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 1ynd_1_A DATA FIRST_RESID 2 DATA SEQUENCE VNPTVFFDIA VDGEPLGRVS FELFADKVPK TAENFRALST GEKGFGYKGS DATA SEQUENCE CFHRIIPGFM CQGGDFTRHN GTGGKSIYGE KFEDENFILK HTGPGILSMA DATA SEQUENCE NAGPNTNGSQ FFICTAKTEW LDGKHVVFGK VKEGMNIVEA MERFGSRNGK DATA SEQUENCE TSKKITIADC GQLE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.126 176.094 0.053 0.000 1.182 2 V CA 0.000 62.325 62.300 0.042 0.000 1.235 2 V CB 0.000 31.845 31.823 0.036 0.000 1.184 3 N N 6.764 125.507 118.700 0.070 0.000 2.357 3 N HA 0.163 4.903 4.740 -0.000 0.000 0.257 3 N C -2.425 173.124 175.510 0.065 0.000 1.250 3 N CA -0.516 52.585 53.050 0.084 0.000 0.862 3 N CB 0.629 39.191 38.487 0.126 0.000 1.066 3 N HN 0.514 nan 8.380 nan 0.000 0.468 4 P HA 0.078 nan 4.420 nan 0.000 0.274 4 P C -0.851 176.486 177.300 0.060 0.000 1.237 4 P CA -0.143 62.993 63.100 0.059 0.000 0.793 4 P CB 0.860 32.597 31.700 0.062 0.000 0.977 5 T N 0.906 115.504 114.554 0.074 0.000 2.792 5 T HA 0.480 4.830 4.350 -0.000 0.000 0.280 5 T C 0.009 174.791 174.700 0.137 0.000 0.990 5 T CA -0.471 61.683 62.100 0.089 0.000 0.960 5 T CB 1.049 69.963 68.868 0.075 0.000 0.939 5 T HN 0.378 nan 8.240 nan 0.000 0.439 6 V N 1.044 121.063 119.914 0.175 0.000 2.960 6 V HA 0.994 5.114 4.120 -0.000 0.000 0.315 6 V C -1.031 175.217 176.094 0.256 0.000 1.087 6 V CA -1.447 60.970 62.300 0.194 0.000 0.982 6 V CB 1.643 33.562 31.823 0.161 0.000 1.039 6 V HN 0.819 nan 8.190 nan 0.000 0.437 7 F N 0.150 120.191 119.950 0.152 0.000 2.588 7 F HA 0.866 5.393 4.527 -0.001 0.000 0.314 7 F C -1.445 174.580 175.800 0.376 0.000 1.069 7 F CA -1.706 56.370 58.000 0.128 0.000 0.931 7 F CB 1.788 40.835 39.000 0.078 0.000 1.260 7 F HN 0.525 nan 8.300 nan 0.000 0.465 8 F N 1.548 121.672 119.950 0.290 0.000 2.507 8 F HA 0.316 4.842 4.527 -0.000 0.000 0.325 8 F C -0.601 175.397 175.800 0.330 0.000 1.116 8 F CA -1.083 57.062 58.000 0.241 0.000 0.930 8 F CB 1.874 41.082 39.000 0.347 0.000 1.146 8 F HN 0.450 nan 8.300 nan 0.000 0.447 9 D N 4.640 125.329 120.400 0.482 0.000 2.329 9 D HA 0.301 4.941 4.640 -0.000 0.000 0.232 9 D C -0.140 176.303 176.300 0.238 0.000 1.088 9 D CA -0.106 54.094 54.000 0.332 0.000 0.835 9 D CB 1.840 42.817 40.800 0.295 0.000 1.078 9 D HN 0.125 nan 8.370 nan 0.000 0.495 10 I N 1.706 122.400 120.570 0.207 0.000 2.396 10 I HA 0.479 4.649 4.170 -0.000 0.000 0.292 10 I C 0.548 176.724 176.117 0.098 0.000 0.999 10 I CA -0.791 60.607 61.300 0.164 0.000 1.310 10 I CB 1.034 39.124 38.000 0.149 0.000 1.404 10 I HN 0.245 nan 8.210 nan 0.000 0.496 11 A N 6.223 129.087 122.820 0.072 0.000 2.401 11 A HA 0.787 5.107 4.320 -0.000 0.000 0.310 11 A C -0.985 176.585 177.584 -0.024 0.000 1.075 11 A CA -0.513 51.541 52.037 0.029 0.000 0.746 11 A CB 1.744 20.764 19.000 0.033 0.000 1.277 11 A HN 0.390 nan 8.150 nan 0.000 0.425 12 V N 2.295 122.166 119.914 -0.071 0.000 2.350 12 V HA 0.365 4.485 4.120 -0.000 0.000 0.285 12 V C -0.562 175.457 176.094 -0.124 0.000 1.014 12 V CA -0.322 61.868 62.300 -0.184 0.000 0.831 12 V CB 0.920 32.551 31.823 -0.320 0.000 1.000 12 V HN 0.991 nan 8.190 nan 0.000 0.433 13 D N 4.474 124.809 120.400 -0.108 0.000 2.708 13 D HA -0.197 4.443 4.640 -0.000 0.000 0.236 13 D C 1.389 177.672 176.300 -0.029 0.000 1.146 13 D CA 1.976 55.941 54.000 -0.059 0.000 0.662 13 D CB -1.065 39.701 40.800 -0.056 0.000 1.059 13 D HN 1.376 nan 8.370 nan 0.000 0.428 14 G N -1.147 107.641 108.800 -0.019 0.000 2.225 14 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 14 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 14 G C 0.006 174.908 174.900 0.003 0.000 0.988 14 G CA 0.387 45.486 45.100 -0.002 0.000 0.625 14 G HN 0.419 nan 8.290 nan 0.000 0.527 15 E N 1.598 121.796 120.200 -0.003 0.000 2.227 15 E HA 0.424 4.774 4.350 -0.000 0.000 0.282 15 E C -2.595 174.014 176.600 0.015 0.000 1.015 15 E CA -2.198 54.206 56.400 0.008 0.000 0.823 15 E CB 1.125 30.831 29.700 0.009 0.000 1.081 15 E HN 0.165 nan 8.360 nan 0.000 0.396 16 P HA -0.014 nan 4.420 nan 0.000 0.267 16 P C 0.262 177.586 177.300 0.041 0.000 1.205 16 P CA -0.083 63.039 63.100 0.038 0.000 0.765 16 P CB 0.549 32.271 31.700 0.038 0.000 0.828 17 L N 3.558 124.811 121.223 0.049 0.000 2.262 17 L HA 0.550 4.890 4.340 -0.000 0.000 0.197 17 L C 0.859 177.763 176.870 0.056 0.000 1.073 17 L CA 1.800 56.675 54.840 0.057 0.000 0.800 17 L CB -0.569 41.528 42.059 0.063 0.000 0.987 17 L HN 0.602 nan 8.230 nan 0.000 0.470 18 G N -0.770 108.069 108.800 0.064 0.000 2.327 18 G HA2 0.245 4.205 3.960 -0.000 0.000 0.291 18 G HA3 0.245 4.205 3.960 -0.000 0.000 0.291 18 G C -1.617 173.333 174.900 0.083 0.000 1.290 18 G CA -0.622 44.511 45.100 0.056 0.000 0.857 18 G HN 0.232 nan 8.290 nan 0.000 0.520 19 R N -0.518 120.019 120.500 0.061 0.000 2.514 19 R HA 0.725 5.065 4.340 -0.000 0.000 0.301 19 R C -1.188 175.130 176.300 0.030 0.000 0.962 19 R CA -0.540 55.614 56.100 0.090 0.000 0.882 19 R CB 1.912 32.238 30.300 0.044 0.000 1.143 19 R HN 0.437 nan 8.270 nan 0.000 0.452 20 V N 2.976 122.907 119.914 0.029 0.000 2.495 20 V HA 0.420 4.539 4.120 -0.000 0.000 0.298 20 V C -0.491 175.366 176.094 -0.395 0.000 1.031 20 V CA -0.662 61.513 62.300 -0.208 0.000 0.871 20 V CB 1.914 33.590 31.823 -0.245 0.000 0.988 20 V HN 0.834 nan 8.190 nan 0.000 0.432 21 S N 3.946 119.358 115.700 -0.480 0.000 2.537 21 S HA 0.847 5.317 4.470 -0.000 0.000 0.301 21 S C -0.977 173.220 174.600 -0.671 0.000 1.092 21 S CA -0.360 57.596 58.200 -0.406 0.000 1.048 21 S CB 1.262 64.381 63.200 -0.135 0.000 1.053 21 S HN 0.461 nan 8.310 nan 0.000 0.501 22 F N 0.989 120.862 119.950 -0.130 0.000 2.551 22 F HA 0.441 4.967 4.527 -0.000 0.000 0.316 22 F C 0.279 175.966 175.800 -0.189 0.000 1.089 22 F CA -0.875 56.994 58.000 -0.219 0.000 0.915 22 F CB 1.398 40.191 39.000 -0.345 0.000 1.186 22 F HN 0.498 nan 8.300 nan 0.000 0.456 23 E N 3.646 123.807 120.200 -0.065 0.000 2.174 23 E HA 0.498 4.848 4.350 -0.000 0.000 0.282 23 E C -1.514 174.859 176.600 -0.378 0.000 0.992 23 E CA -0.479 55.846 56.400 -0.125 0.000 0.803 23 E CB 0.907 30.575 29.700 -0.053 0.000 1.090 23 E HN 0.623 nan 8.360 nan 0.000 0.396 24 L N 5.459 126.538 121.223 -0.240 0.000 2.295 24 L HA 0.336 4.676 4.340 -0.000 0.000 0.285 24 L C -0.240 176.544 176.870 -0.143 0.000 1.035 24 L CA -0.775 53.893 54.840 -0.286 0.000 0.806 24 L CB 0.931 42.976 42.059 -0.024 0.000 1.214 24 L HN 0.681 nan 8.230 nan 0.000 0.426 25 F N 2.109 122.082 119.950 0.037 0.000 2.659 25 F HA 0.148 4.675 4.527 -0.000 0.000 0.360 25 F C 1.580 177.412 175.800 0.054 0.000 1.218 25 F CA -0.563 57.457 58.000 0.033 0.000 1.317 25 F CB 0.237 39.243 39.000 0.010 0.000 1.697 25 F HN 0.708 nan 8.300 nan 0.000 0.637 26 A N 0.622 123.559 122.820 0.195 0.000 2.070 26 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 26 A C 2.104 179.755 177.584 0.112 0.000 1.159 26 A CA 1.718 53.834 52.037 0.132 0.000 0.656 26 A CB -0.415 18.642 19.000 0.095 0.000 0.800 26 A HN 0.633 nan 8.150 nan 0.000 0.453 27 D N -0.882 119.592 120.400 0.123 0.000 2.269 27 D HA -0.094 4.546 4.640 -0.000 0.000 0.208 27 D C 1.441 177.776 176.300 0.058 0.000 0.963 27 D CA 1.013 55.058 54.000 0.075 0.000 0.864 27 D CB -0.086 40.749 40.800 0.058 0.000 0.936 27 D HN 0.273 nan 8.370 nan 0.000 0.505 28 K N -0.055 120.396 120.400 0.085 0.000 2.387 28 K HA 0.159 4.479 4.320 -0.000 0.000 0.197 28 K C 0.582 177.224 176.600 0.069 0.000 1.127 28 K CA 0.495 56.815 56.287 0.055 0.000 0.950 28 K CB 1.847 34.360 32.500 0.023 0.000 1.017 28 K HN 0.208 nan 8.250 nan 0.000 0.519 29 V N 0.329 120.312 119.914 0.115 0.000 2.464 29 V HA 0.265 4.385 4.120 -0.000 0.000 0.255 29 V C -2.171 173.981 176.094 0.098 0.000 0.946 29 V CA -1.362 60.998 62.300 0.100 0.000 0.988 29 V CB 1.201 33.107 31.823 0.137 0.000 1.210 29 V HN -0.156 nan 8.190 nan 0.000 0.523 30 P HA -0.187 nan 4.420 nan 0.000 0.215 30 P C 1.507 178.837 177.300 0.051 0.000 1.153 30 P CA 1.548 64.684 63.100 0.060 0.000 0.853 30 P CB 0.622 32.345 31.700 0.038 0.000 0.788 31 K N -0.503 119.912 120.400 0.025 0.000 2.057 31 K HA -0.077 4.243 4.320 -0.000 0.000 0.206 31 K C 2.026 178.659 176.600 0.056 0.000 1.050 31 K CA 1.829 58.113 56.287 -0.004 0.000 0.935 31 K CB -0.391 32.031 32.500 -0.130 0.000 0.715 31 K HN 0.028 nan 8.250 nan 0.000 0.439 32 T N 0.525 115.134 114.554 0.092 0.000 2.812 32 T HA -0.049 4.301 4.350 -0.000 0.000 0.264 32 T C 1.841 176.490 174.700 -0.084 0.000 1.042 32 T CA 1.105 63.248 62.100 0.071 0.000 1.140 32 T CB -0.199 68.683 68.868 0.022 0.000 0.870 32 T HN 0.360 nan 8.240 nan 0.000 0.445 33 A N 1.632 124.470 122.820 0.030 0.000 1.902 33 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 33 A C 2.214 179.856 177.584 0.096 0.000 1.181 33 A CA 1.966 54.069 52.037 0.110 0.000 0.623 33 A CB -0.592 18.494 19.000 0.144 0.000 0.818 33 A HN 0.468 nan 8.150 nan 0.000 0.443 34 E N 0.705 120.942 120.200 0.062 0.000 2.077 34 E HA -0.218 4.132 4.350 -0.000 0.000 0.193 34 E C 1.786 178.360 176.600 -0.043 0.000 0.989 34 E CA 1.727 58.142 56.400 0.026 0.000 0.800 34 E CB -0.463 29.261 29.700 0.041 0.000 0.746 34 E HN 0.630 nan 8.360 nan 0.000 0.452 35 N N -0.763 117.898 118.700 -0.064 0.000 2.043 35 N HA -0.202 4.538 4.740 -0.000 0.000 0.193 35 N C 1.646 177.128 175.510 -0.046 0.000 1.037 35 N CA 1.713 54.663 53.050 -0.166 0.000 0.851 35 N CB -0.566 37.840 38.487 -0.136 0.000 1.027 35 N HN 0.281 nan 8.380 nan 0.000 0.422 36 F N 1.155 121.052 119.950 -0.090 0.000 2.171 36 F HA 0.003 4.529 4.527 -0.000 0.000 0.300 36 F C 2.602 178.413 175.800 0.019 0.000 1.090 36 F CA 1.140 59.160 58.000 0.032 0.000 1.293 36 F CB -0.237 38.806 39.000 0.072 0.000 1.013 36 F HN 0.022 nan 8.300 nan 0.000 0.486 37 R N 0.376 120.957 120.500 0.135 0.000 2.070 37 R HA -0.174 4.166 4.340 -0.000 0.000 0.233 37 R C 2.344 178.574 176.300 -0.117 0.000 1.137 37 R CA 1.463 57.583 56.100 0.032 0.000 0.945 37 R CB -0.740 29.588 30.300 0.046 0.000 0.845 37 R HN 0.357 nan 8.270 nan 0.000 0.430 38 A N 1.048 123.767 122.820 -0.169 0.000 1.933 38 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 38 A C 2.218 179.570 177.584 -0.387 0.000 1.175 38 A CA 1.116 52.994 52.037 -0.265 0.000 0.628 38 A CB -0.459 18.363 19.000 -0.297 0.000 0.814 38 A HN 0.354 nan 8.150 nan 0.000 0.444 39 L N -0.483 120.464 121.223 -0.459 0.000 2.291 39 L HA -0.096 4.244 4.340 -0.000 0.000 0.214 39 L C 2.583 179.078 176.870 -0.625 0.000 1.120 39 L CA 1.080 55.497 54.840 -0.704 0.000 0.799 39 L CB -0.237 41.231 42.059 -0.985 0.000 0.925 39 L HN 0.303 nan 8.230 nan 0.000 0.446 40 S N -0.851 114.621 115.700 -0.380 0.000 2.395 40 S HA -0.117 4.353 4.470 -0.000 0.000 0.225 40 S C 2.076 176.551 174.600 -0.208 0.000 1.027 40 S CA 1.577 59.667 58.200 -0.184 0.000 0.965 40 S CB -0.140 62.990 63.200 -0.117 0.000 0.812 40 S HN 0.610 nan 8.310 nan 0.000 0.482 41 T N -1.282 113.142 114.554 -0.218 0.000 3.043 41 T HA 0.279 4.629 4.350 -0.000 0.000 0.263 41 T C 1.643 176.214 174.700 -0.215 0.000 1.094 41 T CA 1.015 63.007 62.100 -0.181 0.000 1.127 41 T CB -0.364 68.419 68.868 -0.142 0.000 0.905 41 T HN 0.549 nan 8.240 nan 0.000 0.490 42 G N 2.323 110.938 108.800 -0.309 0.000 2.148 42 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.254 42 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.254 42 G C 0.676 175.377 174.900 -0.331 0.000 0.981 42 G CA 0.626 45.516 45.100 -0.349 0.000 0.670 42 G HN 0.793 nan 8.290 nan 0.000 0.528 43 E N -0.173 119.845 120.200 -0.304 0.000 2.265 43 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 43 E C 1.689 178.110 176.600 -0.298 0.000 0.996 43 E CA 1.018 57.269 56.400 -0.248 0.000 0.832 43 E CB -0.132 29.450 29.700 -0.196 0.000 0.756 43 E HN 0.347 nan 8.360 nan 0.000 0.491 44 K N 0.010 120.125 120.400 -0.474 0.000 2.444 44 K HA 0.108 4.428 4.320 -0.000 0.000 0.193 44 K C 1.240 177.548 176.600 -0.487 0.000 1.024 44 K CA 0.732 56.698 56.287 -0.534 0.000 1.077 44 K CB 0.876 32.881 32.500 -0.826 0.000 0.833 44 K HN 0.412 nan 8.250 nan 0.000 0.517 45 G N 1.398 109.953 108.800 -0.409 0.000 2.179 45 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.220 45 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.220 45 G C -0.005 174.850 174.900 -0.074 0.000 0.990 45 G CA 0.128 45.130 45.100 -0.164 0.000 0.646 45 G HN 0.329 nan 8.290 nan 0.000 0.517 46 F N -1.938 117.858 119.950 -0.257 0.000 2.686 46 F HA 0.869 5.396 4.527 -0.000 0.000 0.311 46 F C 0.386 175.780 175.800 -0.676 0.000 1.128 46 F CA -0.613 57.147 58.000 -0.400 0.000 0.946 46 F CB 1.107 39.922 39.000 -0.307 0.000 1.336 46 F HN 1.165 nan 8.300 nan 0.000 0.457 47 G N -0.044 108.224 108.800 -0.886 0.000 2.333 47 G HA2 0.177 4.137 3.960 -0.000 0.000 0.288 47 G HA3 0.177 4.137 3.960 -0.000 0.000 0.288 47 G C -1.337 173.063 174.900 -0.835 0.000 1.286 47 G CA -0.576 43.867 45.100 -1.094 0.000 0.865 47 G HN 0.633 nan 8.290 nan 0.000 0.506 48 Y N 0.603 120.667 120.300 -0.393 0.000 2.439 48 Y HA 0.192 4.742 4.550 -0.000 0.000 0.292 48 Y C 1.993 177.771 175.900 -0.204 0.000 1.130 48 Y CA 0.853 58.819 58.100 -0.223 0.000 1.254 48 Y CB -0.025 38.247 38.460 -0.314 0.000 1.000 48 Y HN 0.393 nan 8.280 nan 0.000 0.554 49 K N 0.427 120.781 120.400 -0.077 0.000 2.491 49 K HA 0.153 4.473 4.320 -0.000 0.000 0.279 49 K C 1.178 177.779 176.600 0.001 0.000 1.026 49 K CA 1.096 57.346 56.287 -0.060 0.000 1.070 49 K CB -0.237 32.218 32.500 -0.074 0.000 0.887 49 K HN 0.530 nan 8.250 nan 0.000 0.481 50 G N 2.295 111.107 108.800 0.020 0.000 2.199 50 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.254 50 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.254 50 G C 0.059 175.035 174.900 0.127 0.000 0.982 50 G CA 0.402 45.539 45.100 0.062 0.000 0.632 50 G HN 0.855 nan 8.290 nan 0.000 0.529 51 S N -0.410 115.374 115.700 0.141 0.000 2.645 51 S HA 0.709 5.179 4.470 -0.000 0.000 0.266 51 S C 0.767 175.425 174.600 0.098 0.000 1.258 51 S CA 0.091 58.403 58.200 0.188 0.000 0.990 51 S CB 1.809 65.121 63.200 0.187 0.000 0.967 51 S HN 1.818 nan 8.310 nan 0.000 0.556 52 C N -0.526 118.836 119.300 0.104 0.000 2.771 52 C HA 0.817 5.277 4.460 -0.000 0.000 0.333 52 C C -0.626 174.372 174.990 0.013 0.000 1.267 52 C CA -1.372 57.709 59.018 0.106 0.000 1.721 52 C CB -0.305 27.526 27.740 0.152 0.000 2.222 52 C HN 0.748 nan 8.230 nan 0.000 0.485 53 F N 2.375 122.360 119.950 0.058 0.000 2.375 53 F HA 0.308 4.835 4.527 -0.000 0.000 0.362 53 F C 2.019 177.816 175.800 -0.004 0.000 1.129 53 F CA -0.019 57.975 58.000 -0.009 0.000 1.154 53 F CB 0.387 39.386 39.000 -0.002 0.000 1.205 53 F HN 0.793 nan 8.300 nan 0.000 0.513 54 H N 2.277 121.380 119.070 0.056 0.000 2.551 54 H HA 0.199 4.754 4.556 -0.000 0.000 0.266 54 H C 0.350 175.708 175.328 0.049 0.000 0.964 54 H CA 0.085 56.158 56.048 0.043 0.000 1.180 54 H CB 0.395 30.154 29.762 -0.004 0.000 1.408 54 H HN 0.478 nan 8.280 nan 0.000 0.563 55 R N 0.903 121.225 120.500 -0.298 0.000 2.518 55 R HA 0.477 4.817 4.340 -0.000 0.000 0.296 55 R C -1.809 174.432 176.300 -0.099 0.000 1.080 55 R CA -0.422 55.579 56.100 -0.165 0.000 0.922 55 R CB 1.260 31.421 30.300 -0.232 0.000 1.184 55 R HN 0.108 nan 8.270 nan 0.000 0.445 56 I N 6.628 127.189 120.570 -0.014 0.000 2.439 56 I HA 0.370 4.540 4.170 -0.000 0.000 0.285 56 I C -0.478 175.651 176.117 0.020 0.000 1.021 56 I CA -0.723 60.580 61.300 0.005 0.000 1.091 56 I CB 2.068 40.095 38.000 0.044 0.000 1.242 56 I HN 0.509 nan 8.210 nan 0.000 0.439 57 I N 8.085 128.665 120.570 0.016 0.000 2.359 57 I HA 0.327 4.497 4.170 -0.000 0.000 0.284 57 I C -2.331 173.844 176.117 0.097 0.000 1.018 57 I CA -2.011 59.335 61.300 0.076 0.000 1.173 57 I CB 1.524 39.620 38.000 0.159 0.000 1.326 57 I HN 0.177 nan 8.210 nan 0.000 0.462 58 P HA 0.058 nan 4.420 nan 0.000 0.265 58 P C 0.910 178.265 177.300 0.091 0.000 1.193 58 P CA 0.657 63.794 63.100 0.061 0.000 0.765 58 P CB 0.647 32.365 31.700 0.030 0.000 0.823 59 G N 1.404 110.261 108.800 0.095 0.000 2.179 59 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.260 59 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.260 59 G C 0.259 175.281 174.900 0.203 0.000 0.977 59 G CA 0.320 45.485 45.100 0.108 0.000 0.641 59 G HN 0.568 nan 8.290 nan 0.000 0.533 60 F N -0.069 119.893 119.950 0.019 0.000 2.043 60 F HA 0.617 5.144 4.527 -0.000 0.000 0.236 60 F C 0.512 176.349 175.800 0.062 0.000 1.117 60 F CA 0.487 58.501 58.000 0.022 0.000 1.263 60 F CB 0.553 39.543 39.000 -0.016 0.000 1.642 60 F HN 0.357 nan 8.300 nan 0.000 0.518 61 M N 0.362 119.864 119.600 -0.163 0.000 2.790 61 M HA 0.447 4.927 4.480 -0.000 0.000 0.272 61 M C -2.191 174.035 176.300 -0.122 0.000 1.168 61 M CA -0.866 54.307 55.300 -0.211 0.000 0.829 61 M CB 1.934 34.235 32.600 -0.499 0.000 1.675 61 M HN -0.030 nan 8.290 nan 0.000 0.505 62 C N 1.410 120.721 119.300 0.018 0.000 2.319 62 C HA 0.799 5.259 4.460 -0.000 0.000 0.323 62 C C -0.633 174.472 174.990 0.193 0.000 1.277 62 C CA -0.329 58.737 59.018 0.081 0.000 1.517 62 C CB 1.137 28.902 27.740 0.041 0.000 2.206 62 C HN 0.874 nan 8.230 nan 0.000 0.486 63 Q N 1.739 121.566 119.800 0.045 0.000 2.337 63 Q HA 0.711 5.050 4.340 -0.000 0.000 0.266 63 Q C -0.109 175.605 176.000 -0.477 0.000 1.023 63 Q CA -0.087 55.592 55.803 -0.207 0.000 0.829 63 Q CB 1.931 30.464 28.738 -0.342 0.000 1.306 63 Q HN 0.994 nan 8.270 nan 0.000 0.449 64 G N -0.111 108.148 108.800 -0.902 0.000 2.706 64 G HA2 0.583 4.543 3.960 -0.000 0.000 0.307 64 G HA3 0.583 4.543 3.960 -0.000 0.000 0.307 64 G C 0.041 174.496 174.900 -0.741 0.000 1.307 64 G CA -0.141 44.410 45.100 -0.915 0.000 0.790 64 G HN 1.106 nan 8.290 nan 0.000 0.503 65 G N -0.792 107.822 108.800 -0.309 0.000 2.184 65 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.206 65 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.206 65 G C 0.044 175.048 174.900 0.174 0.000 0.995 65 G CA 0.631 45.858 45.100 0.212 0.000 0.651 65 G HN 0.969 nan 8.290 nan 0.000 0.511 66 D N 1.032 121.396 120.400 -0.061 0.000 2.435 66 D HA 0.448 5.088 4.640 -0.000 0.000 0.230 66 D C 1.347 177.391 176.300 -0.427 0.000 1.215 66 D CA -0.850 52.970 54.000 -0.301 0.000 0.947 66 D CB -0.643 39.935 40.800 -0.370 0.000 1.048 66 D HN 0.346 nan 8.370 nan 0.000 0.512 67 F N 0.995 120.783 119.950 -0.270 0.000 2.727 67 F HA 0.192 4.718 4.527 -0.000 0.000 0.302 67 F C 1.670 177.218 175.800 -0.421 0.000 1.097 67 F CA 0.140 57.895 58.000 -0.408 0.000 1.330 67 F CB -0.507 38.449 39.000 -0.074 0.000 1.084 67 F HN 0.177 nan 8.300 nan 0.000 0.578 68 T N -1.975 112.275 114.554 -0.507 0.000 3.045 68 T HA 0.203 4.553 4.350 -0.000 0.000 0.239 68 T C 1.820 176.467 174.700 -0.089 0.000 1.008 68 T CA 0.240 62.216 62.100 -0.206 0.000 1.143 68 T CB -0.211 68.492 68.868 -0.274 0.000 0.894 68 T HN 0.299 nan 8.240 nan 0.000 0.451 69 R N -0.147 120.243 120.500 -0.183 0.000 2.254 69 R HA 0.253 4.593 4.340 -0.000 0.000 0.193 69 R C 0.249 176.571 176.300 0.037 0.000 0.929 69 R CA 0.192 56.260 56.100 -0.052 0.000 1.038 69 R CB -0.020 30.220 30.300 -0.100 0.000 1.009 69 R HN 0.490 nan 8.270 nan 0.000 0.512 70 H N 0.667 119.681 119.070 -0.092 0.000 2.822 70 H HA -0.122 4.434 4.556 -0.000 0.000 0.295 70 H C -0.318 174.956 175.328 -0.090 0.000 1.151 70 H CA 1.212 57.218 56.048 -0.070 0.000 1.151 70 H CB -1.471 28.280 29.762 -0.020 0.000 1.343 70 H HN 0.502 nan 8.280 nan 0.000 0.382 71 N N -1.476 117.172 118.700 -0.085 0.000 2.184 71 N HA 0.261 5.001 4.740 -0.000 0.000 0.234 71 N C 1.371 176.746 175.510 -0.225 0.000 1.282 71 N CA 0.590 53.582 53.050 -0.097 0.000 0.877 71 N CB 0.892 39.350 38.487 -0.048 0.000 1.184 71 N HN 0.344 nan 8.380 nan 0.000 0.510 72 G N -0.120 108.399 108.800 -0.468 0.000 2.175 72 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.244 72 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.244 72 G C 0.831 175.524 174.900 -0.345 0.000 0.982 72 G CA 0.763 45.417 45.100 -0.743 0.000 0.641 72 G HN 0.742 nan 8.290 nan 0.000 0.527 73 T N -1.974 112.443 114.554 -0.229 0.000 3.010 73 T HA 0.578 4.928 4.350 -0.000 0.000 0.257 73 T C 1.383 175.995 174.700 -0.146 0.000 1.020 73 T CA 1.178 63.195 62.100 -0.139 0.000 0.938 73 T CB 1.050 69.863 68.868 -0.092 0.000 1.049 73 T HN 1.291 nan 8.240 nan 0.000 0.522 74 G N -0.033 108.643 108.800 -0.207 0.000 2.736 74 G HA2 0.670 4.629 3.960 -0.000 0.000 0.229 74 G HA3 0.670 4.629 3.960 -0.000 0.000 0.229 74 G C 0.213 174.934 174.900 -0.297 0.000 1.380 74 G CA -0.472 44.487 45.100 -0.235 0.000 1.040 74 G HN 1.151 nan 8.290 nan 0.000 0.568 75 G N -1.345 107.184 108.800 -0.451 0.000 2.587 75 G HA2 0.474 4.434 3.960 -0.000 0.000 0.686 75 G HA3 0.474 4.434 3.960 -0.000 0.000 0.686 75 G C -0.735 173.934 174.900 -0.385 0.000 1.236 75 G CA 0.006 44.728 45.100 -0.631 0.000 0.820 75 G HN 1.363 nan 8.290 nan 0.000 0.645 76 K N -1.471 118.741 120.400 -0.313 0.000 2.575 76 K HA 0.813 5.132 4.320 -0.000 0.000 0.279 76 K C 0.044 176.752 176.600 0.180 0.000 0.969 76 K CA -0.335 55.925 56.287 -0.045 0.000 0.868 76 K CB 1.492 33.915 32.500 -0.128 0.000 1.457 76 K HN 1.610 nan 8.250 nan 0.000 0.426 77 S N 0.279 116.109 115.700 0.216 0.000 2.730 77 S HA 0.337 4.807 4.470 -0.000 0.000 0.284 77 S C 1.348 176.015 174.600 0.113 0.000 1.153 77 S CA -0.718 57.617 58.200 0.226 0.000 0.995 77 S CB 0.309 63.733 63.200 0.374 0.000 1.058 77 S HN 0.819 nan 8.310 nan 0.000 0.552 78 I N -2.240 118.213 120.570 -0.196 0.000 3.111 78 I HA 0.128 4.298 4.170 -0.000 0.000 0.272 78 I C 0.866 176.758 176.117 -0.374 0.000 1.268 78 I CA 0.559 61.683 61.300 -0.294 0.000 1.467 78 I CB -0.518 37.143 38.000 -0.565 0.000 1.087 78 I HN 0.640 nan 8.210 nan 0.000 0.467 79 Y N 2.099 122.371 120.300 -0.048 0.000 2.462 79 Y HA 0.569 5.119 4.550 -0.000 0.000 0.261 79 Y C 1.403 177.315 175.900 0.021 0.000 1.146 79 Y CA 0.173 58.241 58.100 -0.053 0.000 1.283 79 Y CB 0.456 38.826 38.460 -0.150 0.000 1.090 79 Y HN 0.376 nan 8.280 nan 0.000 0.526 80 G N 0.071 108.965 108.800 0.157 0.000 2.302 80 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.276 80 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.276 80 G C -0.154 174.817 174.900 0.118 0.000 1.316 80 G CA -0.227 44.944 45.100 0.118 0.000 0.988 80 G HN -0.015 nan 8.290 nan 0.000 0.479 81 E N 0.025 120.273 120.200 0.080 0.000 2.085 81 E HA 0.059 4.409 4.350 -0.000 0.000 0.194 81 E C 0.864 177.530 176.600 0.111 0.000 0.994 81 E CA 1.860 58.293 56.400 0.056 0.000 0.801 81 E CB -0.059 29.656 29.700 0.025 0.000 0.743 81 E HN 0.494 nan 8.360 nan 0.000 0.453 82 K N -1.515 118.981 120.400 0.159 0.000 2.512 82 K HA 0.415 4.735 4.320 -0.000 0.000 0.263 82 K C -1.182 175.605 176.600 0.312 0.000 0.966 82 K CA -0.782 55.615 56.287 0.183 0.000 0.851 82 K CB 2.040 34.583 32.500 0.071 0.000 1.395 82 K HN 0.045 nan 8.250 nan 0.000 0.440 83 F N -1.366 118.631 119.950 0.077 0.000 2.643 83 F HA 0.478 5.005 4.527 -0.000 0.000 0.314 83 F C -0.223 175.583 175.800 0.010 0.000 1.096 83 F CA -1.256 56.768 58.000 0.041 0.000 0.953 83 F CB 0.980 40.010 39.000 0.051 0.000 1.345 83 F HN 0.409 nan 8.300 nan 0.000 0.468 84 E N 0.633 120.862 120.200 0.049 0.000 2.409 84 E HA 0.047 4.396 4.350 -0.000 0.000 0.257 84 E C -1.095 175.411 176.600 -0.157 0.000 1.150 84 E CA -0.281 56.085 56.400 -0.056 0.000 0.942 84 E CB 0.418 30.118 29.700 -0.000 0.000 0.979 84 E HN 0.611 nan 8.360 nan 0.000 0.447 85 D N 1.958 122.269 120.400 -0.148 0.000 2.358 85 D HA -0.016 4.624 4.640 -0.000 0.000 0.258 85 D C 0.800 176.948 176.300 -0.254 0.000 1.223 85 D CA 0.186 54.044 54.000 -0.236 0.000 0.886 85 D CB 1.056 41.740 40.800 -0.193 0.000 1.120 85 D HN 0.622 nan 8.370 nan 0.000 0.482 86 E N 2.895 122.961 120.200 -0.224 0.000 2.017 86 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 86 E C 0.109 176.578 176.600 -0.218 0.000 0.997 86 E CA 1.162 57.474 56.400 -0.145 0.000 0.804 86 E CB 0.323 29.990 29.700 -0.054 0.000 0.757 86 E HN 0.651 nan 8.360 nan 0.000 0.448 87 N N -3.008 115.475 118.700 -0.361 0.000 3.185 87 N HA 0.126 4.866 4.740 -0.000 0.000 0.238 87 N C -1.432 173.757 175.510 -0.536 0.000 1.451 87 N CA -0.664 52.182 53.050 -0.341 0.000 0.888 87 N CB 0.101 38.522 38.487 -0.110 0.000 1.413 87 N HN -0.040 nan 8.380 nan 0.000 0.511 88 F N 0.037 120.008 119.950 0.035 0.000 2.881 88 F HA 0.538 5.065 4.527 -0.000 0.000 0.343 88 F C 1.077 176.894 175.800 0.030 0.000 1.233 88 F CA -0.695 57.330 58.000 0.042 0.000 1.262 88 F CB -0.174 38.848 39.000 0.037 0.000 0.980 88 F HN 0.454 nan 8.300 nan 0.000 0.506 89 I N -0.248 120.390 120.570 0.114 0.000 2.226 89 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 89 I C 0.916 177.066 176.117 0.054 0.000 1.100 89 I CA 1.159 62.500 61.300 0.069 0.000 1.374 89 I CB -0.030 37.984 38.000 0.024 0.000 1.057 89 I HN -0.007 nan 8.210 nan 0.000 0.413 90 L N 1.005 122.258 121.223 0.049 0.000 2.375 90 L HA 0.268 4.608 4.340 -0.000 0.000 0.271 90 L C -0.052 176.834 176.870 0.026 0.000 1.107 90 L CA -0.222 54.625 54.840 0.011 0.000 0.806 90 L CB 0.850 42.907 42.059 -0.003 0.000 1.146 90 L HN 0.028 nan 8.230 nan 0.000 0.447 91 K N 0.127 120.531 120.400 0.006 0.000 2.238 91 K HA 0.416 4.736 4.320 -0.000 0.000 0.239 91 K C -1.016 175.575 176.600 -0.014 0.000 0.987 91 K CA -0.996 55.318 56.287 0.044 0.000 0.857 91 K CB 1.281 33.836 32.500 0.092 0.000 1.154 91 K HN 0.420 nan 8.250 nan 0.000 0.439 92 H N 0.915 120.062 119.070 0.129 0.000 2.923 92 H HA 0.028 4.584 4.556 -0.000 0.000 0.251 92 H C 0.718 176.117 175.328 0.118 0.000 1.741 92 H CA -0.051 56.081 56.048 0.140 0.000 1.387 92 H CB -0.213 29.673 29.762 0.206 0.000 1.740 92 H HN 0.641 nan 8.280 nan 0.000 0.544 93 T N -1.265 113.379 114.554 0.150 0.000 3.067 93 T HA 0.309 4.658 4.350 -0.000 0.000 0.261 93 T C 1.150 175.915 174.700 0.108 0.000 1.110 93 T CA 0.338 62.506 62.100 0.113 0.000 1.113 93 T CB 0.470 69.378 68.868 0.067 0.000 0.917 93 T HN 0.599 nan 8.240 nan 0.000 0.499 94 G N 0.959 109.832 108.800 0.123 0.000 2.321 94 G HA2 0.465 4.424 3.960 -0.000 0.000 0.296 94 G HA3 0.465 4.424 3.960 -0.000 0.000 0.296 94 G C -3.336 171.630 174.900 0.110 0.000 1.287 94 G CA -1.160 44.005 45.100 0.108 0.000 0.846 94 G HN -0.017 nan 8.290 nan 0.000 0.508 95 P HA 0.362 nan 4.420 nan 0.000 0.266 95 P C 0.981 178.320 177.300 0.065 0.000 1.195 95 P CA 2.025 65.175 63.100 0.083 0.000 0.768 95 P CB 0.952 32.690 31.700 0.064 0.000 0.838 96 G N 2.233 111.072 108.800 0.064 0.000 2.194 96 G HA2 -0.193 3.766 3.960 -0.000 0.000 0.236 96 G HA3 -0.193 3.766 3.960 -0.000 0.000 0.236 96 G C 0.205 175.116 174.900 0.017 0.000 0.987 96 G CA -0.550 44.575 45.100 0.042 0.000 0.635 96 G HN 0.459 nan 8.290 nan 0.000 0.520 97 I N 1.185 121.766 120.570 0.018 0.000 2.648 97 I HA 0.339 4.509 4.170 -0.000 0.000 0.284 97 I C 0.426 176.430 176.117 -0.188 0.000 1.153 97 I CA -0.300 60.965 61.300 -0.059 0.000 1.426 97 I CB 1.124 39.124 38.000 0.000 0.000 1.381 97 I HN 0.176 nan 8.210 nan 0.000 0.571 98 L N 6.873 127.845 121.223 -0.419 0.000 2.296 98 L HA 0.481 4.821 4.340 -0.000 0.000 0.286 98 L C -0.192 176.140 176.870 -0.895 0.000 1.023 98 L CA 0.404 54.809 54.840 -0.725 0.000 0.812 98 L CB 1.442 42.833 42.059 -1.114 0.000 1.223 98 L HN 0.636 nan 8.230 nan 0.000 0.421 99 S N 4.848 120.103 115.700 -0.742 0.000 2.588 99 S HA 0.724 5.193 4.470 -0.000 0.000 0.275 99 S C -0.916 173.648 174.600 -0.060 0.000 1.130 99 S CA -0.842 57.105 58.200 -0.422 0.000 0.855 99 S CB 1.180 64.033 63.200 -0.578 0.000 1.116 99 S HN 0.543 nan 8.310 nan 0.000 0.472 100 M N 3.104 122.923 119.600 0.365 0.000 2.180 100 M HA 0.439 4.919 4.480 -0.000 0.000 0.358 100 M C 0.454 177.137 176.300 0.639 0.000 1.233 100 M CA -0.390 55.181 55.300 0.451 0.000 1.114 100 M CB 0.444 33.217 32.600 0.288 0.000 1.594 100 M HN 0.794 nan 8.290 nan 0.000 0.467 101 A N 4.569 127.747 122.820 0.597 0.000 2.332 101 A HA 0.634 4.954 4.320 -0.000 0.000 0.258 101 A C 0.114 177.928 177.584 0.384 0.000 1.087 101 A CA -0.315 52.045 52.037 0.538 0.000 0.802 101 A CB 0.228 19.436 19.000 0.348 0.000 1.042 101 A HN 0.976 nan 8.150 nan 0.000 0.489 102 N N -2.058 116.845 118.700 0.338 0.000 3.020 102 N HA 0.563 5.302 4.740 -0.000 0.000 0.248 102 N C -0.787 174.802 175.510 0.132 0.000 1.480 102 N CA -0.076 53.079 53.050 0.175 0.000 0.874 102 N CB 1.191 39.744 38.487 0.110 0.000 1.433 102 N HN 0.710 nan 8.380 nan 0.000 0.530 103 A N -0.802 122.059 122.820 0.070 0.000 2.676 103 A HA 0.807 5.127 4.320 -0.000 0.000 0.297 103 A C 0.668 178.272 177.584 0.033 0.000 1.132 103 A CA 0.240 52.309 52.037 0.054 0.000 0.972 103 A CB -1.254 17.768 19.000 0.036 0.000 1.197 103 A HN 1.651 nan 8.150 nan 0.000 0.524 104 G N -0.366 108.448 108.800 0.022 0.000 2.371 104 G HA2 0.198 4.158 3.960 -0.000 0.000 0.663 104 G HA3 0.198 4.158 3.960 -0.000 0.000 0.663 104 G C -3.508 171.389 174.900 -0.005 0.000 1.311 104 G CA -0.873 44.229 45.100 0.004 0.000 0.985 104 G HN 0.056 nan 8.290 nan 0.000 0.566 105 P HA 0.196 nan 4.420 nan 0.000 0.265 105 P C 0.108 177.411 177.300 0.004 0.000 1.193 105 P CA 0.427 63.536 63.100 0.016 0.000 0.765 105 P CB 0.174 31.886 31.700 0.020 0.000 0.823 106 N N 0.327 119.023 118.700 -0.007 0.000 2.738 106 N HA -0.139 4.601 4.740 -0.000 0.000 0.249 106 N C -0.096 175.382 175.510 -0.055 0.000 1.047 106 N CA 1.540 54.564 53.050 -0.044 0.000 0.707 106 N CB -2.012 36.466 38.487 -0.014 0.000 0.937 106 N HN 0.604 nan 8.380 nan 0.000 0.545 107 T N -4.102 110.409 114.554 -0.071 0.000 3.442 107 T HA 0.143 4.493 4.350 -0.000 0.000 0.295 107 T C 0.177 174.823 174.700 -0.089 0.000 1.007 107 T CA -0.632 61.437 62.100 -0.052 0.000 0.962 107 T CB 0.369 69.231 68.868 -0.010 0.000 1.187 107 T HN 0.059 nan 8.240 nan 0.000 0.490 108 N N 1.353 119.900 118.700 -0.256 0.000 2.492 108 N HA 0.376 5.116 4.740 -0.000 0.000 0.262 108 N C 0.765 176.184 175.510 -0.151 0.000 1.202 108 N CA 0.601 53.439 53.050 -0.354 0.000 0.926 108 N CB 1.600 39.502 38.487 -0.976 0.000 1.078 108 N HN 0.585 nan 8.380 nan 0.000 0.454 109 G N 0.297 109.140 108.800 0.071 0.000 2.665 109 G HA2 0.058 4.018 3.960 -0.000 0.000 0.204 109 G HA3 0.058 4.018 3.960 -0.000 0.000 0.204 109 G C 0.601 175.693 174.900 0.320 0.000 1.883 109 G CA 0.127 45.350 45.100 0.206 0.000 0.734 109 G HN 0.540 nan 8.290 nan 0.000 0.811 110 S N -0.888 114.970 115.700 0.263 0.000 2.628 110 S HA 0.286 4.755 4.470 -0.000 0.000 0.246 110 S C 0.619 175.558 174.600 0.565 0.000 1.062 110 S CA -0.137 58.325 58.200 0.437 0.000 1.028 110 S CB 0.221 63.673 63.200 0.419 0.000 0.985 110 S HN 0.376 nan 8.310 nan 0.000 0.551 111 Q N 1.295 121.300 119.800 0.341 0.000 2.352 111 Q HA 0.513 4.852 4.340 -0.000 0.000 0.260 111 Q C -0.792 175.450 176.000 0.403 0.000 0.976 111 Q CA -0.045 55.925 55.803 0.278 0.000 0.881 111 Q CB 0.590 29.418 28.738 0.151 0.000 1.235 111 Q HN 0.654 nan 8.270 nan 0.000 0.419 112 F N -0.040 120.087 119.950 0.295 0.000 2.664 112 F HA 0.795 5.322 4.527 -0.000 0.000 0.317 112 F C -1.313 174.667 175.800 0.300 0.000 1.108 112 F CA -1.692 56.488 58.000 0.300 0.000 0.957 112 F CB 1.102 40.297 39.000 0.326 0.000 1.365 112 F HN 0.410 nan 8.300 nan 0.000 0.475 113 F N -0.294 119.797 119.950 0.234 0.000 2.613 113 F HA 0.830 5.356 4.527 -0.000 0.000 0.310 113 F C -1.843 174.073 175.800 0.194 0.000 1.085 113 F CA -1.917 56.136 58.000 0.088 0.000 0.945 113 F CB 1.390 40.329 39.000 -0.101 0.000 1.298 113 F HN 0.476 nan 8.300 nan 0.000 0.455 114 I N 2.637 123.389 120.570 0.303 0.000 2.339 114 I HA 0.377 4.547 4.170 -0.000 0.000 0.290 114 I C -0.602 175.630 176.117 0.192 0.000 0.994 114 I CA -0.668 60.745 61.300 0.189 0.000 1.191 114 I CB 1.345 39.518 38.000 0.289 0.000 1.343 114 I HN 0.688 nan 8.210 nan 0.000 0.458 115 C N 3.528 122.927 119.300 0.165 0.000 2.536 115 C HA 0.280 4.740 4.460 -0.000 0.000 0.396 115 C C 1.686 176.765 174.990 0.148 0.000 1.279 115 C CA -0.302 58.838 59.018 0.203 0.000 2.148 115 C CB 0.501 28.396 27.740 0.258 0.000 2.584 115 C HN 0.877 nan 8.230 nan 0.000 0.579 116 T N -1.503 113.140 114.554 0.149 0.000 3.129 116 T HA 0.555 4.904 4.350 -0.000 0.000 0.267 116 T C 0.002 174.778 174.700 0.127 0.000 1.018 116 T CA 0.329 62.498 62.100 0.116 0.000 0.903 116 T CB 0.073 68.996 68.868 0.092 0.000 1.067 116 T HN 1.055 nan 8.240 nan 0.000 0.549 117 A N 0.835 123.755 122.820 0.167 0.000 2.599 117 A HA 0.703 5.022 4.320 -0.000 0.000 0.290 117 A C -1.131 176.559 177.584 0.177 0.000 1.101 117 A CA -1.188 50.940 52.037 0.151 0.000 0.674 117 A CB 1.101 20.189 19.000 0.147 0.000 1.277 117 A HN 0.278 nan 8.150 nan 0.000 0.419 118 K N 0.591 121.077 120.400 0.143 0.000 2.368 118 K HA 0.403 4.723 4.320 -0.000 0.000 0.282 118 K C -0.238 176.467 176.600 0.176 0.000 1.035 118 K CA 0.913 57.294 56.287 0.157 0.000 0.973 118 K CB 0.289 32.858 32.500 0.115 0.000 0.957 118 K HN 0.781 nan 8.250 nan 0.000 0.474 119 T N 0.906 115.595 114.554 0.226 0.000 3.410 119 T HA 0.213 4.563 4.350 -0.000 0.000 0.328 119 T C 0.345 175.154 174.700 0.182 0.000 1.567 119 T CA -0.793 61.433 62.100 0.210 0.000 1.626 119 T CB 0.593 69.648 68.868 0.311 0.000 0.939 119 T HN 0.678 nan 8.240 nan 0.000 0.656 120 E N 0.346 120.647 120.200 0.168 0.000 2.130 120 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 120 E C 1.129 177.820 176.600 0.151 0.000 0.998 120 E CA 1.258 57.752 56.400 0.156 0.000 0.806 120 E CB -0.090 29.685 29.700 0.125 0.000 0.738 120 E HN 0.825 nan 8.360 nan 0.000 0.459 121 W N 1.379 122.680 121.300 0.001 0.000 2.364 121 W HA -0.131 4.529 4.660 -0.000 0.000 0.281 121 W C 1.535 178.056 176.519 0.003 0.000 1.219 121 W CA 1.124 58.463 57.345 -0.009 0.000 1.220 121 W CB 0.049 29.488 29.460 -0.035 0.000 1.127 121 W HN -0.001 nan 8.180 nan 0.000 0.556 122 L N 0.069 121.363 121.223 0.118 0.000 2.395 122 L HA -0.031 4.309 4.340 -0.000 0.000 0.218 122 L C 0.352 177.230 176.870 0.014 0.000 1.130 122 L CA 0.250 55.102 54.840 0.020 0.000 0.826 122 L CB -0.990 40.906 42.059 -0.271 0.000 0.941 122 L HN -0.287 nan 8.230 nan 0.000 0.451 123 D N 1.080 121.525 120.400 0.075 0.000 2.493 123 D HA 0.199 4.839 4.640 -0.000 0.000 0.240 123 D C 1.290 177.526 176.300 -0.106 0.000 1.142 123 D CA 1.324 55.426 54.000 0.170 0.000 0.872 123 D CB 1.012 41.893 40.800 0.135 0.000 1.173 123 D HN 0.267 nan 8.370 nan 0.000 0.467 124 G N 2.157 110.834 108.800 -0.205 0.000 2.179 124 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.260 124 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.260 124 G C 0.989 175.230 174.900 -1.098 0.000 0.977 124 G CA 0.665 45.283 45.100 -0.803 0.000 0.641 124 G HN 0.543 nan 8.290 nan 0.000 0.533 125 K N -0.883 119.211 120.400 -0.511 0.000 2.436 125 K HA 0.214 4.533 4.320 -0.000 0.000 0.198 125 K C 0.314 176.790 176.600 -0.206 0.000 1.174 125 K CA 0.010 56.061 56.287 -0.395 0.000 0.951 125 K CB 0.662 32.935 32.500 -0.377 0.000 1.040 125 K HN 0.494 nan 8.250 nan 0.000 0.536 126 H N 0.538 119.846 119.070 0.396 0.000 2.600 126 H HA 0.256 4.812 4.556 -0.000 0.000 0.357 126 H C -0.895 174.799 175.328 0.609 0.000 1.106 126 H CA -0.788 55.591 56.048 0.551 0.000 1.193 126 H CB 2.305 32.460 29.762 0.656 0.000 1.594 126 H HN -0.239 nan 8.280 nan 0.000 0.526 127 V N 4.126 124.341 119.914 0.502 0.000 2.427 127 V HA 0.024 4.144 4.120 -0.000 0.000 0.268 127 V C 0.563 176.829 176.094 0.288 0.000 1.046 127 V CA -0.466 61.999 62.300 0.275 0.000 0.970 127 V CB 0.814 32.664 31.823 0.046 0.000 1.001 127 V HN 0.414 nan 8.190 nan 0.000 0.476 128 V N 7.111 127.114 119.914 0.149 0.000 2.530 128 V HA 0.251 4.371 4.120 -0.000 0.000 0.282 128 V C 0.507 176.703 176.094 0.169 0.000 1.048 128 V CA 0.217 62.515 62.300 -0.003 0.000 0.997 128 V CB 0.644 32.360 31.823 -0.178 0.000 0.987 128 V HN 0.941 nan 8.190 nan 0.000 0.477 129 F N 1.781 121.688 119.950 -0.072 0.000 2.915 129 F HA 0.805 5.332 4.527 -0.000 0.000 0.347 129 F C 0.453 176.047 175.800 -0.343 0.000 1.104 129 F CA 0.079 58.044 58.000 -0.058 0.000 1.126 129 F CB 0.267 39.212 39.000 -0.092 0.000 1.145 129 F HN 0.597 nan 8.300 nan 0.000 0.541 130 G N 1.154 109.371 108.800 -0.972 0.000 2.488 130 G HA2 0.536 4.496 3.960 -0.000 0.000 0.301 130 G HA3 0.536 4.496 3.960 -0.000 0.000 0.301 130 G C -2.155 172.223 174.900 -0.870 0.000 1.339 130 G CA -0.767 43.493 45.100 -1.400 0.000 0.803 130 G HN 0.409 nan 8.290 nan 0.000 0.482 131 K N -1.240 118.781 120.400 -0.631 0.000 2.568 131 K HA 0.663 4.982 4.320 -0.000 0.000 0.273 131 K C -1.172 175.388 176.600 -0.065 0.000 0.951 131 K CA -0.914 55.256 56.287 -0.195 0.000 0.854 131 K CB 2.036 34.555 32.500 0.031 0.000 1.424 131 K HN 0.438 nan 8.250 nan 0.000 0.427 132 V N 3.228 123.137 119.914 -0.009 0.000 2.599 132 V HA -0.015 4.105 4.120 -0.000 0.000 0.300 132 V C 1.281 177.309 176.094 -0.109 0.000 1.034 132 V CA 0.317 62.549 62.300 -0.114 0.000 1.115 132 V CB 0.904 32.660 31.823 -0.112 0.000 0.934 132 V HN 0.911 nan 8.190 nan 0.000 0.485 133 K N 3.351 123.654 120.400 -0.163 0.000 2.190 133 K HA 0.187 4.506 4.320 -0.000 0.000 0.202 133 K C 0.666 177.209 176.600 -0.096 0.000 1.045 133 K CA 0.421 56.651 56.287 -0.095 0.000 0.976 133 K CB 0.466 32.917 32.500 -0.081 0.000 0.849 133 K HN 0.820 nan 8.250 nan 0.000 0.468 134 E N -1.596 118.518 120.200 -0.144 0.000 2.366 134 E HA 0.311 4.660 4.350 -0.000 0.000 0.278 134 E C -0.861 175.654 176.600 -0.142 0.000 0.923 134 E CA -0.046 56.287 56.400 -0.112 0.000 0.761 134 E CB 1.879 31.526 29.700 -0.088 0.000 1.231 134 E HN 0.319 nan 8.360 nan 0.000 0.443 135 G N 3.279 112.022 108.800 -0.095 0.000 2.130 135 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 135 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 135 G C 0.511 175.366 174.900 -0.075 0.000 0.999 135 G CA 0.413 45.463 45.100 -0.083 0.000 0.686 135 G HN 0.527 nan 8.290 nan 0.000 0.515 136 M N 1.959 121.520 119.600 -0.065 0.000 2.202 136 M HA -0.049 4.431 4.480 -0.000 0.000 0.262 136 M C 2.408 178.697 176.300 -0.019 0.000 1.063 136 M CA 2.454 57.730 55.300 -0.040 0.000 1.097 136 M CB -0.455 32.130 32.600 -0.025 0.000 1.382 136 M HN 0.557 nan 8.290 nan 0.000 0.413 137 N N 0.220 118.910 118.700 -0.018 0.000 2.289 137 N HA -0.169 4.571 4.740 -0.000 0.000 0.184 137 N C 1.422 176.932 175.510 0.001 0.000 1.016 137 N CA 1.517 54.563 53.050 -0.007 0.000 0.872 137 N CB -0.742 37.742 38.487 -0.006 0.000 0.973 137 N HN 0.366 nan 8.380 nan 0.000 0.433 138 I N 0.980 121.549 120.570 -0.002 0.000 2.286 138 I HA -0.087 4.083 4.170 -0.000 0.000 0.245 138 I C 2.360 178.483 176.117 0.010 0.000 1.104 138 I CA 0.409 61.717 61.300 0.013 0.000 1.397 138 I CB -1.021 36.987 38.000 0.014 0.000 1.072 138 I HN -0.049 nan 8.210 nan 0.000 0.417 139 V N 1.136 121.048 119.914 -0.004 0.000 2.343 139 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 139 V C 2.436 178.530 176.094 0.000 0.000 1.051 139 V CA 1.654 63.949 62.300 -0.008 0.000 1.036 139 V CB -0.729 31.100 31.823 0.011 0.000 0.654 139 V HN 0.410 nan 8.190 nan 0.000 0.451 140 E N 0.373 120.576 120.200 0.005 0.000 2.110 140 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 140 E C 2.299 178.899 176.600 -0.001 0.000 0.988 140 E CA 1.332 57.735 56.400 0.004 0.000 0.804 140 E CB -0.355 29.346 29.700 0.002 0.000 0.745 140 E HN 0.615 nan 8.360 nan 0.000 0.458 141 A N 0.821 123.649 122.820 0.014 0.000 1.930 141 A HA -0.159 4.160 4.320 -0.000 0.000 0.217 141 A C 2.114 179.751 177.584 0.089 0.000 1.175 141 A CA 1.181 53.236 52.037 0.029 0.000 0.627 141 A CB -0.395 18.646 19.000 0.068 0.000 0.815 141 A HN 0.140 nan 8.150 nan 0.000 0.443 142 M N -0.718 118.945 119.600 0.105 0.000 2.213 142 M HA -0.168 4.312 4.480 -0.000 0.000 0.263 142 M C 1.870 178.257 176.300 0.144 0.000 1.062 142 M CA 1.441 56.841 55.300 0.166 0.000 1.105 142 M CB -0.390 32.186 32.600 -0.040 0.000 1.385 142 M HN 0.460 nan 8.290 nan 0.000 0.417 143 E N 0.156 120.378 120.200 0.038 0.000 2.209 143 E HA -0.190 4.160 4.350 -0.000 0.000 0.196 143 E C 1.888 178.467 176.600 -0.035 0.000 0.993 143 E CA 0.851 57.259 56.400 0.013 0.000 0.819 143 E CB -0.087 29.614 29.700 0.002 0.000 0.745 143 E HN 0.513 nan 8.360 nan 0.000 0.477 144 R N -0.417 119.993 120.500 -0.149 0.000 2.237 144 R HA -0.080 4.260 4.340 -0.000 0.000 0.219 144 R C 1.089 177.119 176.300 -0.450 0.000 1.080 144 R CA 0.770 56.661 56.100 -0.349 0.000 0.995 144 R CB -0.018 29.957 30.300 -0.541 0.000 0.875 144 R HN 0.168 nan 8.270 nan 0.000 0.462 145 F N -0.526 119.423 119.950 -0.000 0.000 2.664 145 F HA 0.279 4.806 4.527 -0.000 0.000 0.303 145 F C 1.531 177.338 175.800 0.011 0.000 1.092 145 F CA -0.549 57.455 58.000 0.007 0.000 1.305 145 F CB 0.494 39.499 39.000 0.009 0.000 1.054 145 F HN -0.043 nan 8.300 nan 0.000 0.565 146 G N -0.077 108.796 108.800 0.121 0.000 2.532 146 G HA2 0.569 4.529 3.960 -0.000 0.000 0.291 146 G HA3 0.569 4.529 3.960 -0.000 0.000 0.291 146 G C -0.575 174.358 174.900 0.056 0.000 1.349 146 G CA -0.057 45.095 45.100 0.086 0.000 1.038 146 G HN 0.185 nan 8.290 nan 0.000 0.518 147 S N -2.476 113.253 115.700 0.048 0.000 2.636 147 S HA 0.390 4.860 4.470 -0.000 0.000 0.268 147 S C 0.823 175.444 174.600 0.036 0.000 1.159 147 S CA -0.738 57.484 58.200 0.037 0.000 0.815 147 S CB 1.611 64.834 63.200 0.038 0.000 1.130 147 S HN 0.546 nan 8.310 nan 0.000 0.471 148 R N 1.520 122.036 120.500 0.027 0.000 2.112 148 R HA -0.162 4.178 4.340 -0.000 0.000 0.242 148 R C 1.908 178.225 176.300 0.030 0.000 1.137 148 R CA 2.254 58.369 56.100 0.024 0.000 0.944 148 R CB -0.778 29.528 30.300 0.010 0.000 0.857 148 R HN 0.866 nan 8.270 nan 0.000 0.435 149 N N -0.543 118.173 118.700 0.027 0.000 2.512 149 N HA -0.068 4.672 4.740 -0.000 0.000 0.183 149 N C 1.263 176.794 175.510 0.035 0.000 1.073 149 N CA 1.318 54.385 53.050 0.028 0.000 0.911 149 N CB 0.274 38.776 38.487 0.026 0.000 0.964 149 N HN 0.426 nan 8.380 nan 0.000 0.447 150 G N 0.058 108.881 108.800 0.039 0.000 2.194 150 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.236 150 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.236 150 G C -0.106 174.821 174.900 0.045 0.000 0.987 150 G CA 0.018 45.138 45.100 0.035 0.000 0.635 150 G HN 0.340 nan 8.290 nan 0.000 0.520 151 K N 2.392 122.823 120.400 0.052 0.000 2.401 151 K HA 0.504 4.824 4.320 -0.000 0.000 0.278 151 K C 1.013 177.658 176.600 0.075 0.000 1.018 151 K CA 0.711 57.035 56.287 0.063 0.000 0.981 151 K CB 0.684 33.217 32.500 0.055 0.000 0.933 151 K HN 0.508 nan 8.250 nan 0.000 0.477 152 T N -1.490 113.116 114.554 0.088 0.000 2.909 152 T HA 0.216 4.565 4.350 -0.000 0.000 0.286 152 T C 1.097 175.862 174.700 0.108 0.000 1.002 152 T CA -0.478 61.689 62.100 0.112 0.000 1.074 152 T CB 1.373 70.307 68.868 0.110 0.000 0.984 152 T HN 0.423 nan 8.240 nan 0.000 0.495 153 S N 0.602 116.395 115.700 0.156 0.000 2.470 153 S HA 0.199 4.669 4.470 -0.000 0.000 0.225 153 S C 0.389 175.055 174.600 0.109 0.000 1.006 153 S CA -0.002 58.285 58.200 0.144 0.000 0.934 153 S CB -0.278 63.038 63.200 0.194 0.000 0.778 153 S HN 0.628 nan 8.310 nan 0.000 0.517 154 K N 0.845 121.279 120.400 0.056 0.000 2.444 154 K HA 0.549 4.868 4.320 -0.000 0.000 0.252 154 K C -1.202 175.338 176.600 -0.101 0.000 0.993 154 K CA -0.685 55.553 56.287 -0.081 0.000 0.847 154 K CB 1.414 33.730 32.500 -0.308 0.000 1.340 154 K HN -0.005 nan 8.250 nan 0.000 0.446 155 K N 1.986 122.333 120.400 -0.088 0.000 2.316 155 K HA 0.286 4.606 4.320 -0.000 0.000 0.289 155 K C -0.690 175.869 176.600 -0.069 0.000 1.070 155 K CA -0.257 56.006 56.287 -0.039 0.000 0.928 155 K CB 0.314 32.807 32.500 -0.011 0.000 1.039 155 K HN 0.363 nan 8.250 nan 0.000 0.480 156 I N 5.192 125.756 120.570 -0.010 0.000 2.307 156 I HA 0.151 4.321 4.170 -0.000 0.000 0.289 156 I C 0.392 176.607 176.117 0.163 0.000 1.021 156 I CA -0.412 60.901 61.300 0.022 0.000 1.224 156 I CB 0.417 38.437 38.000 0.033 0.000 1.376 156 I HN 0.662 nan 8.210 nan 0.000 0.470 157 T N 3.784 118.413 114.554 0.126 0.000 2.930 157 T HA 0.705 5.055 4.350 -0.000 0.000 0.290 157 T C -0.044 174.746 174.700 0.150 0.000 1.052 157 T CA -0.770 61.416 62.100 0.143 0.000 1.017 157 T CB 2.206 71.121 68.868 0.080 0.000 1.137 157 T HN 0.279 nan 8.240 nan 0.000 0.511 158 I N 2.366 122.987 120.570 0.085 0.000 2.269 158 I HA 0.327 4.497 4.170 -0.000 0.000 0.293 158 I C 1.527 177.653 176.117 0.016 0.000 1.106 158 I CA -0.769 60.531 61.300 -0.001 0.000 1.248 158 I CB 0.711 38.551 38.000 -0.267 0.000 1.444 158 I HN 0.966 nan 8.210 nan 0.000 0.497 159 A N 4.311 127.170 122.820 0.064 0.000 1.968 159 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 159 A C 0.687 178.309 177.584 0.065 0.000 1.169 159 A CA 1.319 53.393 52.037 0.063 0.000 0.638 159 A CB -0.065 18.981 19.000 0.075 0.000 0.812 159 A HN 0.667 nan 8.150 nan 0.000 0.446 160 D N -3.102 117.354 120.400 0.093 0.000 2.609 160 D HA 0.525 5.165 4.640 -0.000 0.000 0.239 160 D C -1.232 175.103 176.300 0.057 0.000 1.229 160 D CA 0.163 54.225 54.000 0.103 0.000 0.808 160 D CB 1.869 42.791 40.800 0.203 0.000 1.448 160 D HN 0.516 nan 8.370 nan 0.000 0.433 161 C N 0.351 119.577 119.300 -0.123 0.000 3.307 161 C HA 1.109 5.569 4.460 -0.000 0.000 0.333 161 C C 0.057 174.658 174.990 -0.649 0.000 1.291 161 C CA -0.060 58.675 59.018 -0.471 0.000 1.273 161 C CB 1.132 28.799 27.740 -0.122 0.000 1.580 161 C HN 0.864 nan 8.230 nan 0.000 0.481 162 G N 0.244 108.447 108.800 -0.995 0.000 2.321 162 G HA2 0.507 4.467 3.960 -0.000 0.000 0.296 162 G HA3 0.507 4.467 3.960 -0.000 0.000 0.296 162 G C -2.378 172.395 174.900 -0.213 0.000 1.287 162 G CA -0.441 44.396 45.100 -0.439 0.000 0.846 162 G HN 1.105 nan 8.290 nan 0.000 0.508 163 Q N -0.422 119.408 119.800 0.050 0.000 2.271 163 Q HA 0.668 5.008 4.340 -0.000 0.000 0.258 163 Q C 0.194 176.337 176.000 0.237 0.000 0.936 163 Q CA -0.683 55.198 55.803 0.130 0.000 0.909 163 Q CB 1.582 30.357 28.738 0.063 0.000 1.253 163 Q HN 0.458 nan 8.270 nan 0.000 0.440 164 L N 2.027 123.395 121.223 0.242 0.000 2.276 164 L HA 0.226 4.565 4.340 -0.000 0.000 0.194 164 L C 0.114 177.042 176.870 0.096 0.000 1.099 164 L CA 0.670 55.613 54.840 0.172 0.000 0.800 164 L CB 0.265 42.410 42.059 0.143 0.000 0.994 164 L HN 0.646 nan 8.230 nan 0.000 0.475 165 E N 0.000 120.251 120.200 0.085 0.000 2.725 165 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 165 E CA 0.000 56.434 56.400 0.057 0.000 0.976 165 E CB 0.000 29.727 29.700 0.044 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440