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 1k78_1_A DATA FIRST_RESID 19 DATA SEQUENCE GVNQLGGVFV NGRPLPDVVR QRIVELAHQG VRPCDISRQL RVSHGCVSKI DATA SEQUENCE LGRYYETGSI KPGVIGGSKP KVATPKVVEK IAEYKRQNPT MFAWEIRDRL DATA SEQUENCE LAERVCDNDT VPSVSSINRI IRTK 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 19 G HA2 0.000 nan 3.960 nan 0.000 0.244 19 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 19 G C 0.000 174.725 174.900 -0.291 0.000 0.946 19 G CA 0.000 44.791 45.100 -0.514 0.000 0.502 20 V N 1.837 121.772 119.914 0.035 0.000 2.444 20 V HA 0.393 4.514 4.120 0.002 0.000 0.294 20 V C 0.503 176.786 176.094 0.315 0.000 1.022 20 V CA -1.027 61.381 62.300 0.180 0.000 0.850 20 V CB 1.104 32.975 31.823 0.080 0.000 0.992 20 V HN 0.952 nan 8.190 nan 0.000 0.426 21 N N 3.582 122.483 118.700 0.335 0.000 2.327 21 N HA 0.152 4.894 4.740 0.002 0.000 0.257 21 N C 0.434 175.987 175.510 0.073 0.000 1.281 21 N CA -0.715 52.416 53.050 0.135 0.000 0.942 21 N CB 1.173 39.611 38.487 -0.082 0.000 1.199 21 N HN 0.624 nan 8.380 nan 0.000 0.532 22 Q N -0.536 119.276 119.800 0.021 0.000 2.436 22 Q HA 0.059 4.401 4.340 0.002 0.000 0.209 22 Q C 1.380 177.391 176.000 0.019 0.000 0.965 22 Q CA 0.717 56.532 55.803 0.021 0.000 0.910 22 Q CB -0.116 28.626 28.738 0.007 0.000 0.980 22 Q HN 0.583 nan 8.270 nan 0.000 0.491 23 L N -1.093 120.139 121.223 0.015 0.000 2.592 23 L HA 0.183 4.524 4.340 0.002 0.000 0.227 23 L C 1.054 177.940 176.870 0.027 0.000 1.127 23 L CA 0.337 55.188 54.840 0.018 0.000 0.884 23 L CB 0.182 42.247 42.059 0.010 0.000 1.065 23 L HN 0.359 nan 8.230 nan 0.000 0.457 24 G N 0.075 108.899 108.800 0.040 0.000 2.141 24 G HA2 -0.211 3.751 3.960 0.002 0.000 0.242 24 G HA3 -0.211 3.751 3.960 0.002 0.000 0.242 24 G C 0.462 175.396 174.900 0.057 0.000 0.982 24 G CA -0.158 44.969 45.100 0.045 0.000 0.662 24 G HN 0.495 nan 8.290 nan 0.000 0.527 25 G N -0.730 108.113 108.800 0.073 0.000 2.377 25 G HA2 0.636 4.597 3.960 0.002 0.000 0.299 25 G HA3 0.636 4.597 3.960 0.002 0.000 0.299 25 G C 0.073 175.068 174.900 0.158 0.000 1.150 25 G CA -0.080 45.074 45.100 0.089 0.000 0.847 25 G HN 0.855 nan 8.290 nan 0.000 0.501 26 V N 2.340 122.326 119.914 0.121 0.000 2.530 26 V HA 0.529 4.651 4.120 0.002 0.000 0.282 26 V C -0.032 176.172 176.094 0.184 0.000 1.048 26 V CA 0.033 62.397 62.300 0.106 0.000 0.997 26 V CB -0.145 31.697 31.823 0.033 0.000 0.987 26 V HN 0.638 nan 8.190 nan 0.000 0.477 27 F N 3.442 123.388 119.950 -0.007 0.000 2.643 27 F HA 0.855 5.383 4.527 0.001 0.000 0.314 27 F C -0.989 174.806 175.800 -0.008 0.000 1.096 27 F CA -1.268 56.727 58.000 -0.009 0.000 0.953 27 F CB 1.912 40.905 39.000 -0.011 0.000 1.345 27 F HN 0.088 nan 8.300 nan 0.000 0.468 28 V N 2.964 122.898 119.914 0.035 0.000 2.284 28 V HA 0.240 4.362 4.120 0.002 0.000 0.274 28 V C -0.148 175.994 176.094 0.080 0.000 1.023 28 V CA -0.798 61.454 62.300 -0.079 0.000 0.808 28 V CB 0.648 32.460 31.823 -0.020 0.000 1.035 28 V HN 0.799 nan 8.190 nan 0.000 0.445 29 N N 3.599 122.305 118.700 0.009 0.000 2.301 29 N HA 0.084 4.825 4.740 0.002 0.000 0.267 29 N C 1.319 176.899 175.510 0.117 0.000 1.304 29 N CA 1.966 55.149 53.050 0.221 0.000 0.851 29 N CB 0.893 39.472 38.487 0.153 0.000 1.070 29 N HN 1.052 nan 8.380 nan 0.000 0.483 30 G N 2.957 111.831 108.800 0.123 0.000 2.241 30 G HA2 -0.227 3.734 3.960 0.002 0.000 0.244 30 G HA3 -0.227 3.734 3.960 0.002 0.000 0.244 30 G C 0.227 175.159 174.900 0.052 0.000 0.998 30 G CA -0.097 45.043 45.100 0.066 0.000 0.621 30 G HN 0.628 nan 8.290 nan 0.000 0.519 31 R N 0.825 121.363 120.500 0.065 0.000 2.598 31 R HA 0.550 4.891 4.340 0.002 0.000 0.279 31 R C -2.419 173.911 176.300 0.050 0.000 0.984 31 R CA -1.564 54.564 56.100 0.046 0.000 0.999 31 R CB 0.732 31.054 30.300 0.037 0.000 1.114 31 R HN 0.125 nan 8.270 nan 0.000 0.493 32 P HA 0.101 nan 4.420 nan 0.000 0.272 32 P C -0.469 176.847 177.300 0.028 0.000 1.223 32 P CA -0.674 62.441 63.100 0.023 0.000 0.784 32 P CB 0.434 32.142 31.700 0.014 0.000 0.923 33 L N 4.991 126.226 121.223 0.021 0.000 2.490 33 L HA 0.207 4.549 4.340 0.002 0.000 0.274 33 L C -2.094 174.783 176.870 0.013 0.000 1.201 33 L CA -1.444 53.408 54.840 0.021 0.000 0.869 33 L CB -0.661 41.401 42.059 0.005 0.000 1.123 33 L HN 0.338 nan 8.230 nan 0.000 0.484 34 P HA -0.017 nan 4.420 nan 0.000 0.264 34 P C -0.004 177.295 177.300 -0.001 0.000 1.183 34 P CA 0.037 63.141 63.100 0.007 0.000 0.763 34 P CB 0.458 32.163 31.700 0.009 0.000 0.807 35 D N 1.722 122.120 120.400 -0.003 0.000 2.172 35 D HA -0.146 4.495 4.640 0.002 0.000 0.196 35 D C 1.863 178.153 176.300 -0.016 0.000 0.999 35 D CA 1.033 55.028 54.000 -0.009 0.000 0.856 35 D CB -0.403 40.393 40.800 -0.006 0.000 0.934 35 D HN 0.120 nan 8.370 nan 0.000 0.453 36 V N 0.416 120.323 119.914 -0.011 0.000 2.407 36 V HA -0.217 3.905 4.120 0.002 0.000 0.248 36 V C 2.301 178.383 176.094 -0.019 0.000 1.055 36 V CA 1.343 63.635 62.300 -0.014 0.000 1.049 36 V CB -0.079 31.739 31.823 -0.008 0.000 0.662 36 V HN 0.037 nan 8.190 nan 0.000 0.455 37 V N 0.336 120.241 119.914 -0.015 0.000 2.453 37 V HA -0.173 3.949 4.120 0.002 0.000 0.247 37 V C 2.575 178.650 176.094 -0.031 0.000 1.048 37 V CA 2.171 64.461 62.300 -0.016 0.000 1.049 37 V CB -0.877 30.942 31.823 -0.006 0.000 0.672 37 V HN 0.504 nan 8.190 nan 0.000 0.457 38 R N 0.102 120.582 120.500 -0.034 0.000 2.091 38 R HA -0.215 4.126 4.340 0.002 0.000 0.238 38 R C 2.402 178.653 176.300 -0.083 0.000 1.136 38 R CA 1.770 57.839 56.100 -0.052 0.000 0.959 38 R CB -0.404 29.872 30.300 -0.039 0.000 0.856 38 R HN 0.589 nan 8.270 nan 0.000 0.437 39 Q N -0.059 119.698 119.800 -0.073 0.000 2.084 39 Q HA -0.154 4.188 4.340 0.002 0.000 0.202 39 Q C 2.163 178.107 176.000 -0.094 0.000 0.978 39 Q CA 1.197 56.943 55.803 -0.095 0.000 0.844 39 Q CB -0.085 28.615 28.738 -0.063 0.000 0.898 39 Q HN 0.050 nan 8.270 nan 0.000 0.426 40 R N 1.011 121.475 120.500 -0.060 0.000 2.115 40 R HA -0.051 4.290 4.340 0.002 0.000 0.230 40 R C 1.738 178.007 176.300 -0.052 0.000 1.111 40 R CA 1.172 57.245 56.100 -0.045 0.000 0.976 40 R CB -0.362 29.923 30.300 -0.025 0.000 0.870 40 R HN 0.283 nan 8.270 nan 0.000 0.445 41 I N -0.670 119.860 120.570 -0.066 0.000 2.202 41 I HA -0.256 3.916 4.170 0.002 0.000 0.242 41 I C 1.947 178.004 176.117 -0.099 0.000 1.091 41 I CA 1.119 62.379 61.300 -0.067 0.000 1.368 41 I CB -0.246 37.711 38.000 -0.071 0.000 1.058 41 I HN -0.036 nan 8.210 nan 0.000 0.410 42 V N 0.690 120.494 119.914 -0.184 0.000 2.343 42 V HA -0.273 3.848 4.120 0.002 0.000 0.247 42 V C 2.510 178.511 176.094 -0.154 0.000 1.051 42 V CA 2.073 64.194 62.300 -0.300 0.000 1.036 42 V CB -0.612 30.836 31.823 -0.624 0.000 0.654 42 V HN 0.419 nan 8.190 nan 0.000 0.451 43 E N 0.529 120.666 120.200 -0.104 0.000 2.077 43 E HA -0.177 4.175 4.350 0.002 0.000 0.193 43 E C 2.040 178.675 176.600 0.058 0.000 0.989 43 E CA 1.503 57.902 56.400 -0.001 0.000 0.800 43 E CB -0.418 29.275 29.700 -0.011 0.000 0.746 43 E HN 0.547 nan 8.360 nan 0.000 0.452 44 L N -0.248 120.986 121.223 0.019 0.000 2.083 44 L HA -0.115 4.227 4.340 0.002 0.000 0.209 44 L C 2.475 179.371 176.870 0.044 0.000 1.083 44 L CA 1.110 55.965 54.840 0.025 0.000 0.752 44 L CB -0.578 41.486 42.059 0.009 0.000 0.899 44 L HN 0.211 nan 8.230 nan 0.000 0.433 45 A N -1.130 121.724 122.820 0.058 0.000 1.930 45 A HA -0.259 4.063 4.320 0.002 0.000 0.217 45 A C 2.243 179.916 177.584 0.148 0.000 1.175 45 A CA 1.400 53.499 52.037 0.103 0.000 0.627 45 A CB -0.920 18.160 19.000 0.133 0.000 0.815 45 A HN 0.513 nan 8.150 nan 0.000 0.443 46 H N -0.354 118.748 119.070 0.054 0.000 2.387 46 H HA -0.101 4.457 4.556 0.002 0.000 0.299 46 H C 1.703 177.056 175.328 0.042 0.000 1.099 46 H CA 1.738 57.825 56.048 0.065 0.000 1.315 46 H CB 0.069 29.855 29.762 0.039 0.000 1.380 46 H HN 0.600 nan 8.280 nan 0.000 0.513 47 Q N -0.619 119.152 119.800 -0.049 0.000 2.472 47 Q HA 0.057 4.398 4.340 0.002 0.000 0.208 47 Q C 1.085 177.043 176.000 -0.070 0.000 0.958 47 Q CA 0.488 56.225 55.803 -0.108 0.000 0.932 47 Q CB 0.760 29.479 28.738 -0.032 0.000 1.007 47 Q HN 0.760 nan 8.270 nan 0.000 0.508 48 G N 0.118 108.899 108.800 -0.030 0.000 2.163 48 G HA2 -0.207 3.755 3.960 0.002 0.000 0.213 48 G HA3 -0.207 3.755 3.960 0.002 0.000 0.213 48 G C 0.060 174.962 174.900 0.004 0.000 0.991 48 G CA -0.188 44.904 45.100 -0.014 0.000 0.653 48 G HN 0.171 nan 8.290 nan 0.000 0.518 49 V N 1.549 121.471 119.914 0.013 0.000 2.555 49 V HA 0.343 4.464 4.120 0.002 0.000 0.286 49 V C 1.384 177.493 176.094 0.025 0.000 1.044 49 V CA -0.286 62.023 62.300 0.014 0.000 1.026 49 V CB 1.178 33.009 31.823 0.013 0.000 0.981 49 V HN 0.422 nan 8.190 nan 0.000 0.480 50 R N 5.227 125.738 120.500 0.018 0.000 2.537 50 R HA 0.130 4.472 4.340 0.002 0.000 0.280 50 R C -1.490 174.824 176.300 0.024 0.000 1.058 50 R CA -1.276 54.837 56.100 0.021 0.000 1.057 50 R CB 0.792 31.097 30.300 0.008 0.000 0.973 50 R HN 0.472 nan 8.270 nan 0.000 0.438 51 P HA -0.253 nan 4.420 nan 0.000 0.216 51 P C 1.129 178.445 177.300 0.028 0.000 1.154 51 P CA 1.314 64.437 63.100 0.039 0.000 0.865 51 P CB -0.039 31.693 31.700 0.053 0.000 0.789 52 C N -1.815 117.488 119.300 0.005 0.000 2.413 52 C HA -0.104 4.357 4.460 0.002 0.000 0.277 52 C C 2.172 177.167 174.990 0.008 0.000 1.265 52 C CA 0.765 59.779 59.018 -0.007 0.000 1.752 52 C CB -1.825 25.891 27.740 -0.040 0.000 1.998 52 C HN 0.186 nan 8.230 nan 0.000 0.489 53 D N 1.286 121.690 120.400 0.007 0.000 2.149 53 D HA 0.036 4.678 4.640 0.002 0.000 0.201 53 D C 2.185 178.492 176.300 0.012 0.000 0.972 53 D CA 1.077 55.082 54.000 0.008 0.000 0.835 53 D CB -0.280 40.524 40.800 0.006 0.000 0.966 53 D HN 0.576 nan 8.370 nan 0.000 0.476 54 I N 0.829 121.408 120.570 0.016 0.000 2.179 54 I HA -0.260 3.911 4.170 0.002 0.000 0.242 54 I C 2.633 178.760 176.117 0.016 0.000 1.088 54 I CA 0.831 62.139 61.300 0.014 0.000 1.357 54 I CB -0.286 37.723 38.000 0.014 0.000 1.051 54 I HN -0.037 nan 8.210 nan 0.000 0.409 55 S N 1.081 116.797 115.700 0.027 0.000 2.353 55 S HA -0.225 4.246 4.470 0.002 0.000 0.222 55 S C 2.247 176.862 174.600 0.024 0.000 1.035 55 S CA 1.451 59.671 58.200 0.033 0.000 1.025 55 S CB -0.222 63.022 63.200 0.074 0.000 0.902 55 S HN 0.309 nan 8.310 nan 0.000 0.440 56 R N 0.292 120.806 120.500 0.023 0.000 2.081 56 R HA -0.054 4.288 4.340 0.002 0.000 0.235 56 R C 2.865 179.173 176.300 0.014 0.000 1.131 56 R CA 1.934 58.044 56.100 0.018 0.000 0.960 56 R CB -0.380 29.929 30.300 0.014 0.000 0.856 56 R HN 0.611 nan 8.270 nan 0.000 0.436 57 Q N 0.231 120.038 119.800 0.011 0.000 2.046 57 Q HA -0.069 4.272 4.340 0.002 0.000 0.200 57 Q C 1.981 177.986 176.000 0.009 0.000 0.975 57 Q CA 1.126 56.934 55.803 0.009 0.000 0.836 57 Q CB 0.056 28.798 28.738 0.007 0.000 0.896 57 Q HN 0.323 nan 8.270 nan 0.000 0.428 58 L N 0.011 121.239 121.223 0.008 0.000 2.554 58 L HA 0.120 4.461 4.340 0.002 0.000 0.226 58 L C -0.061 176.816 176.870 0.011 0.000 1.137 58 L CA 0.020 54.864 54.840 0.008 0.000 0.863 58 L CB -0.032 42.028 42.059 0.002 0.000 0.985 58 L HN 0.203 nan 8.230 nan 0.000 0.451 59 R N -0.379 120.128 120.500 0.012 0.000 3.261 59 R HA -0.114 4.227 4.340 0.002 0.000 0.257 59 R C -1.061 175.241 176.300 0.004 0.000 1.014 59 R CA -0.046 56.063 56.100 0.014 0.000 0.681 59 R CB -2.115 28.199 30.300 0.024 0.000 1.155 59 R HN 0.083 nan 8.270 nan 0.000 0.424 60 V N 0.823 120.732 119.914 -0.008 0.000 2.656 60 V HA 0.329 4.450 4.120 0.002 0.000 0.307 60 V C 0.690 176.756 176.094 -0.046 0.000 1.051 60 V CA -0.399 61.881 62.300 -0.033 0.000 0.893 60 V CB 2.199 34.008 31.823 -0.024 0.000 0.999 60 V HN 0.462 nan 8.190 nan 0.000 0.426 61 S N 3.036 118.675 115.700 -0.102 0.000 2.558 61 S HA -0.032 4.439 4.470 0.002 0.000 0.291 61 S C 1.298 175.837 174.600 -0.102 0.000 1.306 61 S CA 0.532 58.653 58.200 -0.131 0.000 1.056 61 S CB 0.068 63.138 63.200 -0.216 0.000 0.836 61 S HN 1.037 nan 8.310 nan 0.000 0.504 62 H N 1.810 120.856 119.070 -0.041 0.000 2.489 62 H HA -0.028 4.529 4.556 0.002 0.000 0.293 62 H C 1.782 177.094 175.328 -0.027 0.000 1.066 62 H CA 1.174 57.206 56.048 -0.027 0.000 1.305 62 H CB -0.915 28.837 29.762 -0.017 0.000 1.386 62 H HN 0.746 nan 8.280 nan 0.000 0.551 63 G N 0.779 109.284 108.800 -0.492 0.000 2.408 63 G HA2 -0.289 3.672 3.960 0.002 0.000 0.217 63 G HA3 -0.289 3.672 3.960 0.002 0.000 0.217 63 G C 1.989 176.817 174.900 -0.120 0.000 1.150 63 G CA 0.742 45.672 45.100 -0.283 0.000 0.776 63 G HN 0.578 nan 8.290 nan 0.000 0.542 64 C N -0.042 119.185 119.300 -0.122 0.000 2.453 64 C HA 0.045 4.507 4.460 0.002 0.000 0.277 64 C C 3.031 177.994 174.990 -0.045 0.000 1.262 64 C CA 1.069 60.040 59.018 -0.079 0.000 1.718 64 C CB -0.970 26.717 27.740 -0.088 0.000 2.031 64 C HN 0.236 nan 8.230 nan 0.000 0.480 65 V N 0.678 120.575 119.914 -0.028 0.000 2.332 65 V HA -0.196 3.926 4.120 0.002 0.000 0.248 65 V C 2.841 178.934 176.094 -0.001 0.000 1.055 65 V CA 2.522 64.816 62.300 -0.009 0.000 1.038 65 V CB -1.047 30.790 31.823 0.023 0.000 0.651 65 V HN 0.734 nan 8.190 nan 0.000 0.450 66 S N -0.858 114.859 115.700 0.029 0.000 2.370 66 S HA -0.278 4.193 4.470 0.002 0.000 0.226 66 S C 2.070 176.677 174.600 0.010 0.000 1.033 66 S CA 2.162 60.389 58.200 0.045 0.000 1.011 66 S CB -0.187 63.065 63.200 0.087 0.000 0.852 66 S HN 0.529 nan 8.310 nan 0.000 0.457 67 K N 0.805 121.201 120.400 -0.008 0.000 2.002 67 K HA 0.116 4.437 4.320 0.002 0.000 0.209 67 K C 1.946 178.531 176.600 -0.026 0.000 1.048 67 K CA 1.644 57.922 56.287 -0.015 0.000 0.930 67 K CB -0.431 32.055 32.500 -0.024 0.000 0.714 67 K HN 0.434 nan 8.250 nan 0.000 0.438 68 I N 0.456 121.003 120.570 -0.038 0.000 2.163 68 I HA -0.321 3.850 4.170 0.002 0.000 0.243 68 I C 2.042 178.107 176.117 -0.086 0.000 1.085 68 I CA 1.241 62.511 61.300 -0.050 0.000 1.347 68 I CB -0.231 37.735 38.000 -0.057 0.000 1.044 68 I HN 0.144 nan 8.210 nan 0.000 0.408 69 L N 0.145 121.285 121.223 -0.138 0.000 2.027 69 L HA -0.122 4.219 4.340 0.002 0.000 0.206 69 L C 2.723 179.372 176.870 -0.369 0.000 1.074 69 L CA 1.601 56.242 54.840 -0.332 0.000 0.745 69 L CB -1.245 40.647 42.059 -0.279 0.000 0.898 69 L HN 0.323 nan 8.230 nan 0.000 0.433 70 G N -0.373 108.360 108.800 -0.112 0.000 2.440 70 G HA2 -0.310 3.651 3.960 0.002 0.000 0.218 70 G HA3 -0.310 3.651 3.960 0.002 0.000 0.218 70 G C 1.768 176.670 174.900 0.004 0.000 1.154 70 G CA 0.764 45.872 45.100 0.013 0.000 0.767 70 G HN 0.250 nan 8.290 nan 0.000 0.552 71 R N -1.090 119.400 120.500 -0.017 0.000 2.092 71 R HA -0.074 4.268 4.340 0.002 0.000 0.231 71 R C 2.248 178.546 176.300 -0.003 0.000 1.119 71 R CA 1.168 57.267 56.100 -0.001 0.000 0.970 71 R CB -0.407 29.895 30.300 0.004 0.000 0.864 71 R HN 0.464 nan 8.270 nan 0.000 0.440 72 Y N 0.130 120.340 120.300 -0.150 0.000 2.163 72 Y HA -0.231 4.321 4.550 0.002 0.000 0.288 72 Y C 1.460 177.336 175.900 -0.040 0.000 1.136 72 Y CA 1.667 59.681 58.100 -0.143 0.000 1.147 72 Y CB -0.490 37.822 38.460 -0.247 0.000 0.987 72 Y HN 0.101 nan 8.280 nan 0.000 0.509 73 Y N -0.429 119.826 120.300 -0.076 0.000 2.352 73 Y HA -0.186 4.365 4.550 0.002 0.000 0.292 73 Y C 2.326 178.131 175.900 -0.159 0.000 1.136 73 Y CA 0.852 58.864 58.100 -0.146 0.000 1.227 73 Y CB 0.003 38.467 38.460 0.006 0.000 0.991 73 Y HN 0.187 nan 8.280 nan 0.000 0.545 74 E N -0.693 119.527 120.200 0.032 0.000 2.166 74 E HA -0.056 4.296 4.350 0.002 0.000 0.192 74 E C 1.907 178.477 176.600 -0.049 0.000 0.967 74 E CA 1.172 57.573 56.400 0.002 0.000 0.840 74 E CB 0.154 29.867 29.700 0.021 0.000 0.795 74 E HN 0.078 nan 8.360 nan 0.000 0.470 75 T N -2.209 112.294 114.554 -0.085 0.000 3.018 75 T HA 0.262 4.613 4.350 0.002 0.000 0.246 75 T C 1.078 175.699 174.700 -0.131 0.000 1.026 75 T CA 0.655 62.707 62.100 -0.080 0.000 1.081 75 T CB 0.573 69.418 68.868 -0.039 0.000 0.970 75 T HN 0.323 nan 8.240 nan 0.000 0.475 76 G N 1.364 109.999 108.800 -0.275 0.000 2.194 76 G HA2 -0.210 3.751 3.960 0.002 0.000 0.236 76 G HA3 -0.210 3.751 3.960 0.002 0.000 0.236 76 G C 0.327 175.191 174.900 -0.060 0.000 0.987 76 G CA 0.432 45.327 45.100 -0.342 0.000 0.635 76 G HN 0.725 nan 8.290 nan 0.000 0.520 77 S N -0.290 115.425 115.700 0.025 0.000 2.593 77 S HA 0.703 5.175 4.470 0.002 0.000 0.297 77 S C 1.375 176.081 174.600 0.176 0.000 1.112 77 S CA -0.179 58.088 58.200 0.111 0.000 1.043 77 S CB 1.150 64.376 63.200 0.044 0.000 1.054 77 S HN 1.065 nan 8.310 nan 0.000 0.516 78 I N -0.176 120.469 120.570 0.124 0.000 3.956 78 I HA 0.526 4.698 4.170 0.002 0.000 0.333 78 I C 0.155 176.288 176.117 0.027 0.000 1.302 78 I CA -0.554 60.783 61.300 0.061 0.000 1.122 78 I CB -0.015 37.984 38.000 -0.001 0.000 1.013 78 I HN 0.236 nan 8.210 nan 0.000 0.405 79 K N 4.017 124.435 120.400 0.030 0.000 2.350 79 K HA 0.329 4.651 4.320 0.002 0.000 0.279 79 K C -2.093 174.514 176.600 0.012 0.000 1.027 79 K CA -1.539 54.758 56.287 0.016 0.000 0.969 79 K CB 0.316 32.826 32.500 0.016 0.000 0.954 79 K HN 0.143 nan 8.250 nan 0.000 0.474 80 P HA 0.132 nan 4.420 nan 0.000 0.274 80 P C -0.014 177.289 177.300 0.005 0.000 1.256 80 P CA -0.574 62.528 63.100 0.004 0.000 0.795 80 P CB 0.679 32.381 31.700 0.004 0.000 1.038 81 G N -0.287 108.515 108.800 0.004 0.000 2.684 81 G HA2 0.300 4.261 3.960 0.002 0.000 0.255 81 G HA3 0.300 4.261 3.960 0.002 0.000 0.255 81 G C -0.406 174.496 174.900 0.004 0.000 1.219 81 G CA -0.581 44.521 45.100 0.003 0.000 0.901 81 G HN 0.354 nan 8.290 nan 0.000 0.548 82 V N 1.229 121.145 119.914 0.004 0.000 2.427 82 V HA 0.172 4.294 4.120 0.002 0.000 0.268 82 V C 0.646 176.743 176.094 0.004 0.000 1.046 82 V CA -0.064 62.238 62.300 0.004 0.000 0.970 82 V CB 0.330 32.155 31.823 0.003 0.000 1.001 82 V HN 0.389 nan 8.190 nan 0.000 0.476 83 I N 4.401 124.973 120.570 0.005 0.000 2.532 83 I HA 0.683 4.854 4.170 0.002 0.000 0.292 83 I C 1.066 177.186 176.117 0.005 0.000 1.014 83 I CA 0.534 61.837 61.300 0.005 0.000 1.340 83 I CB 1.159 39.164 38.000 0.007 0.000 1.422 83 I HN 0.883 nan 8.210 nan 0.000 0.528 84 G N 3.213 112.016 108.800 0.005 0.000 2.698 84 G HA2 0.305 4.267 3.960 0.002 0.000 0.225 84 G HA3 0.305 4.267 3.960 0.002 0.000 0.225 84 G C -0.020 174.882 174.900 0.004 0.000 1.345 84 G CA -0.348 44.755 45.100 0.005 0.000 0.871 84 G HN 1.641 nan 8.290 nan 0.000 0.540 85 G N -2.073 106.729 108.800 0.004 0.000 2.760 85 G HA2 0.471 4.433 3.960 0.002 0.000 0.246 85 G HA3 0.471 4.433 3.960 0.002 0.000 0.246 85 G C 0.313 175.215 174.900 0.003 0.000 1.359 85 G CA 1.002 46.104 45.100 0.003 0.000 0.861 85 G HN 3.120 nan 8.290 nan 0.000 0.541 86 S N -1.050 114.651 115.700 0.003 0.000 2.587 86 S HA 0.768 5.239 4.470 0.002 0.000 0.269 86 S C -0.898 173.703 174.600 0.003 0.000 1.154 86 S CA -0.616 57.586 58.200 0.003 0.000 0.824 86 S CB 2.201 65.403 63.200 0.004 0.000 1.118 86 S HN 0.902 nan 8.310 nan 0.000 0.462 87 K N 0.748 121.149 120.400 0.002 0.000 2.095 87 K HA 0.578 4.900 4.320 0.002 0.000 0.252 87 K C -2.601 174.000 176.600 0.002 0.000 0.977 87 K CA -1.899 54.389 56.287 0.002 0.000 0.900 87 K CB 0.330 32.830 32.500 0.001 0.000 1.060 87 K HN 0.511 nan 8.250 nan 0.000 0.449 88 P HA 0.107 nan 4.420 nan 0.000 0.267 88 P C 0.206 177.508 177.300 0.003 0.000 1.200 88 P CA 0.034 63.135 63.100 0.002 0.000 0.772 88 P CB 0.783 32.483 31.700 -0.000 0.000 0.855 89 K N 0.856 121.259 120.400 0.005 0.000 2.312 89 K HA 0.047 4.368 4.320 0.002 0.000 0.206 89 K C 1.441 178.045 176.600 0.007 0.000 1.121 89 K CA 0.729 57.020 56.287 0.006 0.000 0.923 89 K CB 0.032 32.536 32.500 0.007 0.000 1.162 89 K HN 0.321 nan 8.250 nan 0.000 0.478 90 V N -1.882 118.037 119.914 0.008 0.000 3.085 90 V HA 0.319 4.440 4.120 0.002 0.000 0.245 90 V C 1.298 177.397 176.094 0.007 0.000 1.114 90 V CA 0.418 62.724 62.300 0.011 0.000 1.108 90 V CB 0.071 31.904 31.823 0.016 0.000 0.798 90 V HN 0.072 nan 8.190 nan 0.000 0.471 91 A N 1.880 124.702 122.820 0.005 0.000 3.029 91 A HA 0.381 4.702 4.320 0.002 0.000 0.251 91 A C 0.804 178.385 177.584 -0.006 0.000 1.749 91 A CA 0.253 52.289 52.037 -0.000 0.000 1.386 91 A CB -1.762 17.238 19.000 0.001 0.000 1.043 91 A HN 0.509 nan 8.150 nan 0.000 0.638 92 T N 1.786 116.336 114.554 -0.007 0.000 2.903 92 T HA 0.128 4.480 4.350 0.002 0.000 0.314 92 T C -1.269 173.420 174.700 -0.017 0.000 1.078 92 T CA -0.306 61.788 62.100 -0.010 0.000 1.114 92 T CB 0.626 69.489 68.868 -0.008 0.000 0.987 92 T HN 0.241 nan 8.240 nan 0.000 0.548 93 P HA -0.147 nan 4.420 nan 0.000 0.216 93 P C 1.450 178.730 177.300 -0.032 0.000 1.150 93 P CA 1.189 64.275 63.100 -0.022 0.000 0.843 93 P CB 0.113 31.803 31.700 -0.017 0.000 0.787 94 K N -0.956 119.425 120.400 -0.032 0.000 2.076 94 K HA -0.025 4.297 4.320 0.002 0.000 0.204 94 K C 1.798 178.360 176.600 -0.063 0.000 1.051 94 K CA 1.196 57.457 56.287 -0.043 0.000 0.949 94 K CB -1.237 31.244 32.500 -0.031 0.000 0.726 94 K HN -0.081 nan 8.250 nan 0.000 0.443 95 V N 1.901 121.785 119.914 -0.049 0.000 2.343 95 V HA -0.224 3.898 4.120 0.002 0.000 0.247 95 V C 2.465 178.510 176.094 -0.082 0.000 1.051 95 V CA 1.482 63.747 62.300 -0.059 0.000 1.036 95 V CB -0.211 31.597 31.823 -0.025 0.000 0.654 95 V HN 0.204 nan 8.190 nan 0.000 0.451 96 V N -0.224 119.654 119.914 -0.061 0.000 2.343 96 V HA -0.284 3.837 4.120 0.002 0.000 0.247 96 V C 2.458 178.499 176.094 -0.089 0.000 1.051 96 V CA 2.321 64.584 62.300 -0.060 0.000 1.036 96 V CB -0.546 31.254 31.823 -0.038 0.000 0.654 96 V HN 0.645 nan 8.190 nan 0.000 0.451 97 E N -0.262 119.882 120.200 -0.093 0.000 2.150 97 E HA -0.217 4.135 4.350 0.002 0.000 0.193 97 E C 2.249 178.739 176.600 -0.183 0.000 0.985 97 E CA 0.805 57.141 56.400 -0.106 0.000 0.814 97 E CB 0.084 29.735 29.700 -0.081 0.000 0.752 97 E HN 0.370 nan 8.360 nan 0.000 0.466 98 K N 0.596 120.845 120.400 -0.251 0.000 2.057 98 K HA -0.101 4.221 4.320 0.002 0.000 0.207 98 K C 2.150 178.305 176.600 -0.742 0.000 1.049 98 K CA 0.816 56.799 56.287 -0.506 0.000 0.931 98 K CB -0.360 31.857 32.500 -0.472 0.000 0.714 98 K HN 0.294 nan 8.250 nan 0.000 0.440 99 I N 0.865 121.191 120.570 -0.406 0.000 2.286 99 I HA -0.271 3.901 4.170 0.002 0.000 0.248 99 I C 2.368 178.402 176.117 -0.140 0.000 1.115 99 I CA 1.151 62.316 61.300 -0.225 0.000 1.392 99 I CB -0.365 37.590 38.000 -0.074 0.000 1.065 99 I HN 0.041 nan 8.210 nan 0.000 0.418 100 A N 0.763 123.502 122.820 -0.133 0.000 1.898 100 A HA -0.224 4.098 4.320 0.002 0.000 0.216 100 A C 2.436 179.982 177.584 -0.064 0.000 1.181 100 A CA 2.090 54.083 52.037 -0.073 0.000 0.620 100 A CB -1.002 17.959 19.000 -0.065 0.000 0.819 100 A HN 0.459 nan 8.150 nan 0.000 0.442 101 E N -0.904 119.221 120.200 -0.125 0.000 2.110 101 E HA -0.213 4.139 4.350 0.002 0.000 0.193 101 E C 1.856 178.501 176.600 0.075 0.000 0.988 101 E CA 1.256 57.619 56.400 -0.061 0.000 0.804 101 E CB -1.107 28.527 29.700 -0.111 0.000 0.745 101 E HN 0.885 nan 8.360 nan 0.000 0.458 102 Y N 0.217 120.498 120.300 -0.032 0.000 2.200 102 Y HA -0.143 4.408 4.550 0.002 0.000 0.290 102 Y C 2.731 178.599 175.900 -0.054 0.000 1.137 102 Y CA 1.020 59.093 58.100 -0.045 0.000 1.163 102 Y CB 0.181 38.613 38.460 -0.047 0.000 0.988 102 Y HN 0.084 nan 8.280 nan 0.000 0.518 103 K N 0.682 121.151 120.400 0.115 0.000 2.057 103 K HA -0.135 4.187 4.320 0.002 0.000 0.207 103 K C 1.983 178.592 176.600 0.016 0.000 1.049 103 K CA 1.033 57.343 56.287 0.039 0.000 0.931 103 K CB -0.424 32.089 32.500 0.021 0.000 0.714 103 K HN 0.301 nan 8.250 nan 0.000 0.440 104 R N 0.716 121.228 120.500 0.020 0.000 2.096 104 R HA -0.100 4.241 4.340 0.002 0.000 0.235 104 R C 2.414 178.718 176.300 0.007 0.000 1.127 104 R CA 1.382 57.486 56.100 0.007 0.000 0.968 104 R CB 0.012 30.315 30.300 0.004 0.000 0.861 104 R HN 0.304 nan 8.270 nan 0.000 0.440 105 Q N -0.315 119.500 119.800 0.024 0.000 2.079 105 Q HA -0.074 4.268 4.340 0.002 0.000 0.200 105 Q C -0.177 175.809 176.000 -0.022 0.000 0.974 105 Q CA 1.143 56.951 55.803 0.010 0.000 0.840 105 Q CB 0.230 28.988 28.738 0.033 0.000 0.898 105 Q HN 0.284 nan 8.270 nan 0.000 0.430 106 N N -0.436 118.244 118.700 -0.033 0.000 2.690 106 N HA 0.146 4.887 4.740 0.002 0.000 0.255 106 N C -2.448 173.013 175.510 -0.081 0.000 1.195 106 N CA -0.935 52.069 53.050 -0.076 0.000 0.790 106 N CB 1.801 40.215 38.487 -0.121 0.000 1.216 106 N HN -0.122 nan 8.380 nan 0.000 0.528 107 P HA -0.191 nan 4.420 nan 0.000 0.218 107 P C 1.218 178.467 177.300 -0.086 0.000 1.146 107 P CA 1.363 64.430 63.100 -0.055 0.000 0.813 107 P CB 0.191 31.868 31.700 -0.039 0.000 0.778 108 T N -5.797 108.673 114.554 -0.140 0.000 3.081 108 T HA 0.132 4.484 4.350 0.002 0.000 0.250 108 T C 0.735 175.184 174.700 -0.418 0.000 1.100 108 T CA -0.206 61.763 62.100 -0.217 0.000 1.038 108 T CB -0.783 67.957 68.868 -0.214 0.000 0.962 108 T HN -0.022 nan 8.240 nan 0.000 0.516 109 M N 2.003 121.394 119.600 -0.349 0.000 2.251 109 M HA 0.299 4.780 4.480 0.002 0.000 0.343 109 M C -0.912 175.158 176.300 -0.384 0.000 1.245 109 M CA -0.132 54.901 55.300 -0.445 0.000 1.061 109 M CB 0.108 32.544 32.600 -0.273 0.000 1.723 109 M HN 0.076 nan 8.290 nan 0.000 0.449 110 F N 2.774 122.530 119.950 -0.323 0.000 2.378 110 F HA 0.392 4.920 4.527 0.002 0.000 0.319 110 F C 1.348 176.971 175.800 -0.294 0.000 1.155 110 F CA -0.189 57.617 58.000 -0.323 0.000 1.157 110 F CB 0.131 38.821 39.000 -0.516 0.000 1.252 110 F HN 0.770 nan 8.300 nan 0.000 0.550 111 A N 2.659 125.538 122.820 0.099 0.000 1.908 111 A HA -0.168 4.153 4.320 0.002 0.000 0.218 111 A C 1.938 179.587 177.584 0.108 0.000 1.181 111 A CA 1.745 53.837 52.037 0.091 0.000 0.627 111 A CB -1.306 17.771 19.000 0.129 0.000 0.818 111 A HN 0.923 nan 8.150 nan 0.000 0.445 112 W N 0.218 121.588 121.300 0.117 0.000 2.425 112 W HA -0.059 4.602 4.660 0.002 0.000 0.277 112 W C 1.109 177.681 176.519 0.087 0.000 1.231 112 W CA 1.034 58.428 57.345 0.082 0.000 1.248 112 W CB -0.736 28.757 29.460 0.054 0.000 1.117 112 W HN 0.474 nan 8.180 nan 0.000 0.568 113 E N 1.084 120.979 120.200 -0.509 0.000 2.158 113 E HA -0.097 4.255 4.350 0.002 0.000 0.191 113 E C 2.294 178.773 176.600 -0.200 0.000 0.982 113 E CA 1.163 57.255 56.400 -0.513 0.000 0.823 113 E CB -0.209 29.021 29.700 -0.785 0.000 0.766 113 E HN 0.277 nan 8.360 nan 0.000 0.468 114 I N 1.017 121.518 120.570 -0.114 0.000 2.252 114 I HA -0.242 3.930 4.170 0.002 0.000 0.245 114 I C 2.737 178.908 176.117 0.089 0.000 1.102 114 I CA 0.859 62.167 61.300 0.014 0.000 1.385 114 I CB -0.222 37.843 38.000 0.109 0.000 1.064 114 I HN 0.041 nan 8.210 nan 0.000 0.414 115 R N 1.086 121.650 120.500 0.108 0.000 2.091 115 R HA -0.217 4.125 4.340 0.002 0.000 0.238 115 R C 1.700 178.071 176.300 0.118 0.000 1.136 115 R CA 2.057 58.236 56.100 0.132 0.000 0.959 115 R CB -0.218 30.181 30.300 0.165 0.000 0.856 115 R HN 0.342 nan 8.270 nan 0.000 0.437 116 D N -0.213 120.256 120.400 0.115 0.000 2.149 116 D HA -0.137 4.504 4.640 0.002 0.000 0.201 116 D C 1.912 178.229 176.300 0.029 0.000 0.972 116 D CA 0.761 54.818 54.000 0.095 0.000 0.835 116 D CB -0.214 40.669 40.800 0.139 0.000 0.966 116 D HN 0.217 nan 8.370 nan 0.000 0.476 117 R N 0.488 120.962 120.500 -0.044 0.000 2.148 117 R HA 0.038 4.380 4.340 0.002 0.000 0.223 117 R C 2.387 178.707 176.300 0.034 0.000 1.088 117 R CA 0.157 56.181 56.100 -0.126 0.000 0.985 117 R CB -0.190 29.820 30.300 -0.484 0.000 0.880 117 R HN 0.215 nan 8.270 nan 0.000 0.451 118 L N 0.531 121.848 121.223 0.156 0.000 2.083 118 L HA -0.200 4.142 4.340 0.002 0.000 0.209 118 L C 2.277 179.216 176.870 0.116 0.000 1.083 118 L CA 1.178 56.143 54.840 0.210 0.000 0.752 118 L CB -0.260 41.906 42.059 0.178 0.000 0.899 118 L HN 0.218 nan 8.230 nan 0.000 0.433 119 L N -0.817 120.456 121.223 0.085 0.000 2.049 119 L HA -0.093 4.248 4.340 0.002 0.000 0.203 119 L C 2.828 179.728 176.870 0.049 0.000 1.074 119 L CA 1.010 55.887 54.840 0.062 0.000 0.749 119 L CB -0.784 41.310 42.059 0.059 0.000 0.907 119 L HN 0.164 nan 8.230 nan 0.000 0.439 120 A N -0.133 122.710 122.820 0.038 0.000 2.084 120 A HA -0.216 4.105 4.320 0.002 0.000 0.221 120 A C 1.977 179.577 177.584 0.026 0.000 1.161 120 A CA 1.782 53.832 52.037 0.023 0.000 0.653 120 A CB -0.413 18.587 19.000 0.001 0.000 0.802 120 A HN 0.556 nan 8.150 nan 0.000 0.457 121 E N -1.700 118.528 120.200 0.046 0.000 2.481 121 E HA 0.141 4.493 4.350 0.002 0.000 0.198 121 E C -0.228 176.406 176.600 0.056 0.000 1.027 121 E CA -0.248 56.187 56.400 0.058 0.000 0.900 121 E CB 0.238 29.999 29.700 0.101 0.000 0.993 121 E HN 0.527 nan 8.360 nan 0.000 0.482 122 R N -0.033 120.499 120.500 0.054 0.000 3.532 122 R HA -0.139 4.203 4.340 0.002 0.000 0.284 122 R C 0.716 177.042 176.300 0.044 0.000 1.140 122 R CA 0.161 56.287 56.100 0.044 0.000 0.768 122 R CB -2.508 27.812 30.300 0.032 0.000 1.252 122 R HN 0.051 nan 8.270 nan 0.000 0.454 123 V N -1.235 118.713 119.914 0.057 0.000 3.129 123 V HA -0.056 4.065 4.120 0.002 0.000 0.259 123 V C 1.061 177.175 176.094 0.034 0.000 1.116 123 V CA 1.426 63.751 62.300 0.042 0.000 1.127 123 V CB 0.373 32.224 31.823 0.046 0.000 0.742 123 V HN 0.517 nan 8.190 nan 0.000 0.474 124 C N -0.954 118.372 119.300 0.043 0.000 3.090 124 C HA 0.580 5.042 4.460 0.002 0.000 0.305 124 C C -0.474 174.537 174.990 0.035 0.000 1.292 124 C CA -1.108 57.932 59.018 0.036 0.000 1.482 124 C CB 1.861 29.627 27.740 0.043 0.000 1.897 124 C HN 0.388 nan 8.230 nan 0.000 0.469 125 D N 0.319 120.736 120.400 0.029 0.000 2.529 125 D HA 0.263 4.904 4.640 0.002 0.000 0.273 125 D C 0.713 177.030 176.300 0.029 0.000 1.197 125 D CA -0.468 53.548 54.000 0.027 0.000 1.070 125 D CB 0.479 41.292 40.800 0.021 0.000 1.134 125 D HN 0.420 nan 8.370 nan 0.000 0.590 126 N N 0.248 118.964 118.700 0.026 0.000 2.571 126 N HA -0.057 4.685 4.740 0.002 0.000 0.189 126 N C -0.149 175.375 175.510 0.024 0.000 1.154 126 N CA 0.613 53.679 53.050 0.027 0.000 0.907 126 N CB 0.247 38.748 38.487 0.023 0.000 0.977 126 N HN 0.346 nan 8.380 nan 0.000 0.449 127 D N -1.490 118.923 120.400 0.022 0.000 2.470 127 D HA 0.065 4.706 4.640 0.002 0.000 0.238 127 D C 1.233 177.545 176.300 0.020 0.000 1.054 127 D CA 0.599 54.610 54.000 0.019 0.000 0.896 127 D CB 0.191 41.000 40.800 0.015 0.000 1.118 127 D HN 0.075 nan 8.370 nan 0.000 0.497 128 T N 1.060 115.627 114.554 0.022 0.000 2.937 128 T HA 0.005 4.356 4.350 0.002 0.000 0.260 128 T C 1.195 175.911 174.700 0.027 0.000 1.051 128 T CA 0.023 62.136 62.100 0.022 0.000 1.141 128 T CB 0.379 69.259 68.868 0.020 0.000 0.879 128 T HN -0.074 nan 8.240 nan 0.000 0.459 129 V N 4.563 124.498 119.914 0.035 0.000 2.625 129 V HA 0.075 4.197 4.120 0.002 0.000 0.305 129 V C -2.225 173.895 176.094 0.043 0.000 1.055 129 V CA -1.591 60.736 62.300 0.045 0.000 1.209 129 V CB 0.469 32.325 31.823 0.055 0.000 0.877 129 V HN 0.192 nan 8.190 nan 0.000 0.489 130 P HA 0.196 nan 4.420 nan 0.000 0.272 130 P C -0.495 176.836 177.300 0.051 0.000 1.223 130 P CA -0.066 63.059 63.100 0.042 0.000 0.784 130 P CB 0.515 32.239 31.700 0.039 0.000 0.923 131 S N 0.626 116.353 115.700 0.045 0.000 2.617 131 S HA 0.073 4.544 4.470 0.002 0.000 0.259 131 S C 1.323 175.961 174.600 0.063 0.000 1.301 131 S CA -0.510 57.721 58.200 0.050 0.000 0.984 131 S CB -0.040 63.183 63.200 0.038 0.000 0.954 131 S HN 0.164 nan 8.310 nan 0.000 0.572 132 V N 1.477 121.436 119.914 0.074 0.000 2.407 132 V HA -0.139 3.982 4.120 0.002 0.000 0.248 132 V C 2.824 178.960 176.094 0.070 0.000 1.055 132 V CA 2.297 64.652 62.300 0.092 0.000 1.049 132 V CB -1.384 30.505 31.823 0.110 0.000 0.662 132 V HN 0.946 nan 8.190 nan 0.000 0.455 133 S N 0.072 115.803 115.700 0.052 0.000 2.356 133 S HA -0.200 4.271 4.470 0.002 0.000 0.223 133 S C 2.263 176.886 174.600 0.038 0.000 1.032 133 S CA 1.844 60.068 58.200 0.040 0.000 1.005 133 S CB -0.320 62.898 63.200 0.030 0.000 0.867 133 S HN 0.626 nan 8.310 nan 0.000 0.449 134 S N 1.554 117.275 115.700 0.036 0.000 2.370 134 S HA -0.035 4.436 4.470 0.002 0.000 0.226 134 S C 1.806 176.427 174.600 0.034 0.000 1.033 134 S CA 1.121 59.340 58.200 0.031 0.000 1.011 134 S CB -0.471 62.747 63.200 0.029 0.000 0.852 134 S HN 0.405 nan 8.310 nan 0.000 0.457 135 I N 2.064 122.661 120.570 0.046 0.000 2.163 135 I HA -0.231 3.941 4.170 0.002 0.000 0.243 135 I C 2.272 178.417 176.117 0.045 0.000 1.085 135 I CA 1.036 62.365 61.300 0.050 0.000 1.347 135 I CB -0.436 37.607 38.000 0.071 0.000 1.044 135 I HN 0.272 nan 8.210 nan 0.000 0.408 136 N N 0.630 119.360 118.700 0.050 0.000 2.142 136 N HA -0.177 4.564 4.740 0.002 0.000 0.186 136 N C 1.933 177.462 175.510 0.033 0.000 1.023 136 N CA 1.051 54.129 53.050 0.046 0.000 0.852 136 N CB -0.316 38.202 38.487 0.051 0.000 0.998 136 N HN 0.322 nan 8.380 nan 0.000 0.424 137 R N 1.071 121.588 120.500 0.029 0.000 2.091 137 R HA 0.001 4.342 4.340 0.002 0.000 0.238 137 R C 2.230 178.540 176.300 0.017 0.000 1.136 137 R CA 1.012 57.124 56.100 0.021 0.000 0.959 137 R CB -0.240 30.072 30.300 0.019 0.000 0.856 137 R HN 0.152 nan 8.270 nan 0.000 0.437 138 I N 0.695 121.275 120.570 0.017 0.000 2.179 138 I HA -0.299 3.872 4.170 0.002 0.000 0.242 138 I C 2.120 178.242 176.117 0.008 0.000 1.088 138 I CA 0.929 62.235 61.300 0.010 0.000 1.357 138 I CB -0.290 37.714 38.000 0.007 0.000 1.051 138 I HN 0.233 nan 8.210 nan 0.000 0.409 139 I N 0.603 121.182 120.570 0.015 0.000 2.118 139 I HA -0.321 3.850 4.170 0.002 0.000 0.241 139 I C 2.694 178.819 176.117 0.012 0.000 1.070 139 I CA 1.734 63.042 61.300 0.014 0.000 1.327 139 I CB -1.226 36.789 38.000 0.025 0.000 1.034 139 I HN 0.293 nan 8.210 nan 0.000 0.405 140 R N -0.056 120.453 120.500 0.015 0.000 2.083 140 R HA -0.133 4.209 4.340 0.002 0.000 0.237 140 R C 2.088 178.394 176.300 0.009 0.000 1.137 140 R CA 2.053 58.161 56.100 0.013 0.000 0.951 140 R CB -0.215 30.094 30.300 0.016 0.000 0.851 140 R HN 0.430 nan 8.270 nan 0.000 0.434 141 T N 0.714 115.272 114.554 0.007 0.000 3.379 141 T HA -0.042 4.309 4.350 0.002 0.000 0.194 141 T C 0.737 175.437 174.700 0.001 0.000 0.806 141 T CA 0.094 62.197 62.100 0.004 0.000 2.531 141 T CB -0.224 68.647 68.868 0.004 0.000 1.786 141 T HN 0.019 nan 8.240 nan 0.000 0.360 142 K N 0.000 120.399 120.400 -0.002 0.000 2.780 142 K HA 0.000 4.321 4.320 0.002 0.000 0.191 142 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 142 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 142 K HN 0.000 nan 8.250 nan 0.000 0.543