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 3m85_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRFVMPGDRI GSAEEYVKGE GVYEEGGELF AAVAGKLIIK DRVAKVESIS DATA SEQUENCE PIPEIVKGDV VLGRVVDLRN SIALIEVSSK KGENRGPSNR GIGILHVSNV DATA SEQUENCE DEGYVKEISE AVGYLDILKA RVIGDNLRLS TKEEEMGVLR ALCSNCKTEM DATA SEQUENCE VREGDILKCP ECGRVEKRKI STDYGKGEW 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.068 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.649 32.600 0.082 0.000 1.302 2 R N 2.531 123.074 120.500 0.073 0.000 2.246 2 R HA 0.199 4.539 4.340 -0.000 0.000 0.199 2 R C 0.184 176.527 176.300 0.072 0.000 0.984 2 R CA 0.168 56.295 56.100 0.046 0.000 1.015 2 R CB 0.237 30.554 30.300 0.028 0.000 0.930 2 R HN 0.623 nan 8.270 nan 0.000 0.475 3 F N 2.344 122.285 119.950 -0.016 0.000 2.623 3 F HA -0.016 4.511 4.527 -0.000 0.000 0.383 3 F C 0.080 175.875 175.800 -0.009 0.000 1.077 3 F CA -0.317 57.677 58.000 -0.010 0.000 1.268 3 F CB 0.514 39.511 39.000 -0.005 0.000 1.053 3 F HN -0.271 nan 8.300 nan 0.000 0.571 4 V N 5.929 125.345 119.914 -0.829 0.000 2.914 4 V HA 0.615 4.735 4.120 -0.000 0.000 0.314 4 V C -0.600 174.947 176.094 -0.912 0.000 1.084 4 V CA -1.292 60.597 62.300 -0.686 0.000 0.963 4 V CB 2.077 33.712 31.823 -0.312 0.000 1.025 4 V HN 0.808 nan 8.190 nan 0.000 0.432 5 M N 2.353 121.646 119.600 -0.512 0.000 2.598 5 M HA 0.584 5.064 4.480 -0.000 0.000 0.317 5 M C -2.703 173.533 176.300 -0.107 0.000 1.201 5 M CA -2.084 53.052 55.300 -0.273 0.000 0.971 5 M CB 1.581 34.116 32.600 -0.108 0.000 1.657 5 M HN 0.463 nan 8.290 nan 0.000 0.470 6 P HA 0.134 nan 4.420 nan 0.000 0.266 6 P C 0.715 178.055 177.300 0.067 0.000 1.195 6 P CA 0.924 64.049 63.100 0.040 0.000 0.768 6 P CB 0.394 32.118 31.700 0.040 0.000 0.838 7 G N 1.450 110.335 108.800 0.142 0.000 2.195 7 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.246 7 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.246 7 G C -0.239 174.794 174.900 0.222 0.000 0.984 7 G CA -0.296 44.888 45.100 0.140 0.000 0.633 7 G HN 0.512 nan 8.290 nan 0.000 0.525 8 D N 0.434 120.927 120.400 0.154 0.000 2.308 8 D HA 0.441 5.080 4.640 -0.000 0.000 0.251 8 D C 0.821 177.173 176.300 0.086 0.000 1.127 8 D CA -0.317 53.743 54.000 0.100 0.000 0.876 8 D CB 0.856 41.643 40.800 -0.021 0.000 1.176 8 D HN 0.399 nan 8.370 nan 0.000 0.446 9 R N 2.736 123.240 120.500 0.006 0.000 2.449 9 R HA 0.132 4.472 4.340 -0.000 0.000 0.296 9 R C 0.840 176.986 176.300 -0.256 0.000 1.047 9 R CA 0.109 56.029 56.100 -0.300 0.000 1.018 9 R CB 0.236 30.390 30.300 -0.243 0.000 0.962 9 R HN 0.527 nan 8.270 nan 0.000 0.428 10 I N 2.268 122.634 120.570 -0.341 0.000 3.039 10 I HA 0.283 4.453 4.170 -0.000 0.000 0.270 10 I C 1.151 177.165 176.117 -0.172 0.000 1.150 10 I CA 0.658 61.808 61.300 -0.251 0.000 1.448 10 I CB 0.470 38.308 38.000 -0.270 0.000 1.197 10 I HN 0.837 nan 8.210 nan 0.000 0.450 11 G N 0.203 108.907 108.800 -0.160 0.000 2.323 11 G HA2 0.166 4.125 3.960 -0.000 0.000 0.291 11 G HA3 0.166 4.125 3.960 -0.000 0.000 0.291 11 G C -1.111 173.755 174.900 -0.056 0.000 1.278 11 G CA -0.033 45.073 45.100 0.009 0.000 0.860 11 G HN 0.105 nan 8.290 nan 0.000 0.504 12 S N -0.356 115.333 115.700 -0.019 0.000 2.584 12 S HA 0.568 5.038 4.470 -0.000 0.000 0.273 12 S C 1.661 176.242 174.600 -0.031 0.000 1.311 12 S CA 0.892 59.059 58.200 -0.055 0.000 1.034 12 S CB 1.512 64.673 63.200 -0.065 0.000 0.939 12 S HN 2.109 nan 8.310 nan 0.000 0.513 13 A N 2.457 125.258 122.820 -0.031 0.000 2.125 13 A HA -0.034 4.286 4.320 -0.000 0.000 0.219 13 A C 1.887 179.456 177.584 -0.024 0.000 1.156 13 A CA 1.462 53.493 52.037 -0.010 0.000 0.671 13 A CB -0.800 18.202 19.000 0.004 0.000 0.794 13 A HN 0.978 nan 8.150 nan 0.000 0.459 14 E N -0.373 119.797 120.200 -0.050 0.000 2.072 14 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 14 E C 1.943 178.469 176.600 -0.123 0.000 0.982 14 E CA 1.140 57.499 56.400 -0.069 0.000 0.803 14 E CB -0.141 29.519 29.700 -0.067 0.000 0.755 14 E HN 0.772 nan 8.360 nan 0.000 0.453 15 E N -0.318 119.763 120.200 -0.197 0.000 2.007 15 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 15 E C -0.027 176.271 176.600 -0.504 0.000 0.999 15 E CA 1.100 57.234 56.400 -0.443 0.000 0.811 15 E CB 0.194 29.505 29.700 -0.648 0.000 0.762 15 E HN 0.139 nan 8.360 nan 0.000 0.450 16 Y N -1.533 118.738 120.300 -0.048 0.000 2.650 16 Y HA 0.474 5.024 4.550 -0.000 0.000 0.331 16 Y C -0.539 175.339 175.900 -0.037 0.000 1.082 16 Y CA -1.311 56.763 58.100 -0.044 0.000 1.171 16 Y CB 1.438 39.865 38.460 -0.056 0.000 1.326 16 Y HN -0.315 nan 8.280 nan 0.000 0.513 17 V N 1.884 121.894 119.914 0.160 0.000 2.350 17 V HA 0.181 4.301 4.120 -0.000 0.000 0.285 17 V C -0.209 175.919 176.094 0.055 0.000 1.014 17 V CA -1.505 60.841 62.300 0.077 0.000 0.831 17 V CB 1.156 33.012 31.823 0.054 0.000 1.000 17 V HN 0.589 nan 8.190 nan 0.000 0.433 18 K N 3.882 124.307 120.400 0.042 0.000 2.404 18 K HA 0.022 4.342 4.320 -0.000 0.000 0.271 18 K C 0.482 177.097 176.600 0.026 0.000 1.130 18 K CA 0.665 56.970 56.287 0.029 0.000 1.181 18 K CB 0.029 32.553 32.500 0.041 0.000 0.840 18 K HN 0.867 nan 8.250 nan 0.000 0.483 19 G N 3.138 111.946 108.800 0.013 0.000 2.753 19 G HA2 0.191 4.151 3.960 -0.000 0.000 0.285 19 G HA3 0.191 4.151 3.960 -0.000 0.000 0.285 19 G C -1.080 173.829 174.900 0.015 0.000 1.344 19 G CA -0.795 44.312 45.100 0.012 0.000 1.050 19 G HN 0.766 nan 8.290 nan 0.000 0.532 20 E N -1.092 119.116 120.200 0.014 0.000 2.415 20 E HA 0.403 4.753 4.350 -0.000 0.000 0.260 20 E C 0.818 177.429 176.600 0.017 0.000 1.016 20 E CA 0.186 56.598 56.400 0.020 0.000 0.924 20 E CB 0.423 30.132 29.700 0.016 0.000 0.961 20 E HN 1.346 nan 8.360 nan 0.000 0.459 21 G N 1.877 110.697 108.800 0.033 0.000 2.184 21 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.206 21 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.206 21 G C -0.089 174.840 174.900 0.050 0.000 0.995 21 G CA -0.118 45.003 45.100 0.036 0.000 0.651 21 G HN 0.546 nan 8.290 nan 0.000 0.511 22 V N 0.836 120.783 119.914 0.055 0.000 2.823 22 V HA 0.799 4.918 4.120 -0.000 0.000 0.312 22 V C -0.271 175.897 176.094 0.123 0.000 1.072 22 V CA -0.831 61.492 62.300 0.038 0.000 0.937 22 V CB 1.853 33.655 31.823 -0.035 0.000 1.013 22 V HN 0.734 nan 8.190 nan 0.000 0.430 23 Y N 0.460 120.810 120.300 0.084 0.000 2.536 23 Y HA 0.850 5.399 4.550 -0.000 0.000 0.347 23 Y C -0.490 175.497 175.900 0.145 0.000 1.000 23 Y CA -1.084 57.070 58.100 0.089 0.000 1.051 23 Y CB 1.540 40.040 38.460 0.066 0.000 1.259 23 Y HN 0.591 nan 8.280 nan 0.000 0.468 24 E N 2.243 122.589 120.200 0.243 0.000 2.202 24 E HA 0.424 4.774 4.350 -0.000 0.000 0.272 24 E C -1.552 175.230 176.600 0.303 0.000 0.951 24 E CA -0.529 55.978 56.400 0.179 0.000 0.813 24 E CB 1.835 31.601 29.700 0.109 0.000 1.151 24 E HN 0.909 nan 8.360 nan 0.000 0.398 25 E N 1.690 122.061 120.200 0.285 0.000 2.748 25 E HA 0.290 4.640 4.350 -0.000 0.000 0.320 25 E C -0.262 176.486 176.600 0.246 0.000 0.996 25 E CA 0.423 56.982 56.400 0.266 0.000 0.835 25 E CB 0.468 30.358 29.700 0.317 0.000 1.265 25 E HN 0.707 nan 8.360 nan 0.000 0.420 26 G N 2.476 111.367 108.800 0.151 0.000 2.153 26 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.252 26 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.252 26 G C 0.931 175.890 174.900 0.100 0.000 0.994 26 G CA 1.098 46.270 45.100 0.121 0.000 0.698 26 G HN 1.663 nan 8.290 nan 0.000 0.521 27 G N -1.837 107.016 108.800 0.088 0.000 2.213 27 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.236 27 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.236 27 G C 0.154 175.064 174.900 0.016 0.000 0.991 27 G CA 0.900 46.026 45.100 0.045 0.000 0.629 27 G HN 0.908 nan 8.290 nan 0.000 0.517 28 E N -0.111 120.109 120.200 0.033 0.000 2.254 28 E HA 0.731 5.081 4.350 -0.000 0.000 0.261 28 E C 0.230 176.708 176.600 -0.204 0.000 1.051 28 E CA -0.548 55.768 56.400 -0.140 0.000 0.902 28 E CB 1.415 30.947 29.700 -0.280 0.000 1.168 28 E HN 0.305 nan 8.360 nan 0.000 0.423 29 L N 1.371 122.332 121.223 -0.437 0.000 2.346 29 L HA 0.533 4.873 4.340 -0.000 0.000 0.274 29 L C -0.767 175.650 176.870 -0.755 0.000 1.007 29 L CA -0.640 53.968 54.840 -0.387 0.000 0.818 29 L CB 0.787 42.729 42.059 -0.196 0.000 1.284 29 L HN 0.395 nan 8.230 nan 0.000 0.424 30 F N 0.353 119.990 119.950 -0.521 0.000 2.588 30 F HA 0.570 5.097 4.527 -0.000 0.000 0.310 30 F C 0.392 175.932 175.800 -0.434 0.000 1.082 30 F CA -0.774 56.904 58.000 -0.537 0.000 0.929 30 F CB 1.821 40.307 39.000 -0.857 0.000 1.254 30 F HN 0.441 nan 8.300 nan 0.000 0.455 31 A N 0.992 123.795 122.820 -0.028 0.000 2.520 31 A HA 0.500 4.820 4.320 -0.000 0.000 0.245 31 A C 0.775 178.456 177.584 0.160 0.000 1.072 31 A CA 0.491 52.534 52.037 0.010 0.000 0.761 31 A CB 0.127 19.105 19.000 -0.038 0.000 1.004 31 A HN 1.056 nan 8.150 nan 0.000 0.499 32 A N 2.572 125.510 122.820 0.197 0.000 2.044 32 A HA 0.410 4.730 4.320 -0.000 0.000 0.213 32 A C 1.029 178.679 177.584 0.110 0.000 1.169 32 A CA 1.335 53.529 52.037 0.262 0.000 0.724 32 A CB -0.513 18.642 19.000 0.259 0.000 0.840 32 A HN 1.879 nan 8.150 nan 0.000 0.463 33 V N -4.508 115.441 119.914 0.059 0.000 3.158 33 V HA 0.902 5.022 4.120 -0.000 0.000 0.315 33 V C -0.025 176.057 176.094 -0.020 0.000 1.148 33 V CA -0.872 61.442 62.300 0.023 0.000 1.042 33 V CB 1.104 32.941 31.823 0.023 0.000 1.101 33 V HN 0.617 nan 8.190 nan 0.000 0.448 34 A N -0.014 122.793 122.820 -0.021 0.000 2.293 34 A HA 1.011 5.331 4.320 -0.000 0.000 0.302 34 A C 0.604 178.175 177.584 -0.022 0.000 1.119 34 A CA 0.316 52.310 52.037 -0.073 0.000 0.823 34 A CB 0.470 19.484 19.000 0.023 0.000 1.097 34 A HN 2.725 nan 8.150 nan 0.000 0.491 35 G N 0.240 109.002 108.800 -0.063 0.000 2.332 35 G HA2 0.275 4.235 3.960 -0.000 0.000 0.265 35 G HA3 0.275 4.235 3.960 -0.000 0.000 0.265 35 G C -0.887 174.028 174.900 0.026 0.000 1.329 35 G CA -0.369 44.766 45.100 0.058 0.000 0.949 35 G HN 0.840 nan 8.290 nan 0.000 0.476 36 K N 0.720 121.145 120.400 0.042 0.000 2.262 36 K HA 0.553 4.873 4.320 -0.000 0.000 0.282 36 K C 0.321 176.907 176.600 -0.024 0.000 1.066 36 K CA -0.572 55.733 56.287 0.029 0.000 0.901 36 K CB 0.630 33.154 32.500 0.041 0.000 1.089 36 K HN 0.479 nan 8.250 nan 0.000 0.476 37 L N 6.705 127.898 121.223 -0.051 0.000 2.462 37 L HA 0.215 4.555 4.340 -0.000 0.000 0.272 37 L C -0.758 176.071 176.870 -0.070 0.000 1.166 37 L CA 0.081 54.872 54.840 -0.083 0.000 0.880 37 L CB 0.297 42.289 42.059 -0.113 0.000 1.142 37 L HN 0.690 nan 8.230 nan 0.000 0.473 38 I N 6.168 126.691 120.570 -0.077 0.000 2.498 38 I HA 0.341 4.511 4.170 -0.000 0.000 0.290 38 I C -0.435 175.624 176.117 -0.097 0.000 1.032 38 I CA -0.391 60.868 61.300 -0.067 0.000 1.073 38 I CB 2.140 40.117 38.000 -0.039 0.000 1.251 38 I HN 0.436 nan 8.210 nan 0.000 0.426 39 I N 6.304 126.816 120.570 -0.097 0.000 2.460 39 I HA 0.301 4.471 4.170 -0.000 0.000 0.277 39 I C -0.231 175.871 176.117 -0.025 0.000 1.057 39 I CA -0.528 60.711 61.300 -0.102 0.000 1.179 39 I CB 0.867 38.754 38.000 -0.187 0.000 1.329 39 I HN 0.497 nan 8.210 nan 0.000 0.478 40 K N 7.050 127.445 120.400 -0.009 0.000 2.281 40 K HA 0.209 4.529 4.320 -0.000 0.000 0.272 40 K C -0.868 175.749 176.600 0.028 0.000 1.048 40 K CA -0.244 56.050 56.287 0.011 0.000 0.898 40 K CB 0.619 33.122 32.500 0.004 0.000 1.128 40 K HN 0.507 nan 8.250 nan 0.000 0.460 41 D N 5.222 125.647 120.400 0.041 0.000 3.026 41 D HA -0.156 4.484 4.640 -0.000 0.000 0.248 41 D C -0.092 176.248 176.300 0.066 0.000 1.100 41 D CA 0.382 54.408 54.000 0.043 0.000 0.855 41 D CB -0.424 40.392 40.800 0.027 0.000 1.011 41 D HN 0.895 nan 8.370 nan 0.000 0.423 42 R N -3.062 117.504 120.500 0.110 0.000 4.018 42 R HA -0.242 4.098 4.340 -0.000 0.000 0.412 42 R C 0.201 176.630 176.300 0.216 0.000 1.112 42 R CA 1.261 57.458 56.100 0.161 0.000 1.358 42 R CB -1.800 28.532 30.300 0.053 0.000 1.925 42 R HN 0.395 nan 8.270 nan 0.000 0.561 43 V N 1.286 121.273 119.914 0.121 0.000 2.364 43 V HA 0.594 4.714 4.120 -0.000 0.000 0.272 43 V C 0.664 176.760 176.094 0.004 0.000 1.036 43 V CA -0.194 62.148 62.300 0.069 0.000 0.880 43 V CB 1.574 33.418 31.823 0.035 0.000 0.991 43 V HN 0.294 nan 8.190 nan 0.000 0.460 44 A N 6.071 128.869 122.820 -0.037 0.000 2.276 44 A HA 0.833 5.153 4.320 -0.000 0.000 0.316 44 A C -0.140 177.391 177.584 -0.088 0.000 1.229 44 A CA -0.629 51.319 52.037 -0.148 0.000 0.851 44 A CB 0.687 19.509 19.000 -0.295 0.000 1.165 44 A HN 0.973 nan 8.150 nan 0.000 0.513 45 K N 0.526 120.875 120.400 -0.085 0.000 2.512 45 K HA 0.765 5.085 4.320 -0.000 0.000 0.263 45 K C -1.596 174.969 176.600 -0.058 0.000 0.966 45 K CA -0.784 55.471 56.287 -0.052 0.000 0.851 45 K CB 1.964 34.447 32.500 -0.027 0.000 1.395 45 K HN 0.244 nan 8.250 nan 0.000 0.440 46 V N 1.510 121.401 119.914 -0.039 0.000 2.459 46 V HA 0.259 4.379 4.120 -0.000 0.000 0.295 46 V C -0.552 175.533 176.094 -0.015 0.000 1.029 46 V CA -0.788 61.489 62.300 -0.038 0.000 0.874 46 V CB 1.462 33.260 31.823 -0.043 0.000 0.985 46 V HN 0.787 nan 8.190 nan 0.000 0.438 47 E N 2.491 122.686 120.200 -0.009 0.000 2.003 47 E HA 0.186 4.536 4.350 -0.000 0.000 0.279 47 E C 0.153 176.763 176.600 0.017 0.000 1.132 47 E CA -0.045 56.359 56.400 0.006 0.000 0.888 47 E CB 1.051 30.757 29.700 0.011 0.000 1.056 47 E HN 0.646 nan 8.360 nan 0.000 0.399 48 S N 2.947 118.657 115.700 0.018 0.000 2.558 48 S HA -0.048 4.422 4.470 -0.000 0.000 0.291 48 S C 1.368 175.990 174.600 0.037 0.000 1.306 48 S CA -0.384 57.831 58.200 0.025 0.000 1.056 48 S CB 0.285 63.499 63.200 0.024 0.000 0.836 48 S HN 0.568 nan 8.310 nan 0.000 0.504 49 I N 2.091 122.692 120.570 0.051 0.000 3.001 49 I HA 0.186 4.356 4.170 -0.000 0.000 0.268 49 I C 0.859 177.001 176.117 0.042 0.000 1.267 49 I CA 0.420 61.756 61.300 0.060 0.000 1.472 49 I CB -0.104 37.948 38.000 0.088 0.000 1.089 49 I HN 0.425 nan 8.210 nan 0.000 0.468 50 S N 1.786 117.507 115.700 0.035 0.000 2.356 50 S HA 0.463 4.933 4.470 -0.000 0.000 0.171 50 S C -2.498 172.117 174.600 0.024 0.000 1.399 50 S CA -1.070 57.146 58.200 0.027 0.000 1.225 50 S CB 0.232 63.448 63.200 0.027 0.000 1.271 50 S HN -0.027 nan 8.310 nan 0.000 0.427 51 P HA 0.196 nan 4.420 nan 0.000 0.267 51 P C -0.760 176.552 177.300 0.021 0.000 1.201 51 P CA 0.009 63.122 63.100 0.021 0.000 0.775 51 P CB 0.369 32.081 31.700 0.019 0.000 0.854 52 I N 4.402 124.984 120.570 0.021 0.000 2.337 52 I HA 0.222 4.392 4.170 -0.000 0.000 0.285 52 I C -1.771 174.360 176.117 0.023 0.000 1.041 52 I CA -2.290 59.023 61.300 0.022 0.000 1.199 52 I CB 1.108 39.119 38.000 0.019 0.000 1.370 52 I HN 0.215 nan 8.210 nan 0.000 0.470 53 P HA 0.038 nan 4.420 nan 0.000 0.267 53 P C -0.657 176.661 177.300 0.029 0.000 1.200 53 P CA 0.078 63.195 63.100 0.029 0.000 0.772 53 P CB 1.147 32.870 31.700 0.038 0.000 0.855 54 E N 1.631 121.848 120.200 0.028 0.000 2.246 54 E HA 0.347 4.697 4.350 -0.000 0.000 0.266 54 E C -0.430 176.187 176.600 0.029 0.000 0.880 54 E CA -0.800 55.616 56.400 0.026 0.000 0.762 54 E CB 1.259 30.973 29.700 0.022 0.000 1.180 54 E HN 0.351 nan 8.360 nan 0.000 0.416 55 I N 4.887 125.475 120.570 0.031 0.000 2.533 55 I HA 0.143 4.313 4.170 -0.000 0.000 0.284 55 I C 0.591 176.724 176.117 0.027 0.000 1.109 55 I CA -0.242 61.078 61.300 0.034 0.000 1.412 55 I CB 0.152 38.173 38.000 0.035 0.000 1.396 55 I HN 0.284 nan 8.210 nan 0.000 0.543 56 V N 2.787 122.717 119.914 0.028 0.000 3.119 56 V HA 0.508 4.628 4.120 -0.000 0.000 0.309 56 V C -0.307 175.801 176.094 0.023 0.000 1.304 56 V CA -1.224 61.089 62.300 0.023 0.000 1.057 56 V CB 1.605 33.440 31.823 0.020 0.000 1.150 56 V HN 0.692 nan 8.190 nan 0.000 0.474 57 K N -0.060 120.351 120.400 0.019 0.000 2.339 57 K HA 0.525 4.844 4.320 -0.000 0.000 0.286 57 K C 0.853 177.465 176.600 0.021 0.000 1.050 57 K CA 0.915 57.213 56.287 0.019 0.000 0.956 57 K CB 0.493 33.002 32.500 0.014 0.000 0.990 57 K HN 1.616 nan 8.250 nan 0.000 0.475 58 G N 3.393 112.207 108.800 0.024 0.000 2.307 58 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.210 58 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.210 58 G C -0.435 174.483 174.900 0.032 0.000 1.005 58 G CA -0.238 44.877 45.100 0.025 0.000 0.634 58 G HN 0.676 nan 8.290 nan 0.000 0.496 59 D N 1.230 121.652 120.400 0.037 0.000 2.425 59 D HA 0.423 5.063 4.640 -0.000 0.000 0.247 59 D C 0.684 177.026 176.300 0.070 0.000 1.147 59 D CA 0.145 54.175 54.000 0.050 0.000 0.879 59 D CB 1.713 42.545 40.800 0.052 0.000 1.179 59 D HN 0.190 nan 8.370 nan 0.000 0.456 60 V N 3.558 123.524 119.914 0.087 0.000 2.455 60 V HA 0.221 4.341 4.120 -0.000 0.000 0.273 60 V C 0.596 176.830 176.094 0.233 0.000 1.045 60 V CA -0.307 62.075 62.300 0.136 0.000 0.976 60 V CB 1.245 33.143 31.823 0.125 0.000 0.993 60 V HN 0.233 nan 8.190 nan 0.000 0.475 61 V N 5.725 125.765 119.914 0.209 0.000 3.074 61 V HA 0.643 4.763 4.120 -0.000 0.000 0.314 61 V C -0.512 175.602 176.094 0.034 0.000 1.117 61 V CA -0.861 61.541 62.300 0.170 0.000 1.014 61 V CB 2.201 34.070 31.823 0.077 0.000 1.057 61 V HN 0.706 nan 8.190 nan 0.000 0.438 62 L N 1.093 122.198 121.223 -0.196 0.000 2.370 62 L HA 1.057 5.397 4.340 -0.000 0.000 0.266 62 L C -0.152 176.548 176.870 -0.284 0.000 1.002 62 L CA 0.399 54.967 54.840 -0.454 0.000 0.818 62 L CB 2.066 43.389 42.059 -1.226 0.000 1.325 62 L HN 0.925 nan 8.230 nan 0.000 0.418 63 G N 2.572 111.231 108.800 -0.235 0.000 2.523 63 G HA2 0.377 4.337 3.960 -0.000 0.000 0.291 63 G HA3 0.377 4.337 3.960 -0.000 0.000 0.291 63 G C -2.192 172.631 174.900 -0.128 0.000 1.450 63 G CA -0.989 44.017 45.100 -0.156 0.000 0.790 63 G HN 0.758 nan 8.290 nan 0.000 0.496 64 R N -0.041 120.397 120.500 -0.104 0.000 2.540 64 R HA 0.668 5.007 4.340 -0.000 0.000 0.287 64 R C -0.881 175.383 176.300 -0.060 0.000 0.980 64 R CA -0.556 55.489 56.100 -0.092 0.000 0.966 64 R CB 1.753 31.988 30.300 -0.109 0.000 1.106 64 R HN 0.289 nan 8.270 nan 0.000 0.480 65 V N 4.972 124.857 119.914 -0.048 0.000 2.408 65 V HA 0.074 4.194 4.120 -0.000 0.000 0.267 65 V C 0.773 176.878 176.094 0.018 0.000 1.047 65 V CA -0.083 62.217 62.300 -0.000 0.000 0.937 65 V CB 1.435 33.275 31.823 0.028 0.000 0.999 65 V HN 0.741 nan 8.190 nan 0.000 0.472 66 V N 3.152 123.105 119.914 0.066 0.000 3.565 66 V HA 0.261 4.381 4.120 -0.000 0.000 0.260 66 V C 0.166 176.428 176.094 0.280 0.000 1.231 66 V CA 0.666 63.048 62.300 0.136 0.000 1.100 66 V CB 0.274 32.139 31.823 0.070 0.000 0.807 66 V HN 0.936 nan 8.190 nan 0.000 0.454 67 D N -0.675 119.834 120.400 0.182 0.000 2.836 67 D HA 0.368 5.008 4.640 -0.000 0.000 0.215 67 D C -1.373 174.966 176.300 0.064 0.000 1.255 67 D CA -0.275 53.790 54.000 0.109 0.000 0.822 67 D CB 1.702 42.535 40.800 0.056 0.000 1.656 67 D HN -0.048 nan 8.370 nan 0.000 0.511 68 L N 3.585 124.821 121.223 0.023 0.000 2.317 68 L HA 0.610 4.950 4.340 -0.000 0.000 0.281 68 L C 0.936 177.799 176.870 -0.012 0.000 1.024 68 L CA -0.785 54.061 54.840 0.009 0.000 0.810 68 L CB 1.470 43.533 42.059 0.006 0.000 1.240 68 L HN 0.284 nan 8.230 nan 0.000 0.427 69 R N 1.444 121.940 120.500 -0.006 0.000 3.091 69 R HA 0.374 4.714 4.340 -0.000 0.000 0.197 69 R C 0.216 176.508 176.300 -0.014 0.000 1.554 69 R CA -0.705 55.389 56.100 -0.010 0.000 0.895 69 R CB -0.206 30.094 30.300 -0.001 0.000 2.235 69 R HN 0.419 nan 8.270 nan 0.000 0.512 70 N N -0.035 118.657 118.700 -0.013 0.000 2.571 70 N HA -0.042 4.698 4.740 -0.000 0.000 0.195 70 N C 1.369 176.858 175.510 -0.035 0.000 1.040 70 N CA 1.285 54.324 53.050 -0.020 0.000 0.890 70 N CB 0.177 38.656 38.487 -0.014 0.000 1.233 70 N HN 0.453 nan 8.380 nan 0.000 0.435 71 S N -1.011 114.672 115.700 -0.028 0.000 2.524 71 S HA 0.296 4.766 4.470 -0.000 0.000 0.216 71 S C 0.484 175.037 174.600 -0.079 0.000 0.987 71 S CA -0.026 58.138 58.200 -0.060 0.000 0.909 71 S CB 0.486 63.693 63.200 0.013 0.000 0.781 71 S HN 0.085 nan 8.310 nan 0.000 0.521 72 I N 0.665 121.223 120.570 -0.021 0.000 2.865 72 I HA 0.684 4.853 4.170 -0.000 0.000 0.302 72 I C -1.105 175.016 176.117 0.007 0.000 1.140 72 I CA -0.883 60.425 61.300 0.013 0.000 1.021 72 I CB 2.155 40.189 38.000 0.055 0.000 1.233 72 I HN 0.143 nan 8.210 nan 0.000 0.427 73 A N 6.569 129.400 122.820 0.018 0.000 2.319 73 A HA 0.740 5.060 4.320 -0.000 0.000 0.310 73 A C -1.274 176.329 177.584 0.031 0.000 1.152 73 A CA -0.505 51.546 52.037 0.023 0.000 0.783 73 A CB 0.599 19.610 19.000 0.018 0.000 1.184 73 A HN 0.600 nan 8.150 nan 0.000 0.474 74 L N 3.844 125.089 121.223 0.036 0.000 2.260 74 L HA 0.412 4.752 4.340 -0.000 0.000 0.289 74 L C -0.706 176.185 176.870 0.034 0.000 1.057 74 L CA -0.007 54.854 54.840 0.034 0.000 0.811 74 L CB 0.634 42.714 42.059 0.035 0.000 1.184 74 L HN 0.583 nan 8.230 nan 0.000 0.429 75 I N 3.494 124.077 120.570 0.021 0.000 2.362 75 I HA 0.120 4.290 4.170 -0.000 0.000 0.289 75 I C 0.485 176.601 176.117 -0.003 0.000 0.994 75 I CA -0.557 60.747 61.300 0.006 0.000 1.158 75 I CB 1.839 39.838 38.000 -0.001 0.000 1.315 75 I HN 0.624 nan 8.210 nan 0.000 0.451 76 E N 7.274 127.468 120.200 -0.011 0.000 1.944 76 E HA 0.247 4.597 4.350 -0.000 0.000 0.272 76 E C -0.848 175.732 176.600 -0.035 0.000 1.195 76 E CA -0.541 55.848 56.400 -0.018 0.000 0.926 76 E CB 0.529 30.217 29.700 -0.020 0.000 1.051 76 E HN 0.321 nan 8.360 nan 0.000 0.404 77 V N 3.512 123.410 119.914 -0.027 0.000 2.811 77 V HA 0.055 4.175 4.120 -0.000 0.000 0.302 77 V C 1.244 177.316 176.094 -0.037 0.000 1.063 77 V CA 0.697 62.976 62.300 -0.035 0.000 1.088 77 V CB 1.140 32.954 31.823 -0.015 0.000 0.982 77 V HN 0.915 nan 8.190 nan 0.000 0.485 78 S N 0.636 116.305 115.700 -0.052 0.000 2.761 78 S HA 0.234 4.704 4.470 -0.000 0.000 0.273 78 S C 0.364 174.950 174.600 -0.023 0.000 1.073 78 S CA 0.268 58.441 58.200 -0.045 0.000 1.048 78 S CB 0.656 63.812 63.200 -0.072 0.000 0.955 78 S HN 0.620 nan 8.310 nan 0.000 0.500 79 S N 0.900 116.583 115.700 -0.028 0.000 2.541 79 S HA 0.588 5.058 4.470 -0.000 0.000 0.271 79 S C -1.619 173.071 174.600 0.151 0.000 1.133 79 S CA -0.834 57.400 58.200 0.056 0.000 0.876 79 S CB 2.145 65.384 63.200 0.066 0.000 1.105 79 S HN 0.555 nan 8.310 nan 0.000 0.470 80 K N 2.091 122.619 120.400 0.214 0.000 2.307 80 K HA 0.365 4.685 4.320 -0.000 0.000 0.263 80 K C -0.510 176.259 176.600 0.282 0.000 0.973 80 K CA -0.664 55.765 56.287 0.237 0.000 0.846 80 K CB 0.979 33.553 32.500 0.123 0.000 1.100 80 K HN 0.530 nan 8.250 nan 0.000 0.438 81 K N 2.843 123.425 120.400 0.302 0.000 2.511 81 K HA -0.011 4.309 4.320 -0.000 0.000 0.280 81 K C 0.473 177.025 176.600 -0.081 0.000 1.008 81 K CA 1.756 57.974 56.287 -0.115 0.000 1.050 81 K CB 0.178 32.508 32.500 -0.283 0.000 0.889 81 K HN 0.961 nan 8.250 nan 0.000 0.484 82 G N 3.420 112.140 108.800 -0.132 0.000 2.697 82 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.200 82 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.200 82 G C -0.648 174.230 174.900 -0.037 0.000 1.106 82 G CA -0.304 44.750 45.100 -0.076 0.000 0.748 82 G HN 0.585 nan 8.290 nan 0.000 0.503 83 E N 0.038 120.240 120.200 0.004 0.000 2.263 83 E HA 0.659 5.009 4.350 -0.000 0.000 0.264 83 E C 0.411 177.040 176.600 0.047 0.000 0.923 83 E CA -0.554 55.858 56.400 0.020 0.000 0.802 83 E CB 1.473 31.190 29.700 0.027 0.000 1.228 83 E HN 0.284 nan 8.360 nan 0.000 0.417 84 N N -0.003 118.722 118.700 0.042 0.000 2.373 84 N HA 0.019 4.758 4.740 -0.000 0.000 0.181 84 N C 0.032 175.575 175.510 0.055 0.000 1.082 84 N CA -0.185 52.900 53.050 0.058 0.000 0.885 84 N CB 0.380 38.892 38.487 0.042 0.000 0.977 84 N HN 0.060 nan 8.380 nan 0.000 0.462 85 R N 1.561 122.087 120.500 0.043 0.000 2.537 85 R HA 0.140 4.480 4.340 -0.000 0.000 0.280 85 R C 0.227 176.552 176.300 0.043 0.000 1.058 85 R CA -0.096 56.026 56.100 0.037 0.000 1.057 85 R CB 0.139 30.457 30.300 0.030 0.000 0.973 85 R HN 0.013 nan 8.270 nan 0.000 0.438 86 G N 5.344 114.165 108.800 0.034 0.000 2.380 86 G HA2 0.209 4.169 3.960 -0.000 0.000 0.242 86 G HA3 0.209 4.169 3.960 -0.000 0.000 0.242 86 G C -2.295 172.623 174.900 0.031 0.000 1.298 86 G CA -0.895 44.224 45.100 0.032 0.000 0.878 86 G HN 0.516 nan 8.290 nan 0.000 0.542 87 P HA 0.151 nan 4.420 nan 0.000 0.278 87 P C 1.087 178.400 177.300 0.021 0.000 1.238 87 P CA -0.370 62.748 63.100 0.030 0.000 0.794 87 P CB 1.470 33.191 31.700 0.036 0.000 0.955 88 S N 1.681 117.393 115.700 0.020 0.000 2.356 88 S HA -0.161 4.309 4.470 -0.000 0.000 0.223 88 S C 0.994 175.602 174.600 0.013 0.000 1.032 88 S CA 1.088 59.297 58.200 0.015 0.000 1.005 88 S CB -1.256 61.952 63.200 0.014 0.000 0.867 88 S HN 0.600 nan 8.310 nan 0.000 0.449 89 N N 2.078 120.787 118.700 0.016 0.000 3.303 89 N HA 0.186 4.926 4.740 -0.000 0.000 0.304 89 N C -0.479 175.039 175.510 0.013 0.000 1.302 89 N CA -0.183 52.875 53.050 0.014 0.000 1.213 89 N CB -0.441 38.055 38.487 0.015 0.000 1.481 89 N HN 0.407 nan 8.380 nan 0.000 0.546 90 R N -0.280 120.227 120.500 0.011 0.000 2.500 90 R HA 0.702 5.042 4.340 -0.000 0.000 0.277 90 R C 0.498 176.800 176.300 0.004 0.000 1.026 90 R CA -0.021 56.083 56.100 0.007 0.000 1.058 90 R CB 1.206 31.509 30.300 0.005 0.000 1.078 90 R HN 0.589 nan 8.270 nan 0.000 0.509 91 G N 1.630 110.431 108.800 0.001 0.000 2.441 91 G HA2 0.036 3.996 3.960 -0.000 0.000 0.222 91 G HA3 0.036 3.996 3.960 -0.000 0.000 0.222 91 G C -1.467 173.434 174.900 0.001 0.000 1.254 91 G CA -0.878 44.222 45.100 0.001 0.000 0.959 91 G HN 0.348 nan 8.290 nan 0.000 0.474 92 I N 2.983 123.556 120.570 0.005 0.000 2.287 92 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 92 I C 1.288 177.411 176.117 0.010 0.000 1.069 92 I CA -0.047 61.257 61.300 0.007 0.000 1.237 92 I CB -0.247 37.759 38.000 0.011 0.000 1.418 92 I HN 0.685 nan 8.210 nan 0.000 0.481 93 G N 7.021 115.827 108.800 0.009 0.000 2.580 93 G HA2 0.682 4.642 3.960 -0.000 0.000 0.278 93 G HA3 0.682 4.642 3.960 -0.000 0.000 0.278 93 G C -0.257 174.654 174.900 0.019 0.000 1.212 93 G CA -0.547 44.561 45.100 0.014 0.000 0.939 93 G HN 0.491 nan 8.290 nan 0.000 0.513 94 I N 0.303 120.888 120.570 0.025 0.000 2.545 94 I HA 0.279 4.449 4.170 -0.000 0.000 0.292 94 I C -1.032 175.113 176.117 0.047 0.000 1.040 94 I CA -0.733 60.589 61.300 0.035 0.000 1.068 94 I CB 2.180 40.203 38.000 0.038 0.000 1.251 94 I HN 0.120 nan 8.210 nan 0.000 0.424 95 L N 6.533 127.787 121.223 0.052 0.000 2.324 95 L HA 0.351 4.691 4.340 -0.000 0.000 0.274 95 L C -0.397 176.519 176.870 0.076 0.000 1.012 95 L CA -0.213 54.662 54.840 0.057 0.000 0.859 95 L CB 0.755 42.834 42.059 0.033 0.000 1.224 95 L HN 0.642 nan 8.230 nan 0.000 0.429 96 H N 3.892 122.964 119.070 0.003 0.000 2.610 96 H HA 0.125 4.681 4.556 -0.000 0.000 0.336 96 H C 0.813 176.139 175.328 -0.003 0.000 1.087 96 H CA -0.324 55.724 56.048 -0.001 0.000 1.405 96 H CB 1.960 31.719 29.762 -0.005 0.000 1.460 96 H HN 0.505 nan 8.280 nan 0.000 0.538 97 V N 4.022 123.623 119.914 -0.521 0.000 2.313 97 V HA -0.367 3.753 4.120 -0.000 0.000 0.253 97 V C 2.657 178.632 176.094 -0.199 0.000 1.070 97 V CA 2.365 64.468 62.300 -0.328 0.000 1.057 97 V CB -1.094 30.523 31.823 -0.343 0.000 0.653 97 V HN 0.854 nan 8.190 nan 0.000 0.450 98 S N 0.277 115.865 115.700 -0.186 0.000 2.368 98 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 98 S C 1.159 175.801 174.600 0.071 0.000 1.030 98 S CA 1.136 59.366 58.200 0.049 0.000 0.999 98 S CB -0.681 62.663 63.200 0.239 0.000 0.844 98 S HN 0.651 nan 8.310 nan 0.000 0.459 99 N N 1.672 120.449 118.700 0.129 0.000 2.819 99 N HA 0.302 5.042 4.740 -0.000 0.000 0.284 99 N C -0.038 175.498 175.510 0.043 0.000 1.196 99 N CA 0.148 53.244 53.050 0.078 0.000 1.114 99 N CB 1.166 39.708 38.487 0.091 0.000 1.437 99 N HN 0.345 nan 8.380 nan 0.000 0.518 100 V N -0.281 119.648 119.914 0.026 0.000 3.154 100 V HA 0.098 4.218 4.120 -0.000 0.000 0.221 100 V C 0.230 176.336 176.094 0.020 0.000 1.504 100 V CA 0.183 62.493 62.300 0.018 0.000 1.243 100 V CB 0.790 32.614 31.823 0.003 0.000 1.115 100 V HN 0.285 nan 8.190 nan 0.000 0.481 101 D N 0.174 120.586 120.400 0.020 0.000 2.936 101 D HA 0.157 4.797 4.640 -0.000 0.000 0.297 101 D C 0.310 176.627 176.300 0.028 0.000 1.677 101 D CA 0.245 54.260 54.000 0.024 0.000 0.821 101 D CB 0.068 40.883 40.800 0.024 0.000 1.358 101 D HN 0.491 nan 8.370 nan 0.000 0.448 102 E N -0.817 119.397 120.200 0.023 0.000 2.539 102 E HA -0.170 4.180 4.350 -0.000 0.000 0.253 102 E C 0.422 177.045 176.600 0.039 0.000 1.145 102 E CA 0.919 57.333 56.400 0.023 0.000 0.738 102 E CB -1.350 28.366 29.700 0.026 0.000 1.308 102 E HN 0.389 nan 8.360 nan 0.000 0.409 103 G N -0.600 108.227 108.800 0.046 0.000 2.673 103 G HA2 0.443 4.403 3.960 -0.000 0.000 0.292 103 G HA3 0.443 4.403 3.960 -0.000 0.000 0.292 103 G C -0.918 174.056 174.900 0.124 0.000 1.450 103 G CA -1.033 44.137 45.100 0.116 0.000 0.837 103 G HN 0.121 nan 8.290 nan 0.000 0.505 104 Y N -0.561 119.740 120.300 0.002 0.000 2.903 104 Y HA 0.262 4.812 4.550 -0.000 0.000 0.338 104 Y C 0.825 176.719 175.900 -0.011 0.000 1.265 104 Y CA 0.446 58.544 58.100 -0.003 0.000 1.532 104 Y CB 0.630 39.089 38.460 -0.003 0.000 1.293 104 Y HN 0.224 nan 8.280 nan 0.000 0.609 105 V N 4.088 124.065 119.914 0.106 0.000 2.817 105 V HA 0.127 4.246 4.120 -0.000 0.000 0.303 105 V C 0.211 176.322 176.094 0.029 0.000 1.151 105 V CA -1.418 60.915 62.300 0.054 0.000 0.929 105 V CB 1.960 33.791 31.823 0.013 0.000 1.030 105 V HN 0.728 nan 8.190 nan 0.000 0.427 106 K N 1.853 122.271 120.400 0.030 0.000 2.007 106 K HA 0.123 4.442 4.320 -0.000 0.000 0.206 106 K C 0.382 176.976 176.600 -0.009 0.000 1.047 106 K CA 1.269 57.566 56.287 0.016 0.000 0.937 106 K CB 0.313 32.824 32.500 0.017 0.000 0.718 106 K HN 0.751 nan 8.250 nan 0.000 0.438 107 E N 0.559 120.753 120.200 -0.011 0.000 2.266 107 E HA 0.128 4.478 4.350 -0.000 0.000 0.268 107 E C 0.921 177.508 176.600 -0.023 0.000 0.879 107 E CA -0.305 56.082 56.400 -0.021 0.000 0.762 107 E CB 1.764 31.456 29.700 -0.013 0.000 1.199 107 E HN -0.044 nan 8.360 nan 0.000 0.422 108 I N -0.951 119.600 120.570 -0.032 0.000 2.850 108 I HA -0.134 4.036 4.170 -0.000 0.000 0.266 108 I C 1.296 177.409 176.117 -0.007 0.000 1.257 108 I CA 1.068 62.353 61.300 -0.024 0.000 1.465 108 I CB -1.031 36.952 38.000 -0.028 0.000 1.091 108 I HN 0.224 nan 8.210 nan 0.000 0.467 109 S N 1.476 117.172 115.700 -0.005 0.000 2.383 109 S HA -0.225 4.245 4.470 -0.000 0.000 0.229 109 S C 1.803 176.404 174.600 0.002 0.000 1.030 109 S CA 1.904 60.106 58.200 0.002 0.000 1.002 109 S CB -0.279 62.920 63.200 -0.001 0.000 0.829 109 S HN 0.532 nan 8.310 nan 0.000 0.467 110 E N 0.789 120.988 120.200 -0.003 0.000 2.204 110 E HA 0.023 4.372 4.350 -0.000 0.000 0.194 110 E C 1.757 178.355 176.600 -0.004 0.000 0.989 110 E CA 0.999 57.397 56.400 -0.003 0.000 0.824 110 E CB -0.153 29.547 29.700 -0.001 0.000 0.756 110 E HN 0.484 nan 8.360 nan 0.000 0.477 111 A N -0.791 122.028 122.820 -0.002 0.000 1.944 111 A HA 0.285 4.605 4.320 -0.000 0.000 0.209 111 A C 0.793 178.380 177.584 0.005 0.000 1.328 111 A CA 0.219 52.256 52.037 -0.001 0.000 0.693 111 A CB 0.434 19.434 19.000 -0.001 0.000 0.994 111 A HN 0.062 nan 8.150 nan 0.000 0.485 112 V N -1.144 118.777 119.914 0.011 0.000 3.103 112 V HA 0.726 4.845 4.120 -0.000 0.000 0.318 112 V C 0.350 176.465 176.094 0.035 0.000 1.114 112 V CA -0.060 62.254 62.300 0.023 0.000 1.020 112 V CB 1.690 33.527 31.823 0.023 0.000 1.085 112 V HN 0.616 nan 8.190 nan 0.000 0.446 113 G N -0.626 108.203 108.800 0.049 0.000 2.619 113 G HA2 0.497 4.457 3.960 -0.000 0.000 0.296 113 G HA3 0.497 4.457 3.960 -0.000 0.000 0.296 113 G C -1.853 173.115 174.900 0.113 0.000 1.334 113 G CA -0.668 44.477 45.100 0.076 0.000 0.934 113 G HN 0.461 nan 8.290 nan 0.000 0.476 114 Y N 1.489 121.788 120.300 -0.000 0.000 2.650 114 Y HA 0.255 4.805 4.550 -0.000 0.000 0.331 114 Y C 1.506 177.405 175.900 -0.001 0.000 1.165 114 Y CA 0.178 58.276 58.100 -0.002 0.000 1.473 114 Y CB -0.055 38.403 38.460 -0.003 0.000 1.224 114 Y HN 0.547 nan 8.280 nan 0.000 0.533 115 L N 3.009 124.000 121.223 -0.386 0.000 4.800 115 L HA -0.297 4.043 4.340 -0.000 0.000 0.412 115 L C -0.438 176.342 176.870 -0.150 0.000 1.063 115 L CA 0.438 55.067 54.840 -0.352 0.000 1.114 115 L CB -1.616 40.190 42.059 -0.421 0.000 2.089 115 L HN 0.523 nan 8.230 nan 0.000 0.686 116 D N 0.623 120.978 120.400 -0.075 0.000 2.339 116 D HA 0.560 5.199 4.640 -0.000 0.000 0.245 116 D C 0.165 176.436 176.300 -0.048 0.000 1.115 116 D CA 0.025 54.010 54.000 -0.025 0.000 0.917 116 D CB 1.066 41.876 40.800 0.017 0.000 1.192 116 D HN -0.029 nan 8.370 nan 0.000 0.428 117 I N 2.179 122.724 120.570 -0.043 0.000 2.336 117 I HA 0.249 4.419 4.170 -0.000 0.000 0.292 117 I C -0.244 175.836 176.117 -0.061 0.000 0.991 117 I CA -0.371 60.878 61.300 -0.084 0.000 1.227 117 I CB 1.040 38.964 38.000 -0.128 0.000 1.366 117 I HN 0.118 nan 8.210 nan 0.000 0.466 118 L N 5.993 127.165 121.223 -0.085 0.000 2.313 118 L HA 0.604 4.944 4.340 -0.000 0.000 0.268 118 L C -0.181 176.636 176.870 -0.089 0.000 1.010 118 L CA -0.592 54.217 54.840 -0.052 0.000 0.814 118 L CB 1.429 43.470 42.059 -0.031 0.000 1.304 118 L HN 0.473 nan 8.230 nan 0.000 0.441 119 K N 1.531 121.920 120.400 -0.018 0.000 2.664 119 K HA 0.767 5.087 4.320 -0.000 0.000 0.234 119 K C -1.532 175.106 176.600 0.063 0.000 0.980 119 K CA -0.309 55.993 56.287 0.026 0.000 0.996 119 K CB 1.160 33.722 32.500 0.104 0.000 1.190 119 K HN 0.696 nan 8.250 nan 0.000 0.479 120 A N 3.207 126.059 122.820 0.053 0.000 2.309 120 A HA 0.693 5.013 4.320 -0.000 0.000 0.317 120 A C -1.014 176.614 177.584 0.073 0.000 1.134 120 A CA -0.870 51.200 52.037 0.054 0.000 0.866 120 A CB 1.202 20.222 19.000 0.033 0.000 1.329 120 A HN 0.739 nan 8.150 nan 0.000 0.477 121 R N 0.158 120.693 120.500 0.059 0.000 2.494 121 R HA 0.551 4.891 4.340 -0.000 0.000 0.305 121 R C -1.551 174.775 176.300 0.044 0.000 0.959 121 R CA -0.510 55.624 56.100 0.056 0.000 0.864 121 R CB 1.517 31.847 30.300 0.050 0.000 1.159 121 R HN 0.518 nan 8.270 nan 0.000 0.446 122 V N 6.563 126.503 119.914 0.043 0.000 2.479 122 V HA 0.030 4.150 4.120 -0.000 0.000 0.281 122 V C 1.260 177.370 176.094 0.027 0.000 1.031 122 V CA -0.035 62.285 62.300 0.034 0.000 1.038 122 V CB 1.065 32.908 31.823 0.033 0.000 0.981 122 V HN 0.795 nan 8.190 nan 0.000 0.478 123 I N 2.912 123.495 120.570 0.023 0.000 3.265 123 I HA 0.321 4.491 4.170 -0.000 0.000 0.282 123 I C 1.097 177.220 176.117 0.010 0.000 1.207 123 I CA 1.017 62.326 61.300 0.016 0.000 1.449 123 I CB -0.055 37.954 38.000 0.015 0.000 1.121 123 I HN 0.773 nan 8.210 nan 0.000 0.442 124 G N 0.658 109.464 108.800 0.010 0.000 2.608 124 G HA2 0.386 4.346 3.960 -0.000 0.000 0.291 124 G HA3 0.386 4.346 3.960 -0.000 0.000 0.291 124 G C -1.510 173.395 174.900 0.009 0.000 1.425 124 G CA -0.470 44.634 45.100 0.006 0.000 0.787 124 G HN 0.122 nan 8.290 nan 0.000 0.484 125 D N -1.031 119.373 120.400 0.007 0.000 2.372 125 D HA 0.152 4.792 4.640 -0.000 0.000 0.243 125 D C 0.629 176.934 176.300 0.008 0.000 1.297 125 D CA -0.134 53.871 54.000 0.009 0.000 0.958 125 D CB 0.157 40.961 40.800 0.007 0.000 1.114 125 D HN 0.361 nan 8.370 nan 0.000 0.496 126 N N -1.327 117.379 118.700 0.009 0.000 2.708 126 N HA -0.212 4.528 4.740 -0.000 0.000 0.251 126 N C -0.160 175.357 175.510 0.011 0.000 1.123 126 N CA 0.957 54.012 53.050 0.009 0.000 0.739 126 N CB -1.342 37.149 38.487 0.007 0.000 1.113 126 N HN 0.628 nan 8.380 nan 0.000 0.561 127 L N -2.621 118.610 121.223 0.013 0.000 3.548 127 L HA -0.275 4.065 4.340 -0.000 0.000 0.443 127 L C 0.648 177.529 176.870 0.018 0.000 1.286 127 L CA 0.543 55.393 54.840 0.016 0.000 0.863 127 L CB -1.374 40.693 42.059 0.015 0.000 1.734 127 L HN 0.311 nan 8.230 nan 0.000 0.873 128 R N 1.519 122.028 120.500 0.016 0.000 2.399 128 R HA 0.410 4.750 4.340 -0.000 0.000 0.324 128 R C 0.032 176.346 176.300 0.024 0.000 1.030 128 R CA -0.168 55.943 56.100 0.018 0.000 0.984 128 R CB 0.377 30.682 30.300 0.008 0.000 0.961 128 R HN 0.358 nan 8.270 nan 0.000 0.433 129 L N 2.395 123.636 121.223 0.031 0.000 2.360 129 L HA 0.427 4.767 4.340 -0.000 0.000 0.271 129 L C 0.392 177.286 176.870 0.040 0.000 1.057 129 L CA -0.524 54.336 54.840 0.033 0.000 0.803 129 L CB 1.725 43.803 42.059 0.030 0.000 1.207 129 L HN 0.583 nan 8.230 nan 0.000 0.445 130 S N -0.800 114.923 115.700 0.038 0.000 2.632 130 S HA 0.687 5.157 4.470 -0.000 0.000 0.289 130 S C 0.004 174.627 174.600 0.039 0.000 1.115 130 S CA 0.097 58.321 58.200 0.040 0.000 0.889 130 S CB 1.850 65.072 63.200 0.036 0.000 1.116 130 S HN 0.757 nan 8.310 nan 0.000 0.486 131 T N -0.543 114.034 114.554 0.038 0.000 3.502 131 T HA 0.305 4.655 4.350 -0.000 0.000 0.310 131 T C 0.746 175.467 174.700 0.035 0.000 0.902 131 T CA -0.484 61.638 62.100 0.038 0.000 0.964 131 T CB -0.190 68.699 68.868 0.034 0.000 1.200 131 T HN 0.553 nan 8.240 nan 0.000 0.599 132 K N 1.520 121.940 120.400 0.033 0.000 2.152 132 K HA -0.017 4.303 4.320 -0.000 0.000 0.206 132 K C 0.643 177.261 176.600 0.030 0.000 1.048 132 K CA 0.925 57.230 56.287 0.029 0.000 0.933 132 K CB -0.063 32.453 32.500 0.027 0.000 0.721 132 K HN 0.624 nan 8.250 nan 0.000 0.447 133 E N 0.993 121.213 120.200 0.034 0.000 2.422 133 E HA -0.066 4.284 4.350 -0.000 0.000 0.260 133 E C 0.963 177.585 176.600 0.037 0.000 1.108 133 E CA -0.264 56.156 56.400 0.034 0.000 0.943 133 E CB 0.557 30.280 29.700 0.038 0.000 0.961 133 E HN 0.056 nan 8.360 nan 0.000 0.443 134 E N 1.602 121.823 120.200 0.034 0.000 2.106 134 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 134 E C 1.702 178.330 176.600 0.047 0.000 0.984 134 E CA 0.948 57.369 56.400 0.036 0.000 0.806 134 E CB 0.034 29.753 29.700 0.030 0.000 0.750 134 E HN 0.587 nan 8.360 nan 0.000 0.458 135 E N -0.449 119.780 120.200 0.050 0.000 2.150 135 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 135 E C 0.454 177.102 176.600 0.080 0.000 0.985 135 E CA 0.436 56.874 56.400 0.064 0.000 0.814 135 E CB 0.217 29.952 29.700 0.058 0.000 0.752 135 E HN 0.023 nan 8.360 nan 0.000 0.466 136 M N -0.247 119.395 119.600 0.070 0.000 2.159 136 M HA 0.392 4.872 4.480 -0.000 0.000 0.293 136 M C 0.924 177.264 176.300 0.067 0.000 1.186 136 M CA 0.656 56.000 55.300 0.073 0.000 1.073 136 M CB 0.471 33.107 32.600 0.060 0.000 1.419 136 M HN 0.250 nan 8.290 nan 0.000 0.490 137 G N -0.342 108.495 108.800 0.062 0.000 2.318 137 G HA2 0.034 3.994 3.960 -0.000 0.000 0.367 137 G HA3 0.034 3.994 3.960 -0.000 0.000 0.367 137 G C -1.394 173.548 174.900 0.069 0.000 1.260 137 G CA -0.928 44.206 45.100 0.057 0.000 1.055 137 G HN 0.627 nan 8.290 nan 0.000 0.484 138 V N 0.935 120.899 119.914 0.085 0.000 2.715 138 V HA 0.422 4.542 4.120 -0.000 0.000 0.299 138 V C 1.400 177.647 176.094 0.254 0.000 1.054 138 V CA 0.660 63.038 62.300 0.131 0.000 1.077 138 V CB 1.269 33.167 31.823 0.126 0.000 0.972 138 V HN 0.666 nan 8.190 nan 0.000 0.484 139 L N 3.258 124.589 121.223 0.180 0.000 2.717 139 L HA 0.417 4.756 4.340 -0.000 0.000 0.239 139 L C 0.822 177.482 176.870 -0.350 0.000 1.086 139 L CA 0.235 55.104 54.840 0.049 0.000 0.897 139 L CB 0.353 42.382 42.059 -0.049 0.000 1.214 139 L HN 0.555 nan 8.230 nan 0.000 0.508 140 R N 1.032 121.477 120.500 -0.093 0.000 2.603 140 R HA 0.608 4.948 4.340 -0.000 0.000 0.280 140 R C -2.085 174.278 176.300 0.104 0.000 1.185 140 R CA -0.067 55.932 56.100 -0.167 0.000 1.039 140 R CB 1.808 31.973 30.300 -0.225 0.000 1.247 140 R HN -0.054 nan 8.270 nan 0.000 0.413 141 A N 5.380 128.353 122.820 0.255 0.000 2.365 141 A HA 0.702 5.022 4.320 -0.000 0.000 0.318 141 A C -1.062 176.582 177.584 0.100 0.000 1.091 141 A CA -0.680 51.450 52.037 0.156 0.000 0.763 141 A CB 1.348 20.441 19.000 0.155 0.000 1.248 141 A HN 0.576 nan 8.150 nan 0.000 0.442 142 L N 1.124 122.376 121.223 0.049 0.000 2.334 142 L HA 0.403 4.743 4.340 -0.000 0.000 0.275 142 L C 0.426 177.319 176.870 0.039 0.000 1.036 142 L CA -0.576 54.284 54.840 0.035 0.000 0.807 142 L CB 1.552 43.616 42.059 0.008 0.000 1.231 142 L HN 0.817 nan 8.230 nan 0.000 0.438 143 C N 1.222 120.542 119.300 0.035 0.000 2.642 143 C HA 0.029 4.489 4.460 -0.000 0.000 0.420 143 C C 2.030 177.039 174.990 0.033 0.000 1.349 143 C CA -0.116 58.921 59.018 0.031 0.000 1.821 143 C CB 0.194 27.949 27.740 0.025 0.000 2.637 143 C HN 0.975 nan 8.230 nan 0.000 0.605 144 S N 3.369 119.089 115.700 0.033 0.000 2.374 144 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 144 S C 0.771 175.392 174.600 0.034 0.000 1.037 144 S CA 1.520 59.744 58.200 0.039 0.000 1.024 144 S CB -0.293 62.925 63.200 0.030 0.000 0.861 144 S HN 0.942 nan 8.310 nan 0.000 0.456 145 N N -0.831 117.884 118.700 0.025 0.000 2.361 145 N HA 0.182 4.922 4.740 -0.000 0.000 0.302 145 N C 0.589 176.111 175.510 0.019 0.000 1.074 145 N CA 0.355 53.417 53.050 0.021 0.000 0.850 145 N CB 1.677 40.173 38.487 0.015 0.000 1.228 145 N HN 0.388 nan 8.380 nan 0.000 0.491 146 C N 2.640 121.950 119.300 0.018 0.000 5.887 146 C HA -0.189 4.271 4.460 -0.000 0.000 0.325 146 C C 0.512 175.512 174.990 0.016 0.000 2.405 146 C CA 1.351 60.379 59.018 0.015 0.000 2.168 146 C CB -1.849 25.899 27.740 0.014 0.000 3.208 146 C HN 1.021 nan 8.230 nan 0.000 0.283 147 K N 1.412 121.824 120.400 0.020 0.000 3.230 147 K HA -0.189 4.131 4.320 -0.000 0.000 0.285 147 K C 0.273 176.881 176.600 0.013 0.000 1.196 147 K CA 1.710 58.008 56.287 0.019 0.000 0.838 147 K CB -2.545 29.966 32.500 0.018 0.000 1.262 147 K HN 1.624 nan 8.250 nan 0.000 0.492 148 T N -2.281 112.283 114.554 0.016 0.000 2.909 148 T HA 0.357 4.707 4.350 -0.000 0.000 0.286 148 T C 0.308 175.023 174.700 0.023 0.000 1.002 148 T CA -0.795 61.315 62.100 0.015 0.000 1.074 148 T CB 2.143 71.020 68.868 0.015 0.000 0.984 148 T HN 0.203 nan 8.240 nan 0.000 0.495 149 E N 2.683 122.895 120.200 0.020 0.000 2.585 149 E HA 0.012 4.362 4.350 -0.000 0.000 0.252 149 E C -0.080 176.557 176.600 0.061 0.000 0.981 149 E CA 0.060 56.479 56.400 0.032 0.000 0.943 149 E CB 0.256 29.961 29.700 0.008 0.000 0.923 149 E HN 0.553 nan 8.360 nan 0.000 0.486 150 M N 3.736 123.400 119.600 0.107 0.000 2.249 150 M HA 0.234 4.713 4.480 -0.000 0.000 0.351 150 M C -0.482 175.936 176.300 0.197 0.000 1.180 150 M CA -0.821 54.550 55.300 0.118 0.000 1.127 150 M CB 1.475 34.130 32.600 0.091 0.000 1.546 150 M HN 0.222 nan 8.290 nan 0.000 0.461 151 V N 2.683 122.679 119.914 0.137 0.000 2.481 151 V HA 0.353 4.472 4.120 -0.000 0.000 0.286 151 V C 0.364 176.526 176.094 0.114 0.000 1.042 151 V CA -0.794 61.606 62.300 0.166 0.000 0.928 151 V CB 1.415 33.293 31.823 0.093 0.000 0.986 151 V HN 0.824 nan 8.190 nan 0.000 0.462 152 R N 3.016 123.606 120.500 0.150 0.000 2.679 152 R HA 0.167 4.507 4.340 -0.000 0.000 0.268 152 R C -0.193 176.112 176.300 0.008 0.000 1.044 152 R CA 0.162 56.257 56.100 -0.008 0.000 1.105 152 R CB 0.439 30.746 30.300 0.011 0.000 0.989 152 R HN 0.733 nan 8.270 nan 0.000 0.447 153 E N 2.992 123.176 120.200 -0.027 0.000 2.761 153 E HA 0.157 4.507 4.350 -0.000 0.000 0.266 153 E C 0.179 176.767 176.600 -0.020 0.000 1.097 153 E CA 0.397 56.790 56.400 -0.012 0.000 0.773 153 E CB 1.249 30.943 29.700 -0.011 0.000 1.453 153 E HN 1.004 nan 8.360 nan 0.000 0.388 154 G N 4.272 113.066 108.800 -0.011 0.000 2.815 154 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.326 154 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.326 154 G C 0.497 175.381 174.900 -0.026 0.000 1.191 154 G CA 0.786 45.879 45.100 -0.012 0.000 0.965 154 G HN 0.507 nan 8.290 nan 0.000 0.564 155 D N 0.959 121.341 120.400 -0.030 0.000 2.424 155 D HA 0.594 5.234 4.640 -0.000 0.000 0.220 155 D C 0.473 176.739 176.300 -0.057 0.000 1.150 155 D CA 0.201 54.178 54.000 -0.039 0.000 0.831 155 D CB 0.606 41.392 40.800 -0.024 0.000 0.981 155 D HN 0.460 nan 8.370 nan 0.000 0.500 156 I N -0.017 120.512 120.570 -0.069 0.000 3.102 156 I HA 0.327 4.497 4.170 -0.000 0.000 0.310 156 I C -1.540 174.513 176.117 -0.106 0.000 1.246 156 I CA -0.922 60.331 61.300 -0.078 0.000 0.979 156 I CB 2.432 40.404 38.000 -0.047 0.000 1.267 156 I HN -0.338 nan 8.210 nan 0.000 0.451 157 L N 4.514 125.671 121.223 -0.111 0.000 2.341 157 L HA 0.578 4.918 4.340 -0.000 0.000 0.278 157 L C -1.055 175.787 176.870 -0.046 0.000 1.005 157 L CA -0.633 54.140 54.840 -0.111 0.000 0.818 157 L CB 1.734 43.685 42.059 -0.180 0.000 1.259 157 L HN 0.453 nan 8.230 nan 0.000 0.418 158 K N 1.733 122.122 120.400 -0.018 0.000 2.468 158 K HA 0.650 4.970 4.320 -0.000 0.000 0.252 158 K C -0.764 175.847 176.600 0.017 0.000 0.932 158 K CA -0.812 55.474 56.287 -0.001 0.000 0.794 158 K CB 1.856 34.355 32.500 -0.002 0.000 1.241 158 K HN 0.660 nan 8.250 nan 0.000 0.428 159 C N 0.943 120.254 119.300 0.019 0.000 2.539 159 C HA 0.443 4.903 4.460 -0.000 0.000 0.392 159 C C -1.368 173.634 174.990 0.020 0.000 1.269 159 C CA -1.392 57.642 59.018 0.025 0.000 2.250 159 C CB 0.669 28.424 27.740 0.025 0.000 2.584 159 C HN 0.744 nan 8.230 nan 0.000 0.589 160 P HA -0.077 nan 4.420 nan 0.000 0.214 160 P C 1.593 178.901 177.300 0.013 0.000 1.162 160 P CA 1.385 64.495 63.100 0.017 0.000 0.874 160 P CB 0.049 31.760 31.700 0.018 0.000 0.784 161 E N -0.603 119.605 120.200 0.013 0.000 2.065 161 E HA -0.249 4.101 4.350 -0.000 0.000 0.201 161 E C 1.974 178.580 176.600 0.010 0.000 1.016 161 E CA 2.031 58.438 56.400 0.011 0.000 0.818 161 E CB -1.111 28.596 29.700 0.011 0.000 0.749 161 E HN 0.229 nan 8.360 nan 0.000 0.453 162 C N -2.138 117.168 119.300 0.011 0.000 2.568 162 C HA 0.512 4.972 4.460 -0.000 0.000 0.284 162 C C 2.193 177.188 174.990 0.008 0.000 1.338 162 C CA 1.290 60.313 59.018 0.009 0.000 1.724 162 C CB -0.526 27.220 27.740 0.011 0.000 2.131 162 C HN 0.723 nan 8.230 nan 0.000 0.513 163 G N 0.809 109.615 108.800 0.009 0.000 2.307 163 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.210 163 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.210 163 G C 0.454 175.357 174.900 0.005 0.000 1.005 163 G CA 0.322 45.426 45.100 0.007 0.000 0.634 163 G HN 0.906 nan 8.290 nan 0.000 0.496 164 R N 1.004 121.508 120.500 0.006 0.000 2.538 164 R HA 0.311 4.651 4.340 -0.000 0.000 0.273 164 R C 0.593 176.894 176.300 0.002 0.000 0.967 164 R CA 0.685 56.787 56.100 0.004 0.000 1.101 164 R CB 0.368 30.671 30.300 0.006 0.000 0.908 164 R HN 1.061 nan 8.270 nan 0.000 0.411 165 V N 0.971 120.883 119.914 -0.003 0.000 2.581 165 V HA 0.582 4.702 4.120 -0.000 0.000 0.303 165 V C -0.658 175.430 176.094 -0.011 0.000 1.041 165 V CA -0.659 61.635 62.300 -0.009 0.000 0.907 165 V CB 1.813 33.629 31.823 -0.012 0.000 0.994 165 V HN 0.948 nan 8.190 nan 0.000 0.442 166 E N 2.709 122.898 120.200 -0.019 0.000 2.336 166 E HA 0.599 4.949 4.350 -0.000 0.000 0.267 166 E C -1.349 175.229 176.600 -0.036 0.000 0.906 166 E CA -1.081 55.307 56.400 -0.020 0.000 0.781 166 E CB 2.597 32.290 29.700 -0.011 0.000 1.261 166 E HN 0.897 nan 8.360 nan 0.000 0.436 167 K N 1.826 122.208 120.400 -0.031 0.000 2.376 167 K HA 0.584 4.904 4.320 -0.000 0.000 0.257 167 K C -0.652 175.927 176.600 -0.035 0.000 0.939 167 K CA -0.722 55.541 56.287 -0.039 0.000 0.809 167 K CB 1.744 34.227 32.500 -0.028 0.000 1.121 167 K HN 0.338 nan 8.250 nan 0.000 0.425 168 R N 1.405 121.875 120.500 -0.051 0.000 2.817 168 R HA 0.293 4.633 4.340 -0.000 0.000 0.268 168 R C -1.264 175.014 176.300 -0.037 0.000 1.027 168 R CA -1.454 54.623 56.100 -0.037 0.000 0.928 168 R CB 1.074 31.351 30.300 -0.038 0.000 1.228 168 R HN 0.516 nan 8.270 nan 0.000 0.469 169 K N 2.210 122.601 120.400 -0.015 0.000 2.294 169 K HA 0.198 4.518 4.320 -0.000 0.000 0.288 169 K C -0.658 175.939 176.600 -0.005 0.000 1.072 169 K CA 0.291 56.574 56.287 -0.006 0.000 0.960 169 K CB -0.553 31.952 32.500 0.008 0.000 1.043 169 K HN 0.430 nan 8.250 nan 0.000 0.455 170 I N 3.113 123.668 120.570 -0.025 0.000 2.342 170 I HA 0.074 4.244 4.170 -0.000 0.000 0.291 170 I C 0.402 176.540 176.117 0.034 0.000 1.010 170 I CA -0.581 60.700 61.300 -0.032 0.000 1.308 170 I CB 1.530 39.456 38.000 -0.123 0.000 1.400 170 I HN 0.588 nan 8.210 nan 0.000 0.488 171 S N 3.459 119.218 115.700 0.099 0.000 2.548 171 S HA 0.039 4.508 4.470 -0.000 0.000 0.277 171 S C 1.479 176.156 174.600 0.129 0.000 1.315 171 S CA -0.269 58.001 58.200 0.116 0.000 1.050 171 S CB 0.840 64.124 63.200 0.140 0.000 0.918 171 S HN 0.811 nan 8.310 nan 0.000 0.497 172 T N 1.177 115.788 114.554 0.095 0.000 3.052 172 T HA -0.060 4.290 4.350 -0.000 0.000 0.270 172 T C 0.388 175.151 174.700 0.105 0.000 1.147 172 T CA 1.279 63.430 62.100 0.086 0.000 1.089 172 T CB -0.377 68.528 68.868 0.060 0.000 0.875 172 T HN 0.622 nan 8.240 nan 0.000 0.541 173 D N -0.464 120.011 120.400 0.126 0.000 2.369 173 D HA 0.180 4.819 4.640 -0.000 0.000 0.211 173 D C -0.102 176.273 176.300 0.124 0.000 1.077 173 D CA -0.491 53.579 54.000 0.117 0.000 0.842 173 D CB -0.368 40.507 40.800 0.124 0.000 0.947 173 D HN 0.562 nan 8.370 nan 0.000 0.509 174 Y N 1.162 121.487 120.300 0.041 0.000 2.805 174 Y HA 0.192 4.742 4.550 -0.000 0.000 0.331 174 Y C 1.771 177.687 175.900 0.027 0.000 1.241 174 Y CA 1.464 59.582 58.100 0.030 0.000 1.546 174 Y CB 0.334 38.806 38.460 0.020 0.000 1.248 174 Y HN 0.245 nan 8.280 nan 0.000 0.559 175 G N 4.349 112.896 108.800 -0.422 0.000 2.304 175 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.252 175 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.252 175 G C 1.313 176.168 174.900 -0.074 0.000 1.014 175 G CA 0.572 45.543 45.100 -0.215 0.000 0.619 175 G HN 0.646 nan 8.290 nan 0.000 0.525 176 K N 0.721 121.109 120.400 -0.020 0.000 2.360 176 K HA 0.160 4.479 4.320 -0.000 0.000 0.201 176 K C 2.242 178.846 176.600 0.006 0.000 1.046 176 K CA 1.130 57.424 56.287 0.011 0.000 0.945 176 K CB -0.366 32.156 32.500 0.038 0.000 0.750 176 K HN 1.454 nan 8.250 nan 0.000 0.464 177 G N 1.515 110.309 108.800 -0.010 0.000 2.245 177 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.264 177 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.264 177 G C 0.007 174.958 174.900 0.085 0.000 0.985 177 G CA 0.735 45.843 45.100 0.014 0.000 0.625 177 G HN 0.446 nan 8.290 nan 0.000 0.536 178 E N -0.507 119.751 120.200 0.096 0.000 2.302 178 E HA 0.734 5.083 4.350 -0.000 0.000 0.255 178 E C 0.504 177.272 176.600 0.281 0.000 1.099 178 E CA -0.476 56.007 56.400 0.138 0.000 0.929 178 E CB 1.111 30.836 29.700 0.042 0.000 1.203 178 E HN 0.687 nan 8.360 nan 0.000 0.459 179 W N 0.000 121.293 121.300 -0.011 0.000 2.388 179 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 179 W CA 0.000 57.342 57.345 -0.005 0.000 1.226 179 W CB 0.000 29.455 29.460 -0.008 0.000 1.126 179 W HN 0.000 nan 8.180 nan 0.000 0.535