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 1mvn_1_A DATA FIRST_RESID 18 DATA SEQUENCE RKPRVLLAAS GSVAAIKFGN LCHCFTEWAE VRAVVTKSSL HFLDKLSLPQ DATA SEQUENCE EVTLYTDEDE WSSWNKIGDP VLHIELRRWA DVLVIAPLSA NTLGKIAGGL DATA SEQUENCE CDNLLTCIIR AWDYTKPLFV APAMNTLMWN NPFTERHLLS LDELGITLIP DATA SEQUENCE PIKKRLASGD YGNGAMAEPS LIYSTVRLFW ES 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.274 176.300 -0.043 0.000 0.893 18 R CA 0.000 56.109 56.100 0.016 0.000 0.921 18 R CB 0.000 30.306 30.300 0.010 0.000 0.687 19 K N 1.480 121.827 120.400 -0.088 0.000 5.829 19 K HA -0.111 4.209 4.320 -0.000 0.000 0.459 19 K C -2.377 174.032 176.600 -0.319 0.000 1.139 19 K CA 0.286 56.445 56.287 -0.212 0.000 1.349 19 K CB -0.483 31.939 32.500 -0.131 0.000 1.801 19 K HN 0.431 nan 8.250 nan 0.000 0.385 20 P HA 0.069 nan 4.420 nan 0.000 0.268 20 P C -0.406 176.493 177.300 -0.668 0.000 1.205 20 P CA 0.073 62.765 63.100 -0.679 0.000 0.771 20 P CB 0.510 31.410 31.700 -1.334 0.000 0.858 21 R N 1.588 121.693 120.500 -0.658 0.000 2.216 21 R HA 0.413 4.753 4.340 -0.000 0.000 0.332 21 R C -0.393 175.564 176.300 -0.572 0.000 1.056 21 R CA -0.476 55.110 56.100 -0.857 0.000 0.901 21 R CB 0.546 29.820 30.300 -1.709 0.000 1.039 21 R HN 0.259 nan 8.270 nan 0.000 0.456 22 V N 5.088 124.851 119.914 -0.252 0.000 2.409 22 V HA 0.269 4.388 4.120 -0.000 0.000 0.291 22 V C -0.757 175.440 176.094 0.171 0.000 1.020 22 V CA -0.903 61.369 62.300 -0.047 0.000 0.848 22 V CB 1.665 33.455 31.823 -0.055 0.000 0.990 22 V HN 0.478 nan 8.190 nan 0.000 0.430 23 L N 6.841 128.189 121.223 0.209 0.000 2.257 23 L HA 0.556 4.896 4.340 -0.000 0.000 0.290 23 L C -0.544 176.369 176.870 0.071 0.000 1.044 23 L CA 0.284 55.267 54.840 0.237 0.000 0.810 23 L CB 0.793 43.026 42.059 0.289 0.000 1.193 23 L HN 0.505 nan 8.230 nan 0.000 0.425 24 L N 5.147 126.405 121.223 0.059 0.000 2.317 24 L HA 0.859 5.199 4.340 -0.000 0.000 0.281 24 L C -0.175 176.863 176.870 0.280 0.000 1.024 24 L CA -0.609 54.260 54.840 0.049 0.000 0.810 24 L CB 1.656 43.622 42.059 -0.155 0.000 1.240 24 L HN 0.747 nan 8.230 nan 0.000 0.427 25 A N 2.488 125.467 122.820 0.265 0.000 2.414 25 A HA 0.915 5.235 4.320 -0.000 0.000 0.306 25 A C -0.987 176.588 177.584 -0.014 0.000 1.054 25 A CA -0.500 51.605 52.037 0.113 0.000 0.724 25 A CB 1.867 20.874 19.000 0.012 0.000 1.267 25 A HN 0.736 nan 8.150 nan 0.000 0.418 26 A N 1.115 123.679 122.820 -0.426 0.000 2.355 26 A HA 0.812 5.132 4.320 -0.000 0.000 0.317 26 A C 0.055 177.508 177.584 -0.218 0.000 1.094 26 A CA -0.357 51.398 52.037 -0.469 0.000 0.764 26 A CB 1.300 19.633 19.000 -1.112 0.000 1.230 26 A HN 0.921 nan 8.150 nan 0.000 0.448 27 S N 0.187 115.833 115.700 -0.091 0.000 2.747 27 S HA 0.591 5.061 4.470 -0.000 0.000 0.300 27 S C 1.192 175.820 174.600 0.047 0.000 1.121 27 S CA 0.155 58.345 58.200 -0.016 0.000 0.995 27 S CB 1.275 64.480 63.200 0.008 0.000 1.113 27 S HN 1.268 nan 8.310 nan 0.000 0.547 28 G N 1.182 110.041 108.800 0.098 0.000 3.337 28 G HA2 0.160 4.119 3.960 -0.000 0.000 0.226 28 G HA3 0.160 4.119 3.960 -0.000 0.000 0.226 28 G C 0.177 175.219 174.900 0.236 0.000 1.295 28 G CA 0.100 45.334 45.100 0.223 0.000 1.427 28 G HN 0.433 nan 8.290 nan 0.000 0.535 29 S N -0.952 114.781 115.700 0.055 0.000 2.578 29 S HA 0.238 4.708 4.470 -0.000 0.000 0.283 29 S C 1.448 175.648 174.600 -0.667 0.000 1.195 29 S CA -0.496 57.602 58.200 -0.169 0.000 1.050 29 S CB 1.772 64.910 63.200 -0.103 0.000 1.012 29 S HN 0.163 nan 8.310 nan 0.000 0.511 30 V N 5.160 124.433 119.914 -1.067 0.000 2.469 30 V HA -0.106 4.014 4.120 -0.000 0.000 0.251 30 V C 2.356 178.054 176.094 -0.661 0.000 1.064 30 V CA 2.692 64.051 62.300 -1.567 0.000 1.066 30 V CB -1.137 30.211 31.823 -0.792 0.000 0.667 30 V HN 0.994 nan 8.190 nan 0.000 0.461 31 A N -0.161 122.444 122.820 -0.358 0.000 2.131 31 A HA -0.047 4.272 4.320 -0.000 0.000 0.220 31 A C 2.361 179.910 177.584 -0.057 0.000 1.158 31 A CA 1.718 53.664 52.037 -0.153 0.000 0.665 31 A CB -0.856 18.087 19.000 -0.095 0.000 0.795 31 A HN 0.979 nan 8.150 nan 0.000 0.460 32 A N -0.206 122.571 122.820 -0.071 0.000 2.186 32 A HA -0.101 4.218 4.320 -0.000 0.000 0.219 32 A C 1.937 179.624 177.584 0.173 0.000 1.159 32 A CA 1.248 53.338 52.037 0.089 0.000 0.680 32 A CB -0.633 18.453 19.000 0.142 0.000 0.787 32 A HN 0.677 nan 8.150 nan 0.000 0.467 33 I N -1.241 119.403 120.570 0.124 0.000 2.567 33 I HA -0.175 3.994 4.170 -0.000 0.000 0.257 33 I C 1.357 177.558 176.117 0.141 0.000 1.184 33 I CA 1.298 62.688 61.300 0.150 0.000 1.451 33 I CB -0.055 38.014 38.000 0.114 0.000 1.089 33 I HN 0.224 nan 8.210 nan 0.000 0.441 34 K N -0.304 120.173 120.400 0.129 0.000 2.410 34 K HA 0.012 4.332 4.320 -0.000 0.000 0.200 34 K C 1.250 177.943 176.600 0.156 0.000 1.023 34 K CA -0.022 56.334 56.287 0.116 0.000 1.149 34 K CB 0.095 32.639 32.500 0.074 0.000 0.859 34 K HN 0.186 nan 8.250 nan 0.000 0.514 35 F N 1.247 121.229 119.950 0.054 0.000 2.146 35 F HA -0.062 4.464 4.527 -0.001 0.000 0.298 35 F C 2.069 177.898 175.800 0.049 0.000 1.096 35 F CA 1.552 59.581 58.000 0.048 0.000 1.275 35 F CB -0.406 38.621 39.000 0.044 0.000 1.008 35 F HN 0.077 nan 8.300 nan 0.000 0.480 36 G N 0.158 109.011 108.800 0.089 0.000 2.440 36 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.218 36 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.218 36 G C 1.706 176.612 174.900 0.009 0.000 1.154 36 G CA 0.905 46.005 45.100 -0.000 0.000 0.767 36 G HN 0.438 nan 8.290 nan 0.000 0.552 37 N N 0.444 119.201 118.700 0.094 0.000 2.166 37 N HA -0.094 4.646 4.740 -0.000 0.000 0.186 37 N C 2.284 177.832 175.510 0.063 0.000 1.019 37 N CA 1.306 54.437 53.050 0.134 0.000 0.856 37 N CB -0.155 38.378 38.487 0.077 0.000 0.993 37 N HN 0.272 nan 8.380 nan 0.000 0.426 38 L N 1.346 122.552 121.223 -0.028 0.000 2.046 38 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 38 L C 2.549 179.411 176.870 -0.014 0.000 1.077 38 L CA 1.517 56.349 54.840 -0.012 0.000 0.747 38 L CB -0.834 41.169 42.059 -0.094 0.000 0.896 38 L HN 0.218 nan 8.230 nan 0.000 0.432 39 C N -0.836 118.299 119.300 -0.274 0.000 2.425 39 C HA -0.151 4.309 4.460 -0.000 0.000 0.277 39 C C 2.623 177.567 174.990 -0.077 0.000 1.280 39 C CA 0.552 59.413 59.018 -0.261 0.000 1.744 39 C CB -1.443 26.040 27.740 -0.428 0.000 1.989 39 C HN 0.606 nan 8.230 nan 0.000 0.491 40 H N -0.359 118.692 119.070 -0.033 0.000 2.387 40 H HA -0.156 4.400 4.556 -0.000 0.000 0.299 40 H C 2.308 177.601 175.328 -0.058 0.000 1.099 40 H CA 1.789 57.819 56.048 -0.030 0.000 1.315 40 H CB -0.571 29.164 29.762 -0.046 0.000 1.380 40 H HN 0.491 nan 8.280 nan 0.000 0.513 41 C N 0.047 119.368 119.300 0.035 0.000 2.409 41 C HA -0.127 4.333 4.460 -0.000 0.000 0.284 41 C C 2.585 177.270 174.990 -0.509 0.000 1.354 41 C CA 0.688 59.525 59.018 -0.302 0.000 1.787 41 C CB -1.558 25.989 27.740 -0.321 0.000 1.900 41 C HN 0.371 nan 8.230 nan 0.000 0.520 42 F N 0.755 120.637 119.950 -0.113 0.000 2.622 42 F HA -0.012 4.514 4.527 -0.001 0.000 0.288 42 F C 2.584 178.458 175.800 0.122 0.000 1.120 42 F CA 1.030 59.109 58.000 0.132 0.000 1.423 42 F CB -0.817 38.302 39.000 0.198 0.000 1.127 42 F HN 0.183 nan 8.300 nan 0.000 0.588 43 T N -1.487 113.194 114.554 0.211 0.000 2.653 43 T HA -0.255 4.095 4.350 -0.000 0.000 0.268 43 T C 1.709 176.478 174.700 0.115 0.000 1.035 43 T CA 1.713 63.887 62.100 0.124 0.000 1.154 43 T CB -0.416 68.491 68.868 0.065 0.000 0.862 43 T HN 0.140 nan 8.240 nan 0.000 0.441 44 E N 0.006 120.274 120.200 0.113 0.000 2.072 44 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 44 E C 1.741 178.450 176.600 0.182 0.000 0.985 44 E CA 1.099 57.568 56.400 0.115 0.000 0.801 44 E CB -0.507 29.244 29.700 0.085 0.000 0.750 44 E HN 0.823 nan 8.360 nan 0.000 0.452 45 W N 1.507 122.840 121.300 0.054 0.000 2.418 45 W HA 0.111 4.771 4.660 -0.000 0.000 0.292 45 W C 0.552 177.106 176.519 0.057 0.000 1.213 45 W CA 1.313 58.708 57.345 0.082 0.000 1.283 45 W CB 0.188 29.750 29.460 0.169 0.000 1.119 45 W HN -0.057 nan 8.180 nan 0.000 0.542 46 A N -0.000 122.732 122.820 -0.146 0.000 2.530 46 A HA 0.462 4.781 4.320 -0.000 0.000 0.288 46 A C -1.157 176.354 177.584 -0.122 0.000 1.172 46 A CA -0.769 51.025 52.037 -0.404 0.000 0.733 46 A CB 0.892 19.476 19.000 -0.693 0.000 1.320 46 A HN 0.085 nan 8.150 nan 0.000 0.419 47 E N 0.427 120.549 120.200 -0.130 0.000 2.194 47 E HA 0.496 4.845 4.350 -0.000 0.000 0.284 47 E C -1.253 175.446 176.600 0.165 0.000 1.035 47 E CA -0.220 56.210 56.400 0.050 0.000 0.836 47 E CB 0.792 30.554 29.700 0.104 0.000 1.070 47 E HN 0.379 nan 8.360 nan 0.000 0.401 48 V N 5.425 125.442 119.914 0.172 0.000 2.513 48 V HA 0.504 4.624 4.120 -0.000 0.000 0.299 48 V C 0.007 176.201 176.094 0.167 0.000 1.035 48 V CA -0.666 61.739 62.300 0.175 0.000 0.889 48 V CB 1.755 33.614 31.823 0.060 0.000 0.988 48 V HN 0.686 nan 8.190 nan 0.000 0.440 49 R N 2.059 122.669 120.500 0.184 0.000 2.628 49 R HA 0.809 5.149 4.340 -0.000 0.000 0.288 49 R C -0.845 175.548 176.300 0.156 0.000 0.980 49 R CA -0.493 55.662 56.100 0.091 0.000 0.891 49 R CB 2.335 32.534 30.300 -0.169 0.000 1.188 49 R HN 0.840 nan 8.270 nan 0.000 0.450 50 A N 2.252 125.193 122.820 0.201 0.000 2.340 50 A HA 0.755 5.074 4.320 -0.000 0.000 0.331 50 A C -0.940 176.811 177.584 0.278 0.000 1.140 50 A CA -0.602 51.600 52.037 0.274 0.000 0.801 50 A CB 1.630 20.847 19.000 0.363 0.000 1.234 50 A HN 0.393 nan 8.150 nan 0.000 0.469 51 V N 1.898 121.928 119.914 0.193 0.000 2.638 51 V HA 0.645 4.765 4.120 -0.000 0.000 0.306 51 V C -0.465 175.608 176.094 -0.034 0.000 1.052 51 V CA -0.347 62.012 62.300 0.099 0.000 0.885 51 V CB 1.698 33.552 31.823 0.051 0.000 0.999 51 V HN 1.289 nan 8.190 nan 0.000 0.424 52 V N 1.407 121.287 119.914 -0.055 0.000 3.007 52 V HA 0.906 5.025 4.120 -0.000 0.000 0.311 52 V C -0.077 175.976 176.094 -0.068 0.000 1.120 52 V CA -0.439 61.776 62.300 -0.142 0.000 0.980 52 V CB 2.043 33.752 31.823 -0.190 0.000 1.033 52 V HN 0.930 nan 8.190 nan 0.000 0.429 53 T N -0.623 113.890 114.554 -0.068 0.000 2.902 53 T HA 0.384 4.734 4.350 -0.000 0.000 0.280 53 T C 0.870 175.560 174.700 -0.016 0.000 0.992 53 T CA 0.177 62.263 62.100 -0.023 0.000 1.015 53 T CB 1.512 70.376 68.868 -0.008 0.000 1.044 53 T HN 0.987 nan 8.240 nan 0.000 0.520 54 K N 0.496 120.897 120.400 0.001 0.000 2.044 54 K HA -0.138 4.182 4.320 -0.000 0.000 0.210 54 K C 2.384 178.983 176.600 -0.002 0.000 1.049 54 K CA 1.752 58.033 56.287 -0.010 0.000 0.927 54 K CB -0.518 31.985 32.500 0.005 0.000 0.713 54 K HN 0.618 nan 8.250 nan 0.000 0.443 55 S N 0.355 116.091 115.700 0.060 0.000 2.402 55 S HA -0.126 4.344 4.470 -0.000 0.000 0.229 55 S C 1.919 176.593 174.600 0.123 0.000 1.021 55 S CA 1.348 59.636 58.200 0.148 0.000 0.974 55 S CB -0.205 63.076 63.200 0.134 0.000 0.800 55 S HN 0.562 nan 8.310 nan 0.000 0.484 56 S N 2.089 117.839 115.700 0.084 0.000 2.419 56 S HA 0.028 4.498 4.470 -0.000 0.000 0.233 56 S C 1.633 176.257 174.600 0.040 0.000 1.016 56 S CA 0.632 58.898 58.200 0.109 0.000 0.974 56 S CB -0.691 62.492 63.200 -0.028 0.000 0.786 56 S HN 0.462 nan 8.310 nan 0.000 0.492 57 L N 0.726 121.918 121.223 -0.051 0.000 2.549 57 L HA -0.010 4.330 4.340 -0.000 0.000 0.230 57 L C 2.571 179.331 176.870 -0.183 0.000 1.162 57 L CA 0.828 55.602 54.840 -0.109 0.000 0.834 57 L CB -0.642 41.331 42.059 -0.144 0.000 0.947 57 L HN 0.431 nan 8.230 nan 0.000 0.452 58 H N -1.226 117.683 119.070 -0.269 0.000 2.502 58 H HA 0.017 4.573 4.556 -0.000 0.000 0.283 58 H C 1.367 176.376 175.328 -0.532 0.000 1.015 58 H CA 1.286 57.040 56.048 -0.490 0.000 1.298 58 H CB 0.417 29.684 29.762 -0.826 0.000 1.411 58 H HN 0.339 nan 8.280 nan 0.000 0.556 59 F N -0.500 119.516 119.950 0.110 0.000 2.746 59 F HA 0.194 4.721 4.527 -0.001 0.000 0.313 59 F C 0.742 176.576 175.800 0.056 0.000 1.095 59 F CA -0.223 57.820 58.000 0.072 0.000 1.224 59 F CB 0.594 39.630 39.000 0.059 0.000 1.060 59 F HN -0.127 nan 8.300 nan 0.000 0.584 60 L N 1.478 122.811 121.223 0.184 0.000 2.326 60 L HA 0.410 4.749 4.340 -0.000 0.000 0.278 60 L C -0.712 176.215 176.870 0.096 0.000 1.092 60 L CA -0.526 54.396 54.840 0.138 0.000 0.810 60 L CB 0.934 43.036 42.059 0.072 0.000 1.153 60 L HN -0.047 nan 8.230 nan 0.000 0.439 61 D N 3.745 124.213 120.400 0.113 0.000 2.441 61 D HA 0.190 4.830 4.640 -0.000 0.000 0.231 61 D C 0.658 177.005 176.300 0.080 0.000 1.073 61 D CA -0.369 53.680 54.000 0.081 0.000 0.850 61 D CB 1.344 42.194 40.800 0.083 0.000 1.062 61 D HN 0.484 nan 8.370 nan 0.000 0.524 62 K N 2.295 122.727 120.400 0.053 0.000 2.059 62 K HA -0.126 4.193 4.320 -0.000 0.000 0.212 62 K C 1.644 178.270 176.600 0.043 0.000 1.050 62 K CA 1.148 57.461 56.287 0.044 0.000 0.927 62 K CB -0.009 32.500 32.500 0.016 0.000 0.714 62 K HN 0.542 nan 8.250 nan 0.000 0.447 63 L N 1.005 122.252 121.223 0.040 0.000 2.456 63 L HA -0.112 4.228 4.340 -0.000 0.000 0.224 63 L C 2.241 179.150 176.870 0.065 0.000 1.148 63 L CA 0.824 55.689 54.840 0.042 0.000 0.825 63 L CB -0.381 41.699 42.059 0.033 0.000 0.937 63 L HN 0.244 nan 8.230 nan 0.000 0.450 64 S N -1.023 114.725 115.700 0.080 0.000 2.593 64 S HA 0.116 4.586 4.470 -0.000 0.000 0.217 64 S C 0.576 175.252 174.600 0.127 0.000 0.966 64 S CA -0.273 57.995 58.200 0.112 0.000 0.914 64 S CB -0.101 63.166 63.200 0.112 0.000 0.776 64 S HN 0.102 nan 8.310 nan 0.000 0.523 65 L N 1.849 123.106 121.223 0.056 0.000 2.399 65 L HA 0.555 4.894 4.340 -0.000 0.000 0.265 65 L C -2.435 174.357 176.870 -0.131 0.000 1.089 65 L CA -2.240 52.559 54.840 -0.068 0.000 0.802 65 L CB -0.008 42.033 42.059 -0.030 0.000 1.180 65 L HN -0.067 nan 8.230 nan 0.000 0.454 66 P HA 0.059 nan 4.420 nan 0.000 0.268 66 P C 0.025 177.272 177.300 -0.088 0.000 1.204 66 P CA -0.176 62.764 63.100 -0.268 0.000 0.768 66 P CB 0.460 31.925 31.700 -0.392 0.000 0.842 67 Q N 2.380 122.171 119.800 -0.014 0.000 2.181 67 Q HA -0.218 4.122 4.340 -0.000 0.000 0.205 67 Q C 1.437 177.421 176.000 -0.026 0.000 0.980 67 Q CA 1.672 57.468 55.803 -0.012 0.000 0.862 67 Q CB -0.074 28.669 28.738 0.007 0.000 0.905 67 Q HN 0.688 nan 8.270 nan 0.000 0.429 68 E N 0.028 120.214 120.200 -0.022 0.000 2.478 68 E HA 0.007 4.357 4.350 -0.000 0.000 0.198 68 E C 0.138 176.720 176.600 -0.032 0.000 1.046 68 E CA 0.120 56.509 56.400 -0.018 0.000 0.870 68 E CB 0.085 29.786 29.700 0.001 0.000 0.818 68 E HN -0.061 nan 8.360 nan 0.000 0.527 69 V N 2.278 122.160 119.914 -0.053 0.000 2.406 69 V HA 0.099 4.219 4.120 -0.000 0.000 0.272 69 V C 0.152 176.199 176.094 -0.078 0.000 1.043 69 V CA -0.431 61.836 62.300 -0.055 0.000 0.915 69 V CB 1.389 33.167 31.823 -0.074 0.000 0.988 69 V HN 0.139 nan 8.190 nan 0.000 0.466 70 T N 6.703 121.193 114.554 -0.107 0.000 2.817 70 T HA 0.438 4.788 4.350 -0.000 0.000 0.293 70 T C -0.355 174.185 174.700 -0.267 0.000 0.964 70 T CA -0.117 61.836 62.100 -0.244 0.000 1.085 70 T CB 0.941 69.586 68.868 -0.372 0.000 0.921 70 T HN 0.372 nan 8.240 nan 0.000 0.502 71 L N 4.867 125.913 121.223 -0.295 0.000 2.287 71 L HA 0.513 4.852 4.340 -0.000 0.000 0.287 71 L C -1.507 175.188 176.870 -0.292 0.000 1.022 71 L CA -0.604 54.138 54.840 -0.163 0.000 0.814 71 L CB 0.343 42.366 42.059 -0.060 0.000 1.217 71 L HN 0.566 nan 8.230 nan 0.000 0.420 72 Y N 2.708 122.989 120.300 -0.032 0.000 2.377 72 Y HA 0.681 5.231 4.550 -0.000 0.000 0.339 72 Y C 0.732 176.614 175.900 -0.030 0.000 1.011 72 Y CA -0.501 57.575 58.100 -0.040 0.000 1.093 72 Y CB 1.970 40.396 38.460 -0.056 0.000 1.201 72 Y HN 0.700 nan 8.280 nan 0.000 0.455 73 T N -2.861 111.771 114.554 0.130 0.000 2.910 73 T HA 0.270 4.620 4.350 -0.000 0.000 0.287 73 T C 0.422 175.176 174.700 0.090 0.000 1.050 73 T CA -0.820 61.326 62.100 0.076 0.000 1.011 73 T CB 1.456 70.347 68.868 0.039 0.000 1.195 73 T HN 0.462 nan 8.240 nan 0.000 0.540 74 D N 0.188 120.639 120.400 0.086 0.000 2.149 74 D HA -0.111 4.529 4.640 -0.000 0.000 0.198 74 D C 1.743 178.154 176.300 0.185 0.000 0.990 74 D CA 1.354 55.428 54.000 0.124 0.000 0.839 74 D CB -0.195 40.700 40.800 0.158 0.000 0.948 74 D HN 0.756 nan 8.370 nan 0.000 0.460 75 E N 1.285 121.586 120.200 0.169 0.000 2.160 75 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 75 E C 1.270 177.966 176.600 0.160 0.000 0.991 75 E CA 1.059 57.575 56.400 0.194 0.000 0.810 75 E CB -0.157 29.613 29.700 0.118 0.000 0.742 75 E HN 0.181 nan 8.360 nan 0.000 0.466 76 D N 0.231 120.699 120.400 0.113 0.000 2.218 76 D HA -0.135 4.505 4.640 -0.000 0.000 0.204 76 D C 1.597 177.926 176.300 0.049 0.000 0.976 76 D CA 0.631 54.694 54.000 0.103 0.000 0.853 76 D CB 0.057 40.958 40.800 0.168 0.000 0.939 76 D HN 0.285 nan 8.370 nan 0.000 0.481 77 E N 0.213 120.390 120.200 -0.039 0.000 2.007 77 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 77 E C 0.999 177.424 176.600 -0.292 0.000 0.999 77 E CA 0.743 56.980 56.400 -0.272 0.000 0.811 77 E CB -0.338 29.033 29.700 -0.549 0.000 0.762 77 E HN 0.429 nan 8.360 nan 0.000 0.450 78 W N 0.869 122.222 121.300 0.089 0.000 2.979 78 W HA 0.107 4.767 4.660 0.000 0.000 0.425 78 W C 1.213 177.799 176.519 0.111 0.000 0.884 78 W CA -0.167 57.243 57.345 0.107 0.000 2.044 78 W CB 0.182 29.687 29.460 0.074 0.000 0.872 78 W HN -0.062 nan 8.180 nan 0.000 0.759 79 S N -1.515 114.316 115.700 0.218 0.000 2.699 79 S HA -0.107 4.363 4.470 -0.000 0.000 0.277 79 S C 1.692 176.368 174.600 0.126 0.000 1.062 79 S CA 0.324 58.623 58.200 0.165 0.000 1.116 79 S CB -0.226 63.048 63.200 0.124 0.000 0.977 79 S HN 0.191 nan 8.310 nan 0.000 0.498 80 S N -0.267 115.503 115.700 0.117 0.000 2.603 80 S HA 0.154 4.624 4.470 -0.000 0.000 0.220 80 S C -0.188 174.511 174.600 0.165 0.000 0.967 80 S CA -0.315 57.944 58.200 0.098 0.000 0.920 80 S CB -0.172 63.068 63.200 0.067 0.000 0.773 80 S HN 0.549 nan 8.310 nan 0.000 0.529 81 W N 1.068 122.362 121.300 -0.010 0.000 2.830 81 W HA 0.575 5.235 4.660 -0.001 0.000 0.335 81 W C -0.137 176.410 176.519 0.046 0.000 1.043 81 W CA -0.657 56.687 57.345 -0.003 0.000 1.239 81 W CB 1.262 30.697 29.460 -0.041 0.000 1.378 81 W HN -0.111 nan 8.180 nan 0.000 0.456 82 N N 2.746 121.206 118.700 -0.400 0.000 2.529 82 N HA 0.143 4.883 4.740 -0.000 0.000 0.231 82 N C -0.332 174.766 175.510 -0.688 0.000 1.072 82 N CA 0.314 53.189 53.050 -0.291 0.000 0.854 82 N CB 0.565 38.937 38.487 -0.192 0.000 1.465 82 N HN 0.178 nan 8.380 nan 0.000 0.452 83 K N 0.816 120.518 120.400 -1.163 0.000 2.509 83 K HA 0.317 4.636 4.320 -0.000 0.000 0.266 83 K C -0.675 175.208 176.600 -1.195 0.000 0.987 83 K CA -0.879 54.801 56.287 -1.012 0.000 0.868 83 K CB 2.420 34.666 32.500 -0.424 0.000 1.421 83 K HN -0.093 nan 8.250 nan 0.000 0.444 84 I N 0.874 121.196 120.570 -0.414 0.000 3.058 84 I HA -0.016 4.154 4.170 -0.000 0.000 0.299 84 I C 1.295 177.376 176.117 -0.060 0.000 1.238 84 I CA 2.522 63.875 61.300 0.088 0.000 1.423 84 I CB 0.181 38.278 38.000 0.161 0.000 1.330 84 I HN 0.934 nan 8.210 nan 0.000 0.589 85 G N 4.284 113.143 108.800 0.100 0.000 2.299 85 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.237 85 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.237 85 G C 0.207 175.113 174.900 0.009 0.000 1.027 85 G CA 0.189 45.306 45.100 0.029 0.000 0.619 85 G HN 0.717 nan 8.290 nan 0.000 0.513 86 D N 2.821 123.157 120.400 -0.108 0.000 2.360 86 D HA 0.449 5.088 4.640 -0.000 0.000 0.242 86 D C -1.687 174.742 176.300 0.216 0.000 1.184 86 D CA -0.582 53.367 54.000 -0.084 0.000 0.930 86 D CB 0.716 41.276 40.800 -0.400 0.000 1.161 86 D HN 0.303 nan 8.370 nan 0.000 0.447 87 P HA 0.074 nan 4.420 nan 0.000 0.275 87 P C -0.663 176.717 177.300 0.134 0.000 1.228 87 P CA -0.355 62.812 63.100 0.112 0.000 0.786 87 P CB 0.773 32.494 31.700 0.035 0.000 0.927 88 V N 4.525 124.411 119.914 -0.047 0.000 2.333 88 V HA 0.031 4.151 4.120 -0.000 0.000 0.274 88 V C 1.821 177.727 176.094 -0.313 0.000 1.028 88 V CA -0.410 61.735 62.300 -0.257 0.000 0.851 88 V CB 0.587 32.139 31.823 -0.451 0.000 1.000 88 V HN 0.486 nan 8.190 nan 0.000 0.456 89 L N 5.612 126.687 121.223 -0.246 0.000 1.990 89 L HA -0.192 4.148 4.340 -0.000 0.000 0.213 89 L C 2.702 179.430 176.870 -0.238 0.000 1.072 89 L CA 2.487 57.197 54.840 -0.215 0.000 0.755 89 L CB -0.828 41.138 42.059 -0.156 0.000 0.889 89 L HN 0.914 nan 8.230 nan 0.000 0.432 90 H N -1.417 117.548 119.070 -0.175 0.000 2.422 90 H HA -0.166 4.389 4.556 -0.000 0.000 0.298 90 H C 2.197 177.474 175.328 -0.085 0.000 1.098 90 H CA 2.020 57.989 56.048 -0.131 0.000 1.315 90 H CB -0.625 29.061 29.762 -0.128 0.000 1.382 90 H HN 0.472 nan 8.280 nan 0.000 0.523 91 I N 1.076 121.369 120.570 -0.461 0.000 2.333 91 I HA -0.169 4.001 4.170 -0.000 0.000 0.246 91 I C 2.860 178.899 176.117 -0.129 0.000 1.106 91 I CA 1.053 62.212 61.300 -0.236 0.000 1.411 91 I CB -0.249 37.567 38.000 -0.306 0.000 1.082 91 I HN 0.293 nan 8.210 nan 0.000 0.420 92 E N 1.521 121.630 120.200 -0.152 0.000 2.085 92 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 92 E C 2.336 178.915 176.600 -0.035 0.000 0.994 92 E CA 1.322 57.671 56.400 -0.084 0.000 0.801 92 E CB 0.018 29.652 29.700 -0.110 0.000 0.743 92 E HN 0.455 nan 8.360 nan 0.000 0.453 93 L N 0.521 121.694 121.223 -0.084 0.000 2.109 93 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 93 L C 2.949 179.915 176.870 0.161 0.000 1.086 93 L CA 0.743 55.574 54.840 -0.016 0.000 0.760 93 L CB -0.484 41.478 42.059 -0.160 0.000 0.910 93 L HN 0.112 nan 8.230 nan 0.000 0.437 94 R N 1.012 121.574 120.500 0.104 0.000 2.096 94 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 94 R C 2.256 178.524 176.300 -0.054 0.000 1.127 94 R CA 1.578 57.725 56.100 0.077 0.000 0.968 94 R CB -0.174 30.145 30.300 0.032 0.000 0.861 94 R HN 0.343 nan 8.270 nan 0.000 0.440 95 R N -1.141 119.353 120.500 -0.010 0.000 2.062 95 R HA -0.147 4.193 4.340 -0.000 0.000 0.229 95 R C 2.127 178.455 176.300 0.048 0.000 1.128 95 R CA 1.610 57.697 56.100 -0.023 0.000 0.960 95 R CB -0.586 29.711 30.300 -0.005 0.000 0.855 95 R HN 0.299 nan 8.270 nan 0.000 0.432 96 W N 2.014 123.277 121.300 -0.062 0.000 2.335 96 W HA -0.076 4.584 4.660 -0.000 0.000 0.311 96 W C 0.461 176.971 176.519 -0.014 0.000 1.213 96 W CA 1.217 58.540 57.345 -0.036 0.000 1.274 96 W CB -0.182 29.256 29.460 -0.037 0.000 1.148 96 W HN 0.005 nan 8.180 nan 0.000 0.498 97 A N 1.351 124.291 122.820 0.200 0.000 2.462 97 A HA 0.043 4.363 4.320 -0.000 0.000 0.243 97 A C 0.826 178.364 177.584 -0.075 0.000 1.076 97 A CA 0.571 52.616 52.037 0.013 0.000 0.773 97 A CB 0.133 19.383 19.000 0.417 0.000 1.010 97 A HN 0.390 nan 8.150 nan 0.000 0.493 98 D N 0.039 120.364 120.400 -0.124 0.000 2.338 98 D HA 0.162 4.802 4.640 -0.000 0.000 0.208 98 D C 0.183 176.643 176.300 0.267 0.000 0.997 98 D CA 1.079 55.101 54.000 0.036 0.000 0.880 98 D CB 0.850 41.618 40.800 -0.053 0.000 0.980 98 D HN 0.333 nan 8.370 nan 0.000 0.509 99 V N 0.679 120.761 119.914 0.280 0.000 3.120 99 V HA 0.489 4.608 4.120 -0.000 0.000 0.303 99 V C -2.180 174.111 176.094 0.327 0.000 1.238 99 V CA -0.946 61.613 62.300 0.431 0.000 1.008 99 V CB 2.743 34.806 31.823 0.401 0.000 1.064 99 V HN -0.092 nan 8.190 nan 0.000 0.434 100 L N 6.002 127.300 121.223 0.125 0.000 2.362 100 L HA 0.888 5.228 4.340 -0.000 0.000 0.275 100 L C -1.301 175.543 176.870 -0.043 0.000 0.998 100 L CA -0.179 54.572 54.840 -0.148 0.000 0.820 100 L CB 1.937 43.512 42.059 -0.808 0.000 1.270 100 L HN 0.518 nan 8.230 nan 0.000 0.415 101 V N 6.540 126.449 119.914 -0.009 0.000 2.483 101 V HA 0.495 4.614 4.120 -0.000 0.000 0.297 101 V C -0.167 175.944 176.094 0.029 0.000 1.027 101 V CA -0.404 61.922 62.300 0.043 0.000 0.855 101 V CB 1.589 33.403 31.823 -0.015 0.000 0.995 101 V HN 0.629 nan 8.190 nan 0.000 0.424 102 I N 4.270 124.865 120.570 0.042 0.000 2.328 102 I HA 0.786 4.955 4.170 -0.000 0.000 0.287 102 I C 0.179 176.349 176.117 0.088 0.000 1.012 102 I CA -0.383 60.947 61.300 0.050 0.000 1.195 102 I CB 1.526 39.528 38.000 0.004 0.000 1.350 102 I HN 0.707 nan 8.210 nan 0.000 0.464 103 A N 8.905 131.808 122.820 0.139 0.000 2.547 103 A HA 0.651 4.971 4.320 -0.000 0.000 0.279 103 A C -2.911 174.808 177.584 0.224 0.000 1.088 103 A CA -1.078 51.050 52.037 0.150 0.000 0.796 103 A CB 1.197 20.284 19.000 0.145 0.000 1.308 103 A HN 0.377 nan 8.150 nan 0.000 0.415 104 P HA 0.518 nan 4.420 nan 0.000 0.282 104 P C -0.858 176.466 177.300 0.040 0.000 1.259 104 P CA -0.492 62.644 63.100 0.060 0.000 0.826 104 P CB 1.698 33.410 31.700 0.019 0.000 1.064 105 L N 1.971 123.221 121.223 0.046 0.000 2.280 105 L HA 0.364 4.703 4.340 -0.000 0.000 0.287 105 L C 0.244 177.150 176.870 0.060 0.000 1.023 105 L CA -0.249 54.620 54.840 0.049 0.000 0.819 105 L CB 0.716 42.815 42.059 0.067 0.000 1.212 105 L HN 0.470 nan 8.230 nan 0.000 0.420 106 S N 3.661 119.391 115.700 0.051 0.000 2.645 106 S HA 0.591 5.061 4.470 -0.000 0.000 0.266 106 S C 1.285 175.935 174.600 0.084 0.000 1.258 106 S CA -0.133 58.103 58.200 0.061 0.000 0.990 106 S CB 1.271 64.505 63.200 0.056 0.000 0.967 106 S HN 0.889 nan 8.310 nan 0.000 0.556 107 A N 1.122 123.999 122.820 0.096 0.000 1.969 107 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 107 A C 2.042 179.679 177.584 0.087 0.000 1.169 107 A CA 1.730 53.837 52.037 0.117 0.000 0.635 107 A CB -1.393 17.674 19.000 0.112 0.000 0.810 107 A HN 0.916 nan 8.150 nan 0.000 0.445 108 N N -0.409 118.325 118.700 0.056 0.000 2.106 108 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 108 N C 1.651 177.165 175.510 0.006 0.000 1.029 108 N CA 2.335 55.400 53.050 0.026 0.000 0.848 108 N CB -0.422 38.080 38.487 0.024 0.000 1.007 108 N HN 0.317 nan 8.380 nan 0.000 0.423 109 T N 0.784 115.347 114.554 0.015 0.000 2.821 109 T HA -0.083 4.266 4.350 -0.000 0.000 0.267 109 T C 1.739 176.428 174.700 -0.018 0.000 1.046 109 T CA 0.872 62.969 62.100 -0.004 0.000 1.139 109 T CB -0.355 68.514 68.868 0.003 0.000 0.871 109 T HN 0.202 nan 8.240 nan 0.000 0.454 110 L N 1.781 123.013 121.223 0.015 0.000 1.989 110 L HA 0.030 4.370 4.340 -0.000 0.000 0.211 110 L C 2.542 179.335 176.870 -0.129 0.000 1.071 110 L CA 2.269 57.119 54.840 0.017 0.000 0.749 110 L CB -1.276 40.859 42.059 0.127 0.000 0.890 110 L HN 0.266 nan 8.230 nan 0.000 0.431 111 G N -0.923 107.785 108.800 -0.152 0.000 2.432 111 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.219 111 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.219 111 G C 1.644 176.367 174.900 -0.295 0.000 1.135 111 G CA 0.801 45.642 45.100 -0.432 0.000 0.767 111 G HN 0.464 nan 8.290 nan 0.000 0.550 112 K N -0.206 120.104 120.400 -0.150 0.000 2.155 112 K HA 0.134 4.454 4.320 -0.000 0.000 0.203 112 K C 2.378 178.918 176.600 -0.099 0.000 1.052 112 K CA 0.487 56.711 56.287 -0.105 0.000 0.948 112 K CB -0.121 32.342 32.500 -0.062 0.000 0.728 112 K HN 0.330 nan 8.250 nan 0.000 0.448 113 I N 1.176 121.687 120.570 -0.097 0.000 2.163 113 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 113 I C 2.501 178.569 176.117 -0.080 0.000 1.081 113 I CA 1.123 62.386 61.300 -0.062 0.000 1.353 113 I CB -0.395 37.582 38.000 -0.039 0.000 1.054 113 I HN 0.104 nan 8.210 nan 0.000 0.407 114 A N 0.623 123.343 122.820 -0.167 0.000 2.019 114 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 114 A C 2.202 179.709 177.584 -0.130 0.000 1.164 114 A CA 1.768 53.702 52.037 -0.171 0.000 0.644 114 A CB -1.110 17.672 19.000 -0.363 0.000 0.805 114 A HN 0.505 nan 8.150 nan 0.000 0.449 115 G N -1.827 106.886 108.800 -0.146 0.000 3.141 115 G HA2 0.374 4.334 3.960 -0.000 0.000 0.218 115 G HA3 0.374 4.334 3.960 -0.000 0.000 0.218 115 G C 1.075 175.945 174.900 -0.049 0.000 1.170 115 G CA 0.475 45.523 45.100 -0.087 0.000 0.769 115 G HN 1.534 nan 8.290 nan 0.000 0.546 116 G N -0.113 108.665 108.800 -0.038 0.000 2.249 116 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.273 116 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.273 116 G C 0.279 175.166 174.900 -0.022 0.000 1.036 116 G CA 0.488 45.580 45.100 -0.014 0.000 0.824 116 G HN 0.512 nan 8.290 nan 0.000 0.504 117 L N -1.005 120.198 121.223 -0.035 0.000 2.375 117 L HA 0.746 5.086 4.340 -0.000 0.000 0.268 117 L C 0.869 177.717 176.870 -0.036 0.000 1.058 117 L CA -0.750 54.069 54.840 -0.035 0.000 0.803 117 L CB 1.861 43.896 42.059 -0.041 0.000 1.212 117 L HN 0.574 nan 8.230 nan 0.000 0.451 118 C N -0.976 118.302 119.300 -0.038 0.000 3.102 118 C HA 0.338 4.797 4.460 -0.000 0.000 0.363 118 C C -0.206 174.763 174.990 -0.035 0.000 1.048 118 C CA -0.954 58.033 59.018 -0.052 0.000 1.330 118 C CB -0.027 27.660 27.740 -0.089 0.000 1.771 118 C HN 0.883 nan 8.230 nan 0.000 0.526 119 D N 1.012 121.404 120.400 -0.013 0.000 2.535 119 D HA 0.193 4.832 4.640 -0.000 0.000 0.229 119 D C 0.164 176.495 176.300 0.051 0.000 1.238 119 D CA 0.171 54.185 54.000 0.022 0.000 0.824 119 D CB 0.074 40.883 40.800 0.016 0.000 1.045 119 D HN 0.739 nan 8.370 nan 0.000 0.500 120 N N -0.995 117.719 118.700 0.023 0.000 3.020 120 N HA 0.128 4.868 4.740 -0.000 0.000 0.248 120 N C 0.257 175.761 175.510 -0.009 0.000 1.480 120 N CA -0.909 52.166 53.050 0.042 0.000 0.874 120 N CB 0.765 39.275 38.487 0.038 0.000 1.433 120 N HN -0.135 nan 8.380 nan 0.000 0.530 121 L N -0.053 121.171 121.223 0.001 0.000 2.012 121 L HA 0.042 4.382 4.340 -0.000 0.000 0.210 121 L C 1.751 178.605 176.870 -0.026 0.000 1.073 121 L CA 1.695 56.520 54.840 -0.024 0.000 0.748 121 L CB -1.121 40.936 42.059 -0.003 0.000 0.891 121 L HN 0.727 nan 8.230 nan 0.000 0.431 122 L N -0.615 120.596 121.223 -0.020 0.000 2.017 122 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 122 L C 2.612 179.459 176.870 -0.038 0.000 1.073 122 L CA 2.616 57.439 54.840 -0.028 0.000 0.745 122 L CB -1.281 40.760 42.059 -0.031 0.000 0.894 122 L HN 0.629 nan 8.230 nan 0.000 0.432 123 T N -4.314 110.216 114.554 -0.041 0.000 2.867 123 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 123 T C 2.014 176.673 174.700 -0.069 0.000 1.057 123 T CA 1.248 63.319 62.100 -0.047 0.000 1.136 123 T CB -1.501 67.343 68.868 -0.041 0.000 0.874 123 T HN 0.434 nan 8.240 nan 0.000 0.466 124 C N 0.794 120.024 119.300 -0.116 0.000 2.440 124 C HA 0.222 4.682 4.460 -0.000 0.000 0.278 124 C C 2.725 177.642 174.990 -0.122 0.000 1.295 124 C CA -0.076 58.796 59.018 -0.243 0.000 1.738 124 C CB -1.268 26.162 27.740 -0.517 0.000 1.987 124 C HN 0.572 nan 8.230 nan 0.000 0.492 125 I N 1.008 121.573 120.570 -0.008 0.000 2.179 125 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 125 I C 2.300 178.498 176.117 0.136 0.000 1.088 125 I CA 1.404 62.770 61.300 0.111 0.000 1.357 125 I CB -0.422 37.640 38.000 0.105 0.000 1.051 125 I HN 0.229 nan 8.210 nan 0.000 0.409 126 I N 0.555 121.146 120.570 0.035 0.000 2.226 126 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 126 I C 2.613 178.785 176.117 0.091 0.000 1.100 126 I CA 1.433 62.741 61.300 0.013 0.000 1.374 126 I CB -1.351 36.625 38.000 -0.041 0.000 1.057 126 I HN 0.247 nan 8.210 nan 0.000 0.413 127 R N 1.627 122.159 120.500 0.052 0.000 2.148 127 R HA -0.014 4.325 4.340 -0.000 0.000 0.227 127 R C 1.635 177.988 176.300 0.088 0.000 1.103 127 R CA 1.458 57.593 56.100 0.058 0.000 0.983 127 R CB -0.300 29.993 30.300 -0.012 0.000 0.874 127 R HN 0.328 nan 8.270 nan 0.000 0.451 128 A N -1.010 121.869 122.820 0.099 0.000 2.503 128 A HA 0.117 4.437 4.320 -0.000 0.000 0.263 128 A C -0.319 177.321 177.584 0.093 0.000 1.258 128 A CA -0.665 51.432 52.037 0.100 0.000 0.936 128 A CB -0.469 18.611 19.000 0.133 0.000 1.070 128 A HN 0.428 nan 8.150 nan 0.000 0.522 129 W N 1.719 122.948 121.300 -0.119 0.000 2.308 129 W HA 0.148 4.809 4.660 0.000 0.000 0.324 129 W C -1.004 175.350 176.519 -0.276 0.000 1.387 129 W CA 0.130 57.320 57.345 -0.257 0.000 1.250 129 W CB 0.431 29.597 29.460 -0.489 0.000 1.257 129 W HN 0.299 nan 8.180 nan 0.000 0.554 130 D N 5.565 125.374 120.400 -0.984 0.000 2.383 130 D HA -0.056 4.583 4.640 -0.000 0.000 0.245 130 D C 0.401 176.263 176.300 -0.729 0.000 1.263 130 D CA -0.001 53.600 54.000 -0.664 0.000 0.936 130 D CB -0.129 40.334 40.800 -0.562 0.000 1.053 130 D HN 0.291 nan 8.370 nan 0.000 0.507 131 Y N 1.705 121.919 120.300 -0.142 0.000 2.749 131 Y HA -0.094 4.456 4.550 -0.001 0.000 0.321 131 Y C 2.402 178.339 175.900 0.062 0.000 1.195 131 Y CA 1.013 59.178 58.100 0.108 0.000 1.338 131 Y CB -0.435 38.119 38.460 0.157 0.000 1.017 131 Y HN 0.465 nan 8.280 nan 0.000 0.517 132 T N -3.437 111.153 114.554 0.060 0.000 3.043 132 T HA 0.048 4.398 4.350 -0.000 0.000 0.263 132 T C 0.663 175.428 174.700 0.108 0.000 1.094 132 T CA 0.093 62.236 62.100 0.072 0.000 1.127 132 T CB 0.050 68.920 68.868 0.003 0.000 0.905 132 T HN 0.054 nan 8.240 nan 0.000 0.490 133 K N 2.845 123.279 120.400 0.056 0.000 2.110 133 K HA 0.421 4.741 4.320 -0.000 0.000 0.263 133 K C -2.720 174.161 176.600 0.468 0.000 0.975 133 K CA -2.554 53.859 56.287 0.211 0.000 0.895 133 K CB 1.025 33.525 32.500 0.000 0.000 1.060 133 K HN 0.149 nan 8.250 nan 0.000 0.448 134 P HA 0.092 nan 4.420 nan 0.000 0.275 134 P C -1.041 176.341 177.300 0.136 0.000 1.227 134 P CA -0.185 63.020 63.100 0.175 0.000 0.781 134 P CB 0.815 32.577 31.700 0.102 0.000 0.906 135 L N 3.786 124.870 121.223 -0.231 0.000 2.404 135 L HA 0.486 4.826 4.340 -0.000 0.000 0.272 135 L C -1.228 175.422 176.870 -0.367 0.000 0.980 135 L CA -0.759 53.870 54.840 -0.351 0.000 0.836 135 L CB 0.681 42.380 42.059 -0.600 0.000 1.238 135 L HN 0.178 nan 8.230 nan 0.000 0.408 136 F N 4.257 124.140 119.950 -0.112 0.000 2.458 136 F HA 0.682 5.208 4.527 -0.001 0.000 0.330 136 F C 0.112 175.885 175.800 -0.046 0.000 1.082 136 F CA -0.714 57.253 58.000 -0.055 0.000 0.995 136 F CB 2.107 41.103 39.000 -0.007 0.000 1.170 136 F HN 0.176 nan 8.300 nan 0.000 0.478 137 V N -0.024 119.997 119.914 0.178 0.000 2.709 137 V HA 0.941 5.060 4.120 -0.000 0.000 0.308 137 V C -0.905 175.264 176.094 0.125 0.000 1.062 137 V CA -1.073 61.296 62.300 0.114 0.000 0.901 137 V CB 1.336 33.203 31.823 0.073 0.000 1.003 137 V HN 0.976 nan 8.190 nan 0.000 0.425 138 A N 5.307 128.187 122.820 0.100 0.000 2.508 138 A HA 0.876 5.196 4.320 -0.000 0.000 0.336 138 A C -2.692 174.924 177.584 0.053 0.000 1.360 138 A CA -1.768 50.312 52.037 0.071 0.000 0.841 138 A CB 0.479 19.519 19.000 0.067 0.000 1.136 138 A HN 0.744 nan 8.150 nan 0.000 0.489 139 P HA 0.371 nan 4.420 nan 0.000 0.269 139 P C -0.290 177.006 177.300 -0.008 0.000 1.209 139 P CA 0.239 63.390 63.100 0.085 0.000 0.776 139 P CB 1.141 32.983 31.700 0.237 0.000 0.876 140 A N 3.623 126.455 122.820 0.020 0.000 2.456 140 A HA 0.779 5.099 4.320 -0.000 0.000 0.288 140 A C -0.699 176.888 177.584 0.005 0.000 1.042 140 A CA -0.435 51.581 52.037 -0.035 0.000 0.738 140 A CB 0.561 19.530 19.000 -0.053 0.000 1.266 140 A HN 0.616 nan 8.150 nan 0.000 0.407 141 M N 1.516 121.120 119.600 0.006 0.000 2.956 141 M HA 0.431 4.911 4.480 -0.000 0.000 0.272 141 M C -1.323 175.000 176.300 0.038 0.000 1.132 141 M CA -0.809 54.519 55.300 0.046 0.000 0.805 141 M CB 1.243 33.925 32.600 0.136 0.000 1.639 141 M HN 0.611 nan 8.290 nan 0.000 0.520 142 N N 0.727 119.455 118.700 0.047 0.000 2.381 142 N HA 0.103 4.842 4.740 -0.000 0.000 0.241 142 N C 0.222 175.794 175.510 0.104 0.000 1.279 142 N CA 0.966 54.042 53.050 0.043 0.000 0.896 142 N CB 1.293 39.804 38.487 0.040 0.000 1.118 142 N HN 0.748 nan 8.380 nan 0.000 0.438 143 T N 2.513 117.116 114.554 0.081 0.000 2.684 143 T HA -0.120 4.229 4.350 -0.000 0.000 0.267 143 T C 1.820 176.616 174.700 0.161 0.000 1.036 143 T CA 0.815 62.998 62.100 0.137 0.000 1.148 143 T CB -0.009 68.904 68.868 0.076 0.000 0.863 143 T HN 0.414 nan 8.240 nan 0.000 0.436 144 L N 0.415 121.698 121.223 0.099 0.000 2.046 144 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 144 L C 2.492 179.406 176.870 0.073 0.000 1.077 144 L CA 1.741 56.625 54.840 0.072 0.000 0.747 144 L CB -1.092 40.997 42.059 0.051 0.000 0.896 144 L HN 0.408 nan 8.230 nan 0.000 0.432 145 M N -2.133 117.525 119.600 0.097 0.000 2.175 145 M HA -0.258 4.222 4.480 -0.000 0.000 0.264 145 M C 2.253 178.620 176.300 0.111 0.000 1.063 145 M CA 1.628 56.986 55.300 0.096 0.000 1.119 145 M CB -0.496 32.168 32.600 0.107 0.000 1.377 145 M HN 0.409 nan 8.290 nan 0.000 0.415 146 W N 1.777 123.080 121.300 0.006 0.000 2.409 146 W HA -0.137 4.522 4.660 -0.001 0.000 0.299 146 W C 1.386 177.904 176.519 -0.003 0.000 1.203 146 W CA 1.249 58.596 57.345 0.003 0.000 1.298 146 W CB -0.384 29.072 29.460 -0.008 0.000 1.127 146 W HN 0.251 nan 8.180 nan 0.000 0.528 147 N N 1.252 119.934 118.700 -0.030 0.000 2.459 147 N HA -0.131 4.609 4.740 -0.000 0.000 0.181 147 N C 0.600 176.016 175.510 -0.157 0.000 1.046 147 N CA 0.575 53.556 53.050 -0.113 0.000 0.904 147 N CB -0.819 37.680 38.487 0.021 0.000 0.964 147 N HN 0.164 nan 8.380 nan 0.000 0.444 148 N N 2.581 121.210 118.700 -0.118 0.000 2.407 148 N HA -0.042 4.697 4.740 -0.000 0.000 0.250 148 N C -1.514 173.876 175.510 -0.199 0.000 1.236 148 N CA -0.858 52.130 53.050 -0.104 0.000 0.879 148 N CB 1.426 39.905 38.487 -0.014 0.000 1.088 148 N HN 0.027 nan 8.380 nan 0.000 0.450 149 P HA -0.129 nan 4.420 nan 0.000 0.219 149 P C 1.199 178.246 177.300 -0.422 0.000 1.146 149 P CA 1.225 64.119 63.100 -0.343 0.000 0.808 149 P CB -0.050 31.415 31.700 -0.391 0.000 0.779 150 F N 0.736 120.517 119.950 -0.281 0.000 2.234 150 F HA -0.108 4.419 4.527 -0.001 0.000 0.299 150 F C 2.522 177.947 175.800 -0.625 0.000 1.087 150 F CA 1.416 59.134 58.000 -0.470 0.000 1.340 150 F CB -1.699 37.033 39.000 -0.446 0.000 1.031 150 F HN -0.076 nan 8.300 nan 0.000 0.500 151 T N -0.541 113.848 114.554 -0.274 0.000 2.597 151 T HA -0.304 4.046 4.350 -0.000 0.000 0.267 151 T C 1.849 176.362 174.700 -0.312 0.000 1.053 151 T CA 1.928 63.840 62.100 -0.314 0.000 1.165 151 T CB -0.387 68.173 68.868 -0.513 0.000 0.863 151 T HN 0.117 nan 8.240 nan 0.000 0.427 152 E N 1.052 121.043 120.200 -0.348 0.000 2.085 152 E HA -0.119 4.231 4.350 -0.000 0.000 0.194 152 E C 2.336 178.849 176.600 -0.144 0.000 0.994 152 E CA 1.327 57.579 56.400 -0.247 0.000 0.801 152 E CB -0.155 29.406 29.700 -0.233 0.000 0.743 152 E HN 0.415 nan 8.360 nan 0.000 0.453 153 R N -0.909 119.490 120.500 -0.169 0.000 2.080 153 R HA -0.154 4.186 4.340 -0.000 0.000 0.236 153 R C 2.496 178.840 176.300 0.074 0.000 1.137 153 R CA 1.883 57.941 56.100 -0.070 0.000 0.943 153 R CB -0.718 29.529 30.300 -0.088 0.000 0.846 153 R HN 0.521 nan 8.270 nan 0.000 0.431 154 H N 0.334 119.418 119.070 0.024 0.000 2.389 154 H HA -0.038 4.518 4.556 -0.000 0.000 0.299 154 H C 2.268 177.599 175.328 0.005 0.000 1.081 154 H CA 0.891 56.953 56.048 0.023 0.000 1.345 154 H CB -0.016 29.766 29.762 0.034 0.000 1.393 154 H HN 0.100 nan 8.280 nan 0.000 0.520 155 L N 0.472 121.755 121.223 0.101 0.000 2.083 155 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 155 L C 2.469 179.364 176.870 0.042 0.000 1.083 155 L CA 0.352 55.229 54.840 0.062 0.000 0.752 155 L CB -0.260 41.810 42.059 0.020 0.000 0.899 155 L HN 0.350 nan 8.230 nan 0.000 0.433 156 L N -0.432 120.806 121.223 0.025 0.000 2.046 156 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 156 L C 2.604 179.485 176.870 0.018 0.000 1.077 156 L CA 1.749 56.596 54.840 0.013 0.000 0.747 156 L CB -0.699 41.361 42.059 0.001 0.000 0.896 156 L HN 0.224 nan 8.230 nan 0.000 0.432 157 S N -0.189 115.535 115.700 0.040 0.000 2.368 157 S HA -0.119 4.351 4.470 -0.000 0.000 0.225 157 S C 1.981 176.581 174.600 -0.001 0.000 1.030 157 S CA 0.946 59.160 58.200 0.023 0.000 0.999 157 S CB -0.087 63.139 63.200 0.043 0.000 0.844 157 S HN 0.388 nan 8.310 nan 0.000 0.459 158 L N 1.276 122.510 121.223 0.018 0.000 2.046 158 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 158 L C 2.168 179.025 176.870 -0.022 0.000 1.077 158 L CA 1.179 56.023 54.840 0.006 0.000 0.747 158 L CB -0.899 41.180 42.059 0.033 0.000 0.896 158 L HN 0.228 nan 8.230 nan 0.000 0.432 159 D N 0.444 120.839 120.400 -0.009 0.000 2.104 159 D HA -0.194 4.445 4.640 -0.000 0.000 0.194 159 D C 2.110 178.382 176.300 -0.046 0.000 0.994 159 D CA 1.334 55.322 54.000 -0.020 0.000 0.830 159 D CB -0.043 40.755 40.800 -0.004 0.000 0.959 159 D HN 0.431 nan 8.370 nan 0.000 0.452 160 E N 0.228 120.399 120.200 -0.049 0.000 2.077 160 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 160 E C 2.341 178.864 176.600 -0.128 0.000 0.989 160 E CA 0.438 56.798 56.400 -0.067 0.000 0.800 160 E CB -0.127 29.541 29.700 -0.053 0.000 0.746 160 E HN 0.290 nan 8.360 nan 0.000 0.452 161 L N -0.445 120.673 121.223 -0.174 0.000 2.275 161 L HA -0.055 4.285 4.340 -0.000 0.000 0.215 161 L C 1.654 178.275 176.870 -0.416 0.000 1.119 161 L CA 0.887 55.496 54.840 -0.385 0.000 0.790 161 L CB -0.313 41.500 42.059 -0.410 0.000 0.919 161 L HN 0.449 nan 8.230 nan 0.000 0.443 162 G N -0.021 108.670 108.800 -0.182 0.000 2.179 162 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 162 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 162 G C 0.263 175.136 174.900 -0.045 0.000 0.990 162 G CA -0.368 44.676 45.100 -0.093 0.000 0.646 162 G HN 0.218 nan 8.290 nan 0.000 0.517 163 I N 1.992 122.548 120.570 -0.023 0.000 2.692 163 I HA 0.243 4.412 4.170 -0.000 0.000 0.284 163 I C 0.726 176.775 176.117 -0.113 0.000 1.159 163 I CA 0.526 61.804 61.300 -0.037 0.000 1.423 163 I CB 0.875 38.885 38.000 0.018 0.000 1.380 163 I HN 0.063 nan 8.210 nan 0.000 0.580 164 T N 7.373 121.782 114.554 -0.242 0.000 2.744 164 T HA 0.357 4.707 4.350 -0.000 0.000 0.291 164 T C -0.322 174.386 174.700 0.014 0.000 0.957 164 T CA -0.451 61.537 62.100 -0.187 0.000 1.002 164 T CB 0.935 69.516 68.868 -0.478 0.000 0.919 164 T HN 0.249 nan 8.240 nan 0.000 0.468 165 L N 5.033 126.297 121.223 0.068 0.000 2.305 165 L HA 0.552 4.892 4.340 -0.000 0.000 0.281 165 L C -0.726 176.230 176.870 0.143 0.000 1.085 165 L CA -0.120 54.792 54.840 0.119 0.000 0.813 165 L CB 0.244 42.377 42.059 0.123 0.000 1.157 165 L HN 0.625 nan 8.230 nan 0.000 0.436 166 I N 7.980 128.634 120.570 0.140 0.000 2.412 166 I HA 0.307 4.476 4.170 -0.000 0.000 0.279 166 I C -1.968 174.177 176.117 0.047 0.000 1.063 166 I CA -1.851 59.510 61.300 0.102 0.000 1.193 166 I CB 0.920 38.979 38.000 0.099 0.000 1.370 166 I HN 0.550 nan 8.210 nan 0.000 0.479 167 P HA 0.015 nan 4.420 nan 0.000 0.266 167 P C -2.487 174.709 177.300 -0.174 0.000 1.186 167 P CA -0.556 62.516 63.100 -0.048 0.000 0.767 167 P CB -0.283 31.418 31.700 0.002 0.000 0.820 168 P HA 0.259 nan 4.420 nan 0.000 0.276 168 P C -0.012 177.079 177.300 -0.350 0.000 1.252 168 P CA -0.224 62.618 63.100 -0.429 0.000 0.802 168 P CB 0.841 32.091 31.700 -0.750 0.000 1.035 169 I N -2.298 118.110 120.570 -0.269 0.000 3.076 169 I HA 0.505 4.675 4.170 -0.000 0.000 0.313 169 I C -0.053 175.918 176.117 -0.244 0.000 1.053 169 I CA -1.459 59.719 61.300 -0.203 0.000 1.048 169 I CB 1.492 39.413 38.000 -0.132 0.000 1.264 169 I HN 0.070 nan 8.210 nan 0.000 0.498 170 K N 2.953 123.231 120.400 -0.204 0.000 2.184 170 K HA 0.379 4.699 4.320 -0.000 0.000 0.259 170 K C -0.618 175.692 176.600 -0.483 0.000 1.119 170 K CA -0.288 55.813 56.287 -0.311 0.000 0.991 170 K CB 0.751 33.158 32.500 -0.155 0.000 1.522 170 K HN 0.498 nan 8.250 nan 0.000 0.405 171 K N 1.058 121.129 120.400 -0.548 0.000 2.270 171 K HA 0.433 4.752 4.320 -0.000 0.000 0.248 171 K C -0.246 175.970 176.600 -0.640 0.000 1.076 171 K CA -0.998 55.010 56.287 -0.465 0.000 0.957 171 K CB 1.159 33.545 32.500 -0.190 0.000 1.400 171 K HN 0.252 nan 8.250 nan 0.000 0.573 172 R N 1.782 122.178 120.500 -0.173 0.000 2.230 172 R HA 0.282 4.622 4.340 -0.000 0.000 0.337 172 R C -0.308 175.957 176.300 -0.059 0.000 1.063 172 R CA -0.316 55.779 56.100 -0.009 0.000 0.935 172 R CB -0.063 30.325 30.300 0.147 0.000 1.121 172 R HN 0.312 nan 8.270 nan 0.000 0.486 173 L N 1.495 122.667 121.223 -0.086 0.000 2.482 173 L HA 0.033 4.372 4.340 -0.000 0.000 0.273 173 L C 1.713 178.563 176.870 -0.033 0.000 1.228 173 L CA -0.004 54.794 54.840 -0.071 0.000 0.827 173 L CB 0.323 42.343 42.059 -0.065 0.000 1.099 173 L HN 0.708 nan 8.230 nan 0.000 0.494 174 A N 1.026 123.820 122.820 -0.042 0.000 2.125 174 A HA -0.121 4.199 4.320 -0.000 0.000 0.219 174 A C 1.907 179.489 177.584 -0.003 0.000 1.156 174 A CA 1.534 53.556 52.037 -0.025 0.000 0.671 174 A CB -0.596 18.375 19.000 -0.048 0.000 0.794 174 A HN 0.834 nan 8.150 nan 0.000 0.459 175 S N -2.061 113.638 115.700 -0.002 0.000 2.710 175 S HA 0.410 4.880 4.470 -0.000 0.000 0.224 175 S C 1.474 176.086 174.600 0.021 0.000 0.948 175 S CA 0.816 59.023 58.200 0.012 0.000 0.949 175 S CB -0.324 62.883 63.200 0.012 0.000 0.778 175 S HN 1.710 nan 8.310 nan 0.000 0.498 176 G N 2.578 111.393 108.800 0.024 0.000 2.708 176 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.229 176 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.229 176 G C 0.053 174.987 174.900 0.057 0.000 1.236 176 G CA 0.240 45.362 45.100 0.037 0.000 0.749 176 G HN 0.797 nan 8.290 nan 0.000 0.515 177 D N 0.161 120.593 120.400 0.053 0.000 2.325 177 D HA 0.395 5.035 4.640 -0.000 0.000 0.237 177 D C -0.055 176.317 176.300 0.120 0.000 1.328 177 D CA 0.148 54.196 54.000 0.080 0.000 0.918 177 D CB 0.277 41.112 40.800 0.059 0.000 1.156 177 D HN 0.593 nan 8.370 nan 0.000 0.485 178 Y N -0.792 119.509 120.300 0.002 0.000 2.329 178 Y HA 0.545 5.094 4.550 -0.000 0.000 0.328 178 Y C -0.050 175.850 175.900 -0.001 0.000 0.992 178 Y CA 0.061 58.159 58.100 -0.003 0.000 1.151 178 Y CB 1.412 39.869 38.460 -0.004 0.000 1.150 178 Y HN 0.741 nan 8.280 nan 0.000 0.450 179 G N 4.318 112.919 108.800 -0.332 0.000 2.494 179 G HA2 0.086 4.046 3.960 -0.000 0.000 0.308 179 G HA3 0.086 4.046 3.960 -0.000 0.000 0.308 179 G C -1.762 172.980 174.900 -0.264 0.000 1.263 179 G CA -1.291 43.698 45.100 -0.186 0.000 0.840 179 G HN 0.676 nan 8.290 nan 0.000 0.479 180 N N -0.563 118.051 118.700 -0.144 0.000 2.467 180 N HA 0.428 5.167 4.740 -0.000 0.000 0.262 180 N C 1.128 176.469 175.510 -0.282 0.000 1.234 180 N CA 1.044 53.958 53.050 -0.228 0.000 0.952 180 N CB 0.796 39.193 38.487 -0.151 0.000 1.158 180 N HN 1.536 nan 8.380 nan 0.000 0.463 181 G N 0.052 108.563 108.800 -0.482 0.000 2.336 181 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.194 181 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.194 181 G C -0.071 174.652 174.900 -0.294 0.000 0.999 181 G CA 0.008 44.869 45.100 -0.400 0.000 0.669 181 G HN 0.861 nan 8.290 nan 0.000 0.482 182 A N 1.230 123.887 122.820 -0.273 0.000 2.445 182 A HA 0.673 4.993 4.320 -0.000 0.000 0.242 182 A C 0.735 178.202 177.584 -0.196 0.000 1.075 182 A CA 0.747 52.662 52.037 -0.203 0.000 0.777 182 A CB 0.285 19.169 19.000 -0.193 0.000 1.013 182 A HN 1.144 nan 8.150 nan 0.000 0.493 183 M N 2.381 121.900 119.600 -0.134 0.000 2.248 183 M HA 0.404 4.884 4.480 -0.000 0.000 0.337 183 M C 0.744 176.993 176.300 -0.086 0.000 1.121 183 M CA -0.016 55.225 55.300 -0.100 0.000 1.155 183 M CB 0.443 33.015 32.600 -0.046 0.000 1.514 183 M HN 0.909 nan 8.290 nan 0.000 0.452 184 A N 4.132 126.910 122.820 -0.071 0.000 2.536 184 A HA 0.060 4.380 4.320 -0.000 0.000 0.234 184 A C -0.151 177.422 177.584 -0.018 0.000 1.076 184 A CA 0.070 52.078 52.037 -0.048 0.000 0.769 184 A CB -0.013 18.973 19.000 -0.023 0.000 1.020 184 A HN 0.881 nan 8.150 nan 0.000 0.508 185 E N 1.509 121.701 120.200 -0.013 0.000 2.383 185 E HA 0.131 4.481 4.350 -0.000 0.000 0.264 185 E C -1.609 175.007 176.600 0.026 0.000 1.050 185 E CA -1.489 54.912 56.400 0.002 0.000 0.896 185 E CB 0.477 30.174 29.700 -0.005 0.000 0.982 185 E HN 0.413 nan 8.360 nan 0.000 0.424 186 P HA -0.259 nan 4.420 nan 0.000 0.216 186 P C 1.357 178.697 177.300 0.065 0.000 1.153 186 P CA 1.692 64.835 63.100 0.071 0.000 0.858 186 P CB 0.129 31.863 31.700 0.056 0.000 0.789 187 S N -0.570 115.146 115.700 0.026 0.000 2.370 187 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 187 S C 1.905 176.524 174.600 0.032 0.000 1.033 187 S CA 1.399 59.615 58.200 0.027 0.000 1.011 187 S CB -1.689 61.511 63.200 0.001 0.000 0.852 187 S HN 0.020 nan 8.310 nan 0.000 0.457 188 L N 1.829 123.058 121.223 0.010 0.000 2.017 188 L HA 0.133 4.472 4.340 -0.000 0.000 0.208 188 L C 2.241 179.098 176.870 -0.021 0.000 1.073 188 L CA 1.384 56.217 54.840 -0.012 0.000 0.745 188 L CB -0.791 41.262 42.059 -0.009 0.000 0.894 188 L HN 0.365 nan 8.230 nan 0.000 0.432 189 I N -1.480 119.105 120.570 0.026 0.000 2.163 189 I HA -0.364 3.806 4.170 -0.000 0.000 0.243 189 I C 2.417 178.542 176.117 0.013 0.000 1.085 189 I CA 1.867 63.196 61.300 0.049 0.000 1.347 189 I CB -0.594 37.496 38.000 0.150 0.000 1.044 189 I HN 0.365 nan 8.210 nan 0.000 0.408 190 Y N 2.029 122.232 120.300 -0.161 0.000 2.114 190 Y HA -0.334 4.216 4.550 -0.000 0.000 0.284 190 Y C 2.920 178.559 175.900 -0.434 0.000 1.143 190 Y CA 1.805 59.604 58.100 -0.502 0.000 1.135 190 Y CB -0.664 37.434 38.460 -0.603 0.000 0.980 190 Y HN 0.274 nan 8.280 nan 0.000 0.499 191 S N -1.572 113.880 115.700 -0.414 0.000 2.382 191 S HA -0.202 4.268 4.470 -0.000 0.000 0.228 191 S C 1.926 176.307 174.600 -0.365 0.000 1.027 191 S CA 1.661 59.587 58.200 -0.457 0.000 0.991 191 S CB -1.240 61.836 63.200 -0.207 0.000 0.823 191 S HN 0.535 nan 8.310 nan 0.000 0.469 192 T N 2.369 116.768 114.554 -0.257 0.000 2.708 192 T HA -0.028 4.322 4.350 -0.000 0.000 0.266 192 T C 1.909 176.436 174.700 -0.288 0.000 1.037 192 T CA 1.533 63.519 62.100 -0.191 0.000 1.146 192 T CB -0.620 68.159 68.868 -0.148 0.000 0.865 192 T HN 0.307 nan 8.240 nan 0.000 0.435 193 V N 1.360 120.986 119.914 -0.481 0.000 2.427 193 V HA -0.110 4.010 4.120 -0.000 0.000 0.248 193 V C 2.601 178.585 176.094 -0.183 0.000 1.051 193 V CA 1.543 63.566 62.300 -0.461 0.000 1.048 193 V CB -0.558 31.107 31.823 -0.263 0.000 0.666 193 V HN 0.236 nan 8.190 nan 0.000 0.456 194 R N 0.404 120.552 120.500 -0.587 0.000 2.066 194 R HA -0.048 4.292 4.340 -0.000 0.000 0.232 194 R C 2.115 178.263 176.300 -0.253 0.000 1.131 194 R CA 1.643 57.280 56.100 -0.772 0.000 0.955 194 R CB -0.676 28.813 30.300 -1.352 0.000 0.851 194 R HN 0.442 nan 8.270 nan 0.000 0.432 195 L N -0.334 120.775 121.223 -0.190 0.000 2.042 195 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 195 L C 2.251 179.177 176.870 0.092 0.000 1.076 195 L CA 1.482 56.293 54.840 -0.047 0.000 0.749 195 L CB -0.566 41.473 42.059 -0.034 0.000 0.893 195 L HN 0.218 nan 8.230 nan 0.000 0.432 196 F N -0.058 119.944 119.950 0.087 0.000 2.102 196 F HA -0.290 4.237 4.527 -0.000 0.000 0.298 196 F C 2.442 178.392 175.800 0.251 0.000 1.105 196 F CA 1.512 59.637 58.000 0.208 0.000 1.239 196 F CB -0.506 38.735 39.000 0.402 0.000 0.991 196 F HN 0.157 nan 8.300 nan 0.000 0.474 197 W N 1.941 123.349 121.300 0.181 0.000 2.318 197 W HA -0.231 4.429 4.660 -0.000 0.000 0.313 197 W C 1.404 177.921 176.519 -0.003 0.000 1.221 197 W CA 2.135 59.566 57.345 0.144 0.000 1.266 197 W CB -0.527 29.180 29.460 0.412 0.000 1.150 197 W HN 0.152 nan 8.180 nan 0.000 0.496 198 E N 0.802 121.077 120.200 0.125 0.000 2.461 198 E HA -0.012 4.338 4.350 -0.000 0.000 0.196 198 E C 0.449 176.973 176.600 -0.126 0.000 1.129 198 E CA -0.033 56.364 56.400 -0.006 0.000 0.902 198 E CB 0.168 29.904 29.700 0.060 0.000 0.963 198 E HN -0.039 nan 8.360 nan 0.000 0.503 199 S N 0.000 115.561 115.700 -0.232 0.000 2.498 199 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 199 S CA 0.000 58.054 58.200 -0.243 0.000 1.107 199 S CB 0.000 63.057 63.200 -0.239 0.000 0.593 199 S HN 0.000 nan 8.310 nan 0.000 0.517