G HN 0.452 nan 8.290 nan 0.000 0.477 132 L N 2.445 123.584 121.223 -0.139 0.000 2.283 132 L HA 0.198 4.538 4.340 -0.000 0.000 0.281 132 L C -0.629 176.256 176.870 0.024 0.000 1.033 132 L CA -1.019 53.634 54.840 -0.313 0.000 0.848 132 L CB 1.186 42.974 42.059 -0.452 0.000 1.226 132 L HN 0.544 nan 8.230 nan 0.000 0.429 133 Y N 3.393 123.672 120.300 -0.035 0.000 2.576 133 Y HA -0.016 4.534 4.550 -0.000 0.000 0.348 133 Y C 1.025 177.097 175.900 0.287 0.000 1.212 133 Y CA -0.456 57.700 58.100 0.094 0.000 1.683 133 Y CB -0.248 38.246 38.460 0.058 0.000 1.484 133 Y HN 0.501 nan 8.280 nan 0.000 0.477 134 N N 3.914 122.724 118.700 0.184 0.000 3.167 134 N HA -0.019 4.721 4.740 -0.000 0.000 0.318 134 N C 1.057 176.576 175.510 0.015 0.000 1.268 134 N CA 0.245 53.430 53.050 0.225 0.000 1.197 134 N CB -0.217 38.385 38.487 0.192 0.000 1.464 134 N HN 0.490 nan 8.380 nan 0.000 0.555 135 V N 0.853 120.706 119.914 -0.102 0.000 2.232 135 V HA -0.337 3.783 4.120 -0.000 0.000 0.254 135 V C 0.884 176.947 176.094 -0.052 0.000 1.058 135 V CA 1.786 63.997 62.300 -0.149 0.000 1.048 135 V CB -0.352 31.483 31.823 0.020 0.000 0.668 135 V HN 0.649 nan 8.190 nan 0.000 0.462 136 N N -0.251 118.496 118.700 0.079 0.000 2.699 136 N HA 0.395 5.135 4.740 -0.000 0.000 0.317 136 N C 0.693 176.250 175.510 0.078 0.000 1.661 136 N CA 0.765 53.833 53.050 0.030 0.000 0.979 136 N CB 0.484 38.963 38.487 -0.014 0.000 1.329 136 N HN 0.689 nan 8.380 nan 0.000 0.497 137 G N 0.292 109.136 108.800 0.074 0.000 2.168 137 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.257 137 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.257 137 G C 0.913 175.855 174.900 0.070 0.000 0.997 137 G CA 0.676 45.816 45.100 0.068 0.000 0.708 137 G HN 0.506 nan 8.290 nan 0.000 0.520 138 Y N 0.144 120.431 120.300 -0.022 0.000 2.069 138 Y HA -0.071 4.479 4.550 -0.000 0.000 0.278 138 Y C 2.187 177.945 175.900 -0.236 0.000 1.175 138 Y CA 2.639 60.639 58.100 -0.166 0.000 1.134 138 Y CB -0.335 37.927 38.460 -0.329 0.000 0.965 138 Y HN 0.284 nan 8.280 nan 0.000 0.498 139 F N 0.722 120.749 119.950 0.129 0.000 2.795 139 F HA 0.025 4.552 4.527 -0.000 0.000 0.303 139 F C 1.882 177.695 175.800 0.022 0.000 1.186 139 F CA 0.380 58.427 58.000 0.077 0.000 1.415 139 F CB -0.483 38.592 39.000 0.125 0.000 1.106 139 F HN 0.181 nan 8.300 nan 0.000 0.558 140 E N 0.344 120.598 120.200 0.091 0.000 2.051 140 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 140 E C -0.912 175.710 176.600 0.036 0.000 0.991 140 E CA 0.570 57.006 56.400 0.059 0.000 0.799 140 E CB -1.214 28.496 29.700 0.016 0.000 0.748 140 E HN 0.291 nan 8.360 nan 0.000 0.449 147 K N 0.135 120.600 120.400 0.108 0.000 2.009 147 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 147 K C 2.035 178.717 176.600 0.136 0.000 1.049 147 K CA 2.436 58.785 56.287 0.103 0.000 0.929 147 K CB -0.307 32.251 32.500 0.097 0.000 0.714 147 K HN 0.548 nan 8.250 nan 0.000 0.440 148 Y N 1.666 121.986 120.300 0.033 0.000 2.256 148 Y HA -0.231 4.319 4.550 -0.000 0.000 0.288 148 Y C 2.604 178.540 175.900 0.059 0.000 1.155 148 Y CA 1.397 59.519 58.100 0.036 0.000 1.203 148 Y CB -0.365 38.112 38.460 0.029 0.000 0.980 148 Y HN 0.020 nan 8.280 nan 0.000 0.530 149 S N -0.411 115.307 115.700 0.030 0.000 2.387 149 S HA -0.110 4.360 4.470 -0.000 0.000 0.226 149 S C 2.004 176.598 174.600 -0.009 0.000 1.026 149 S CA 1.371 59.568 58.200 -0.005 0.000 0.972 149 S CB -0.492 62.729 63.200 0.034 0.000 0.814 149 S HN 0.517 nan 8.310 nan 0.000 0.477 150 I N 1.288 121.856 120.570 -0.002 0.000 2.353 150 I HA -0.136 4.034 4.170 -0.000 0.000 0.248 150 I C 2.782 178.865 176.117 -0.058 0.000 1.119 150 I CA 1.329 62.624 61.300 -0.009 0.000 1.417 150 I CB -0.388 37.627 38.000 0.025 0.000 1.078 150 I HN 0.464 nan 8.210 nan 0.000 0.421 151 Q N 1.032 120.795 119.800 -0.061 0.000 2.124 151 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 151 Q C 1.483 177.378 176.000 -0.175 0.000 0.977 151 Q CA 1.370 57.125 55.803 -0.080 0.000 0.850 151 Q CB 0.140 28.869 28.738 -0.014 0.000 0.901 151 Q HN 0.378 nan 8.270 nan 0.000 0.429 152 E N -0.633 119.399 120.200 -0.281 0.000 2.502 152 E HA 0.064 4.414 4.350 -0.000 0.000 0.194 152 E C 0.767 177.043 176.600 -0.541 0.000 1.062 152 E CA 0.707 56.887 56.400 -0.368 0.000 0.867 152 E CB 0.435 29.924 29.700 -0.351 0.000 0.888 152 E HN 0.589 nan 8.360 nan 0.000 0.510 153 G N 0.921 109.497 108.800 -0.374 0.000 2.147 153 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.244 153 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.244 153 G C 0.491 175.120 174.900 -0.452 0.000 1.005 153 G CA 0.303 45.172 45.100 -0.385 0.000 0.713 153 G HN 0.285 nan 8.290 nan 0.000 0.515 154 F N 0.935 120.822 119.950 -0.106 0.000 2.656 154 F HA 0.413 4.940 4.527 -0.000 0.000 0.291 154 F C 1.617 177.368 175.800 -0.083 0.000 1.122 154 F CA 0.824 58.764 58.000 -0.101 0.000 1.427 154 F CB 0.596 39.517 39.000 -0.132 0.000 1.125 154 F HN 0.169 nan 8.300 nan 0.000 0.583 155 S N -0.676 115.077 115.700 0.089 0.000 2.715 155 S HA 0.481 4.951 4.470 -0.000 0.000 0.307 155 S C -0.744 173.914 174.600 0.096 0.000 1.119 155 S CA -0.745 57.493 58.200 0.063 0.000 0.937 155 S CB 1.462 64.657 63.200 -0.008 0.000 1.150 155 S HN -0.077 nan 8.310 nan 0.000 0.521 156 N N 1.417 120.249 118.700 0.219 0.000 2.417 156 N HA 0.321 5.061 4.740 -0.000 0.000 0.300 156 N C 0.711 176.312 175.510 0.151 0.000 1.102 156 N CA -0.669 52.472 53.050 0.151 0.000 0.886 156 N CB 0.791 39.341 38.487 0.106 0.000 1.203 156 N HN 0.512 nan 8.380 nan 0.000 0.496 157 E N 0.652 120.896 120.200 0.073 0.000 2.118 157 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 157 E C 1.071 177.705 176.600 0.058 0.000 0.992 157 E CA 1.164 57.600 56.400 0.061 0.000 0.804 157 E CB -0.044 29.676 29.700 0.034 0.000 0.741 157 E HN 0.528 nan 8.360 nan 0.000 0.458 158 S N 0.593 116.306 115.700 0.021 0.000 2.400 158 S HA -0.227 4.242 4.470 -0.000 0.000 0.234 158 S C 1.697 176.275 174.600 -0.036 0.000 1.049 158 S CA 1.221 59.406 58.200 -0.024 0.000 1.039 158 S CB -0.563 62.583 63.200 -0.090 0.000 0.856 158 S HN 0.395 nan 8.310 nan 0.000 0.465 159 H N 1.059 120.140 119.070 0.017 0.000 2.352 159 H HA 0.028 4.584 4.556 -0.000 0.000 0.299 159 H C 2.231 177.536 175.328 -0.038 0.000 1.097 159 H CA 1.282 57.331 56.048 0.001 0.000 1.311 159 H CB -0.550 29.219 29.762 0.011 0.000 1.377 159 H HN 0.320 nan 8.280 nan 0.000 0.504 160 L N 1.083 122.365 121.223 0.098 0.000 2.081 160 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 160 L C 2.562 179.387 176.870 -0.075 0.000 1.080 160 L CA 1.788 56.634 54.840 0.010 0.000 0.754 160 L CB -0.317 41.755 42.059 0.023 0.000 0.893 160 L HN 0.349 nan 8.230 nan 0.000 0.433 161 K N 0.076 120.451 120.400 -0.041 0.000 2.515 161 K HA -0.168 4.152 4.320 -0.000 0.000 0.196 161 K C 1.799 178.256 176.600 -0.238 0.000 1.038 161 K CA 1.196 57.454 56.287 -0.048 0.000 0.967 161 K CB -0.046 32.503 32.500 0.083 0.000 0.780 161 K HN 0.368 nan 8.250 nan 0.000 0.483 162 L N 0.848 121.896 121.223 -0.291 0.000 2.556 162 L HA 0.349 4.689 4.340 -0.000 0.000 0.226 162 L C 0.260 176.813 176.870 -0.528 0.000 1.089 162 L CA -0.192 54.364 54.840 -0.473 0.000 0.864 162 L CB 0.477 42.441 42.059 -0.158 0.000 1.067 162 L HN 0.120 nan 8.230 nan 0.000 0.477 163 I N 0.636 120.933 120.570 -0.456 0.000 2.315 163 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 163 I C -0.546 175.222 176.117 -0.581 0.000 1.006 163 I CA -0.444 60.628 61.300 -0.381 0.000 1.265 163 I CB 0.734 38.633 38.000 -0.169 0.000 1.387 163 I HN 0.026 nan 8.210 nan 0.000 0.475 164 H N 4.141 123.158 119.070 -0.087 0.000 2.469 164 H HA 0.444 5.000 4.556 -0.000 0.000 0.342 164 H C -0.676 174.632 175.328 -0.033 0.000 1.115 164 H CA -0.566 55.451 56.048 -0.052 0.000 1.204 164 H CB 2.310 32.040 29.762 -0.053 0.000 1.492 164 H HN 0.449 nan 8.280 nan 0.000 0.499 165 S N 2.045 117.794 115.700 0.081 0.000 2.594 165 S HA 0.533 5.003 4.470 -0.000 0.000 0.296 165 S C -0.839 173.811 174.600 0.084 0.000 1.124 165 S CA -0.480 57.761 58.200 0.068 0.000 1.011 165 S CB 1.156 64.390 63.200 0.055 0.000 1.016 165 S HN 0.703 nan 8.310 nan 0.000 0.485 166 S N 2.055 117.812 115.700 0.094 0.000 2.567 166 S HA 0.504 4.974 4.470 -0.000 0.000 0.270 166 S C 0.121 174.750 174.600 0.048 0.000 1.152 166 S CA 0.070 58.312 58.200 0.071 0.000 0.835 166 S CB 1.143 64.384 63.200 0.069 0.000 1.115 166 S HN 1.179 nan 8.310 nan 0.000 0.459 167 S N 1.696 117.382 115.700 -0.025 0.000 2.557 167 S HA 0.369 4.839 4.470 -0.000 0.000 0.223 167 S C 0.039 174.590 174.600 -0.081 0.000 0.969 167 S CA -0.557 57.538 58.200 -0.175 0.000 0.927 167 S CB -0.081 63.018 63.200 -0.168 0.000 0.806 167 S HN 0.569 nan 8.310 nan 0.000 0.489 168 R N 1.489 122.010 120.500 0.035 0.000 2.338 168 R HA 0.404 4.744 4.340 -0.000 0.000 0.317 168 R C -2.558 173.772 176.300 0.049 0.000 0.968 168 R CA -2.427 53.691 56.100 0.030 0.000 0.849 168 R CB 0.526 30.807 30.300 -0.032 0.000 1.128 168 R HN 0.039 nan 8.270 nan 0.000 0.448 169 P HA -0.219 nan 4.420 nan 0.000 0.215 169 P C 0.753 177.760 177.300 -0.488 0.000 1.157 169 P CA 1.491 64.461 63.100 -0.216 0.000 0.874 169 P CB 0.279 31.797 31.700 -0.305 0.000 0.790 170 D N -0.535 119.415 120.400 -0.750 0.000 2.149 170 D HA -0.170 4.470 4.640 -0.000 0.000 0.201 170 D C 1.862 178.069 176.300 -0.155 0.000 0.972 170 D CA 1.006 54.647 54.000 -0.597 0.000 0.835 170 D CB -0.995 39.521 40.800 -0.473 0.000 0.966 170 D HN 0.238 nan 8.370 nan 0.000 0.476 171 E N 0.179 120.311 120.200 -0.113 0.000 2.150 171 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 171 E C 2.286 178.882 176.600 -0.007 0.000 0.985 171 E CA 0.159 56.540 56.400 -0.031 0.000 0.814 171 E CB 0.061 29.752 29.700 -0.014 0.000 0.752 171 E HN 0.260 nan 8.360 nan 0.000 0.466 172 L N 0.564 121.785 121.223 -0.003 0.000 2.044 172 L HA -0.116 4.224 4.340 -0.000 0.000 0.205 172 L C 2.257 179.117 176.870 -0.016 0.000 1.075 172 L CA 0.941 55.794 54.840 0.021 0.000 0.747 172 L CB -0.102 41.996 42.059 0.067 0.000 0.903 172 L HN 0.208 nan 8.230 nan 0.000 0.435 173 I N -0.545 120.022 120.570 -0.006 0.000 2.493 173 I HA -0.265 3.905 4.170 -0.000 0.000 0.254 173 I C 2.266 178.368 176.117 -0.025 0.000 1.160 173 I CA 0.965 62.265 61.300 0.000 0.000 1.445 173 I CB -0.289 37.769 38.000 0.096 0.000 1.086 173 I HN 0.340 nan 8.210 nan 0.000 0.433 174 E N 0.701 120.902 120.200 0.001 0.000 2.072 174 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 174 E C 1.008 177.571 176.600 -0.061 0.000 0.985 174 E CA 0.733 57.133 56.400 -0.001 0.000 0.801 174 E CB 0.070 29.788 29.700 0.031 0.000 0.750 174 E HN 0.565 nan 8.360 nan 0.000 0.452 178 N N -0.336 118.167 118.700 -0.329 0.000 2.084 178 N HA -0.166 4.574 4.740 -0.000 0.000 0.190 178 N C 1.545 176.996 175.510 -0.099 0.000 1.030 178 N CA 1.821 54.799 53.050 -0.120 0.000 0.849 178 N CB -0.297 38.215 38.487 0.043 0.000 1.012 178 N HN 0.409 nan 8.380 nan 0.000 0.423 179 Y N 0.591 120.769 120.300 -0.202 0.000 2.403 179 Y HA -0.113 4.437 4.550 -0.000 0.000 0.291 179 Y C 2.129 177.977 175.900 -0.086 0.000 1.143 179 Y CA 1.648 59.699 58.100 -0.082 0.000 1.257 179 Y CB -0.380 38.058 38.460 -0.037 0.000 0.984 179 Y HN 0.238 nan 8.280 nan 0.000 0.550 180 S N -1.521 114.028 115.700 -0.251 0.000 2.558 180 S HA 0.048 4.518 4.470 -0.000 0.000 0.217 180 S C -0.086 174.388 174.600 -0.211 0.000 0.975 180 S CA -0.435 57.601 58.200 -0.275 0.000 0.912 180 S CB -0.711 62.342 63.200 -0.245 0.000 0.776 180 S HN 0.243 nan 8.310 nan 0.000 0.526 181 Y N 2.925 123.162 120.300 -0.104 0.000 2.301 181 Y HA 0.577 5.127 4.550 -0.000 0.000 0.328 181 Y C -1.942 173.901 175.900 -0.095 0.000 1.242 181 Y CA -2.917 55.135 58.100 -0.081 0.000 1.323 181 Y CB -0.669 37.760 38.460 -0.051 0.000 1.266 181 Y HN 0.089 nan 8.280 nan 0.000 0.527 182 P HA 0.152 nan 4.420 nan 0.000 0.269 182 P C -0.291 177.019 177.300 0.017 0.000 1.215 182 P CA -0.215 62.901 63.100 0.027 0.000 0.780 182 P CB 0.755 32.463 31.700 0.013 0.000 0.898 183 I N 1.472 122.042 120.570 -0.001 0.000 3.078 183 I HA 0.358 4.528 4.170 -0.000 0.000 0.318 183 I C -0.423 175.693 176.117 -0.002 0.000 1.016 183 I CA -0.764 60.536 61.300 0.001 0.000 1.130 183 I CB 0.736 38.734 38.000 -0.003 0.000 1.397 183 I HN 0.141 nan 8.210 nan 0.000 0.570 184 L N 0.000 121.223 121.223 -0.000 0.000 2.949 184 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 184 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 184 L CB 0.000 42.055 42.059 -0.006 0.000 0.961 184 L HN 0.000 nan 8.230 nan 0.000 0.502