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 1frw_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLMTTITGVV LAGGKXXXXX XVDKGLLELN GKPLWQHVAD ALMTQLSHVV DATA SEQUENCE VNANRHQEIY QASGLKVIED SLADYPGPLA GMLSVMQQEA GEWFLFCPCD DATA SEQUENCE TPYIPPDLAA RLNHQRKDAP VVWVHDGERD HPTIALVNRA IEPLLLEYLQ DATA SEQUENCE AGERRVMVFM RLAGGHAVDF SDHKDAFVNV NTPEELARWQ E 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.495 175.510 -0.025 0.000 1.280 2 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 2 N CB 0.000 38.479 38.487 -0.013 0.000 1.341 3 L N 0.283 121.483 121.223 -0.039 0.000 2.129 3 L HA -0.208 4.142 4.340 0.016 0.000 0.212 3 L C 2.885 179.732 176.870 -0.037 0.000 1.087 3 L CA 2.068 56.874 54.840 -0.057 0.000 0.757 3 L CB -0.164 41.853 42.059 -0.070 0.000 0.896 3 L HN 0.898 nan 8.230 nan 0.000 0.434 4 M N -0.058 119.529 119.600 -0.021 0.000 2.144 4 M HA -0.218 4.272 4.480 0.016 0.000 0.260 4 M C 1.897 178.196 176.300 -0.002 0.000 1.067 4 M CA 2.352 57.647 55.300 -0.008 0.000 1.095 4 M CB -0.142 32.457 32.600 -0.002 0.000 1.365 4 M HN 0.391 nan 8.290 nan 0.000 0.406 5 T N -4.530 110.021 114.554 -0.005 0.000 3.105 5 T HA 0.139 4.499 4.350 0.016 0.000 0.253 5 T C 1.046 175.743 174.700 -0.004 0.000 1.047 5 T CA 0.491 62.592 62.100 0.000 0.000 0.944 5 T CB -0.346 68.521 68.868 -0.002 0.000 1.016 5 T HN 0.511 nan 8.240 nan 0.000 0.544 6 T N -0.861 113.688 114.554 -0.009 0.000 3.003 6 T HA 0.486 4.846 4.350 0.016 0.000 0.261 6 T C 0.267 174.970 174.700 0.006 0.000 1.003 6 T CA -0.415 61.687 62.100 0.004 0.000 0.917 6 T CB -0.123 68.754 68.868 0.015 0.000 1.084 6 T HN 0.407 nan 8.240 nan 0.000 0.522 7 I N 2.021 122.575 120.570 -0.027 0.000 2.465 7 I HA 0.365 4.545 4.170 0.016 0.000 0.291 7 I C -0.553 175.520 176.117 -0.075 0.000 1.014 7 I CA -0.856 60.416 61.300 -0.047 0.000 1.093 7 I CB 2.320 40.287 38.000 -0.055 0.000 1.267 7 I HN -0.059 nan 8.210 nan 0.000 0.431 8 T N 4.567 119.011 114.554 -0.184 0.000 2.780 8 T HA 0.361 4.721 4.350 0.016 0.000 0.294 8 T C 0.415 175.062 174.700 -0.088 0.000 0.949 8 T CA -0.437 61.600 62.100 -0.105 0.000 1.074 8 T CB 1.140 69.926 68.868 -0.137 0.000 0.910 8 T HN 0.769 nan 8.240 nan 0.000 0.501 9 G N 1.620 110.380 108.800 -0.066 0.000 2.420 9 G HA2 0.541 4.511 3.960 0.016 0.000 0.284 9 G HA3 0.541 4.511 3.960 0.016 0.000 0.284 9 G C -0.935 173.927 174.900 -0.063 0.000 1.177 9 G CA -0.417 44.647 45.100 -0.059 0.000 0.841 9 G HN 0.652 nan 8.290 nan 0.000 0.527 10 V N 2.200 122.078 119.914 -0.059 0.000 2.569 10 V HA 0.258 4.388 4.120 0.016 0.000 0.301 10 V C -0.170 175.972 176.094 0.081 0.000 1.044 10 V CA -0.746 61.550 62.300 -0.006 0.000 0.874 10 V CB 1.738 33.531 31.823 -0.051 0.000 1.002 10 V HN 0.581 nan 8.190 nan 0.000 0.424 11 V N 6.148 126.098 119.914 0.060 0.000 2.406 11 V HA 0.348 4.478 4.120 0.016 0.000 0.272 11 V C 0.153 176.262 176.094 0.025 0.000 1.043 11 V CA -0.364 61.977 62.300 0.067 0.000 0.915 11 V CB 1.341 33.214 31.823 0.083 0.000 0.988 11 V HN 0.649 nan 8.190 nan 0.000 0.466 12 L N 5.097 126.356 121.223 0.059 0.000 2.295 12 L HA 0.554 4.904 4.340 0.016 0.000 0.288 12 L C 0.606 177.447 176.870 -0.048 0.000 1.079 12 L CA 0.014 54.861 54.840 0.013 0.000 0.830 12 L CB 0.785 42.865 42.059 0.036 0.000 1.200 12 L HN 0.772 nan 8.230 nan 0.000 0.438 13 A N 2.926 125.658 122.820 -0.148 0.000 3.258 13 A HA 0.539 4.869 4.320 0.016 0.000 0.318 13 A C 0.871 178.356 177.584 -0.165 0.000 0.990 13 A CA -0.094 51.819 52.037 -0.207 0.000 0.885 13 A CB 0.485 19.139 19.000 -0.576 0.000 1.090 13 A HN 0.780 nan 8.150 nan 0.000 0.479 14 G N 1.103 109.855 108.800 -0.081 0.000 2.662 14 G HA2 0.304 4.274 3.960 0.016 0.000 0.215 14 G HA3 0.304 4.274 3.960 0.016 0.000 0.215 14 G C 1.042 175.904 174.900 -0.064 0.000 1.310 14 G CA 0.509 45.565 45.100 -0.074 0.000 0.849 14 G HN 1.141 nan 8.290 nan 0.000 0.568 15 G N 0.600 109.374 108.800 -0.044 0.000 2.368 15 G HA2 0.306 4.275 3.960 0.016 0.000 0.233 15 G HA3 0.306 4.275 3.960 0.016 0.000 0.233 15 G C 0.272 175.140 174.900 -0.053 0.000 1.267 15 G CA 0.317 45.392 45.100 -0.042 0.000 0.873 15 G HN 0.698 nan 8.290 nan 0.000 0.539 24 D N 2.897 123.476 120.400 0.299 0.000 2.586 24 D HA 0.086 4.735 4.640 0.016 0.000 0.234 24 D C 1.397 177.788 176.300 0.152 0.000 1.132 24 D CA 0.952 55.083 54.000 0.219 0.000 0.860 24 D CB 1.430 42.422 40.800 0.321 0.000 1.159 24 D HN 0.904 nan 8.370 nan 0.000 0.490 25 K N 1.700 122.174 120.400 0.123 0.000 2.209 25 K HA -0.096 4.234 4.320 0.016 0.000 0.204 25 K C 1.734 178.414 176.600 0.133 0.000 1.048 25 K CA 1.091 57.441 56.287 0.104 0.000 0.940 25 K CB -0.191 32.359 32.500 0.083 0.000 0.729 25 K HN 0.346 nan 8.250 nan 0.000 0.451 26 G N 1.760 110.667 108.800 0.179 0.000 2.501 26 G HA2 -0.159 3.811 3.960 0.016 0.000 0.220 26 G HA3 -0.159 3.811 3.960 0.016 0.000 0.220 26 G C 1.376 176.505 174.900 0.382 0.000 1.114 26 G CA 0.459 45.720 45.100 0.269 0.000 0.757 26 G HN 0.239 nan 8.290 nan 0.000 0.559 27 L N -0.107 121.282 121.223 0.275 0.000 2.492 27 L HA 0.256 4.605 4.340 0.016 0.000 0.223 27 L C 0.962 177.919 176.870 0.145 0.000 1.132 27 L CA -0.316 54.672 54.840 0.247 0.000 0.850 27 L CB -0.223 41.870 42.059 0.058 0.000 0.966 27 L HN 0.112 nan 8.230 nan 0.000 0.454 28 L N 0.751 122.043 121.223 0.115 0.000 2.456 28 L HA 0.010 4.359 4.340 0.016 0.000 0.272 28 L C 0.221 177.132 176.870 0.068 0.000 1.189 28 L CA -0.139 54.745 54.840 0.074 0.000 0.846 28 L CB 0.292 42.390 42.059 0.066 0.000 1.111 28 L HN 0.024 nan 8.230 nan 0.000 0.475 29 E N 2.665 122.895 120.200 0.050 0.000 2.289 29 E HA 0.363 4.723 4.350 0.016 0.000 0.278 29 E C -0.770 175.865 176.600 0.058 0.000 1.032 29 E CA -0.351 56.078 56.400 0.049 0.000 0.854 29 E CB 1.282 31.000 29.700 0.031 0.000 1.046 29 E HN 0.227 nan 8.360 nan 0.000 0.409 30 L N 3.802 125.078 121.223 0.088 0.000 2.319 30 L HA 0.420 4.769 4.340 0.016 0.000 0.281 30 L C -0.708 176.258 176.870 0.161 0.000 1.005 30 L CA -0.326 54.548 54.840 0.056 0.000 0.828 30 L CB 0.694 42.644 42.059 -0.182 0.000 1.227 30 L HN 0.471 nan 8.230 nan 0.000 0.415 31 N N 4.259 123.025 118.700 0.110 0.000 2.721 31 N HA -0.222 4.527 4.740 0.016 0.000 0.249 31 N C 0.949 176.512 175.510 0.088 0.000 1.072 31 N CA 1.332 54.448 53.050 0.110 0.000 0.710 31 N CB -1.359 37.214 38.487 0.143 0.000 0.993 31 N HN 1.304 nan 8.380 nan 0.000 0.547 32 G N -0.994 107.844 108.800 0.063 0.000 2.179 32 G HA2 -0.351 3.618 3.960 0.016 0.000 0.260 32 G HA3 -0.351 3.618 3.960 0.016 0.000 0.260 32 G C -0.098 174.793 174.900 -0.015 0.000 0.977 32 G CA 0.801 45.914 45.100 0.021 0.000 0.641 32 G HN 0.711 nan 8.290 nan 0.000 0.533 33 K N 0.728 121.129 120.400 0.002 0.000 2.426 33 K HA 0.574 4.903 4.320 0.016 0.000 0.254 33 K C -2.911 173.649 176.600 -0.068 0.000 0.936 33 K CA -2.377 53.828 56.287 -0.137 0.000 0.801 33 K CB 2.374 34.643 32.500 -0.385 0.000 1.139 33 K HN -0.074 nan 8.250 nan 0.000 0.424 34 P HA -0.053 nan 4.420 nan 0.000 0.264 34 P C 0.798 178.054 177.300 -0.074 0.000 1.183 34 P CA 0.124 63.156 63.100 -0.113 0.000 0.763 34 P CB 0.538 32.099 31.700 -0.233 0.000 0.807 35 L N 3.140 124.415 121.223 0.086 0.000 2.021 35 L HA -0.214 4.135 4.340 0.016 0.000 0.215 35 L C 2.374 179.309 176.870 0.108 0.000 1.074 35 L CA 1.821 56.722 54.840 0.101 0.000 0.760 35 L CB -0.851 41.252 42.059 0.073 0.000 0.889 35 L HN 0.645 nan 8.230 nan 0.000 0.433 36 W N 0.266 121.632 121.300 0.110 0.000 2.374 36 W HA -0.235 4.434 4.660 0.015 0.000 0.288 36 W C 2.036 178.610 176.519 0.090 0.000 1.218 36 W CA 1.064 58.477 57.345 0.113 0.000 1.245 36 W CB -0.773 28.814 29.460 0.211 0.000 1.126 36 W HN 0.252 nan 8.180 nan 0.000 0.545 37 Q N 0.159 119.427 119.800 -0.886 0.000 2.245 37 Q HA -0.149 4.201 4.340 0.016 0.000 0.201 37 Q C 2.300 178.041 176.000 -0.433 0.000 0.955 37 Q CA 1.583 56.823 55.803 -0.939 0.000 0.870 37 Q CB -0.695 27.326 28.738 -1.195 0.000 0.945 37 Q HN 0.319 nan 8.270 nan 0.000 0.461 38 H N -1.042 117.852 119.070 -0.294 0.000 2.321 38 H HA -0.103 4.462 4.556 0.016 0.000 0.300 38 H C 1.969 177.213 175.328 -0.141 0.000 1.087 38 H CA 1.809 57.736 56.048 -0.202 0.000 1.319 38 H CB 0.119 29.745 29.762 -0.226 0.000 1.379 38 H HN 0.176 nan 8.280 nan 0.000 0.501 39 V N 1.104 121.039 119.914 0.034 0.000 2.307 39 V HA -0.231 3.898 4.120 0.016 0.000 0.245 39 V C 2.859 178.975 176.094 0.036 0.000 1.045 39 V CA 1.482 63.803 62.300 0.035 0.000 1.024 39 V CB -0.972 30.898 31.823 0.078 0.000 0.651 39 V HN 0.454 nan 8.190 nan 0.000 0.449 40 A N 0.007 122.862 122.820 0.058 0.000 1.902 40 A HA -0.263 4.066 4.320 0.016 0.000 0.217 40 A C 1.986 179.569 177.584 -0.001 0.000 1.181 40 A CA 2.128 54.208 52.037 0.072 0.000 0.623 40 A CB -0.659 18.436 19.000 0.159 0.000 0.818 40 A HN 0.538 nan 8.150 nan 0.000 0.443 41 D N 0.002 120.362 120.400 -0.067 0.000 2.144 41 D HA -0.031 4.619 4.640 0.016 0.000 0.199 41 D C 2.225 178.503 176.300 -0.036 0.000 0.984 41 D CA 1.485 55.442 54.000 -0.072 0.000 0.834 41 D CB -0.445 40.275 40.800 -0.134 0.000 0.955 41 D HN 0.427 nan 8.370 nan 0.000 0.465 42 A N 0.624 123.428 122.820 -0.027 0.000 1.902 42 A HA -0.112 4.218 4.320 0.016 0.000 0.217 42 A C 2.378 179.961 177.584 -0.003 0.000 1.181 42 A CA 0.889 52.919 52.037 -0.012 0.000 0.623 42 A CB -0.757 18.233 19.000 -0.015 0.000 0.818 42 A HN 0.203 nan 8.150 nan 0.000 0.443 43 L N -1.266 119.959 121.223 0.003 0.000 2.046 43 L HA -0.171 4.178 4.340 0.016 0.000 0.208 43 L C 2.782 179.655 176.870 0.005 0.000 1.077 43 L CA 1.434 56.278 54.840 0.008 0.000 0.747 43 L CB -0.464 41.604 42.059 0.015 0.000 0.896 43 L HN 0.397 nan 8.230 nan 0.000 0.432 44 M N -1.133 118.470 119.600 0.004 0.000 2.374 44 M HA -0.131 4.359 4.480 0.016 0.000 0.264 44 M C 2.075 178.377 176.300 0.004 0.000 1.067 44 M CA 1.286 56.590 55.300 0.006 0.000 1.103 44 M CB -0.381 32.222 32.600 0.006 0.000 1.402 44 M HN 0.209 nan 8.290 nan 0.000 0.444 45 T N 0.150 114.704 114.554 -0.000 0.000 2.904 45 T HA -0.116 4.244 4.350 0.016 0.000 0.267 45 T C 1.704 176.407 174.700 0.006 0.000 1.059 45 T CA 1.131 63.232 62.100 0.001 0.000 1.137 45 T CB -0.026 68.842 68.868 -0.000 0.000 0.879 45 T HN 0.495 nan 8.240 nan 0.000 0.467 46 Q N -0.374 119.431 119.800 0.007 0.000 2.376 46 Q HA 0.311 4.660 4.340 0.016 0.000 0.206 46 Q C -0.021 175.981 176.000 0.005 0.000 0.921 46 Q CA 0.436 56.244 55.803 0.008 0.000 0.911 46 Q CB 0.510 29.255 28.738 0.012 0.000 1.032 46 Q HN 0.383 nan 8.270 nan 0.000 0.510 47 L N -0.535 120.692 121.223 0.007 0.000 2.408 47 L HA 0.328 4.678 4.340 0.016 0.000 0.268 47 L C 0.479 177.363 176.870 0.024 0.000 0.986 47 L CA -0.424 54.422 54.840 0.010 0.000 0.820 47 L CB 2.181 44.241 42.059 0.001 0.000 1.303 47 L HN -0.105 nan 8.230 nan 0.000 0.411 48 S N -0.441 115.282 115.700 0.038 0.000 2.368 48 S HA -0.138 4.342 4.470 0.016 0.000 0.224 48 S C 0.308 174.971 174.600 0.106 0.000 1.029 48 S CA 1.199 59.434 58.200 0.059 0.000 0.988 48 S CB -0.200 63.033 63.200 0.054 0.000 0.838 48 S HN 0.642 nan 8.310 nan 0.000 0.462 49 H N 0.495 119.564 119.070 -0.001 0.000 2.587 49 H HA 0.626 5.192 4.556 0.017 0.000 0.325 49 H C -1.399 173.936 175.328 0.013 0.000 1.012 49 H CA -0.536 55.517 56.048 0.008 0.000 1.213 49 H CB 0.717 30.479 29.762 -0.001 0.000 1.431 49 H HN -0.110 nan 8.280 nan 0.000 0.492 50 V N 6.861 126.611 119.914 -0.273 0.000 2.638 50 V HA 0.467 4.597 4.120 0.016 0.000 0.306 50 V C -0.470 175.485 176.094 -0.231 0.000 1.052 50 V CA -0.606 61.570 62.300 -0.207 0.000 0.885 50 V CB 1.651 33.441 31.823 -0.055 0.000 0.999 50 V HN 0.755 nan 8.190 nan 0.000 0.424 51 V N 2.811 122.615 119.914 -0.184 0.000 3.126 51 V HA 0.890 5.019 4.120 0.016 0.000 0.314 51 V C -0.827 175.238 176.094 -0.048 0.000 1.138 51 V CA -0.860 61.372 62.300 -0.113 0.000 1.034 51 V CB 2.298 34.056 31.823 -0.107 0.000 1.075 51 V HN 0.490 nan 8.190 nan 0.000 0.442 52 V N 2.243 122.119 119.914 -0.062 0.000 2.487 52 V HA 0.450 4.580 4.120 0.016 0.000 0.298 52 V C -0.078 175.926 176.094 -0.151 0.000 1.028 52 V CA -0.493 61.723 62.300 -0.139 0.000 0.860 52 V CB 1.408 33.063 31.823 -0.280 0.000 0.991 52 V HN 1.040 nan 8.190 nan 0.000 0.427 53 N N 3.425 122.044 118.700 -0.136 0.000 2.420 53 N HA 0.608 5.358 4.740 0.016 0.000 0.249 53 N C -0.593 174.786 175.510 -0.220 0.000 1.033 53 N CA -0.042 52.938 53.050 -0.117 0.000 0.944 53 N CB 1.089 39.550 38.487 -0.043 0.000 1.113 53 N HN 0.882 nan 8.380 nan 0.000 0.502 54 A N 3.677 126.371 122.820 -0.211 0.000 2.515 54 A HA 0.413 4.743 4.320 0.016 0.000 0.298 54 A C -0.410 177.110 177.584 -0.106 0.000 1.059 54 A CA -0.759 51.142 52.037 -0.227 0.000 0.698 54 A CB 1.376 20.151 19.000 -0.375 0.000 1.289 54 A HN 0.806 nan 8.150 nan 0.000 0.404 55 N N 0.305 118.953 118.700 -0.088 0.000 2.143 55 N HA 0.130 4.880 4.740 0.016 0.000 0.222 55 N C -0.288 175.163 175.510 -0.099 0.000 1.264 55 N CA 0.179 53.182 53.050 -0.078 0.000 0.897 55 N CB 0.913 39.353 38.487 -0.077 0.000 1.092 55 N HN 0.818 nan 8.380 nan 0.000 0.516 56 R N -0.915 119.510 120.500 -0.124 0.000 2.764 56 R HA 0.367 4.716 4.340 0.016 0.000 0.270 56 R C -0.729 175.442 176.300 -0.214 0.000 1.014 56 R CA -0.515 55.420 56.100 -0.274 0.000 0.904 56 R CB 0.629 30.622 30.300 -0.513 0.000 1.236 56 R HN -0.025 nan 8.270 nan 0.000 0.466 57 H N -0.117 118.952 119.070 -0.003 0.000 2.776 57 H HA -0.158 4.408 4.556 0.016 0.000 0.300 57 H C 0.345 175.621 175.328 -0.086 0.000 1.161 57 H CA 1.131 57.123 56.048 -0.093 0.000 1.147 57 H CB -1.730 27.896 29.762 -0.227 0.000 1.366 57 H HN 0.702 nan 8.280 nan 0.000 0.397 58 Q N 0.544 120.392 119.800 0.080 0.000 2.135 58 Q HA -0.137 4.212 4.340 0.016 0.000 0.204 58 Q C 2.369 178.402 176.000 0.054 0.000 0.981 58 Q CA 1.824 57.693 55.803 0.109 0.000 0.856 58 Q CB -0.028 28.739 28.738 0.049 0.000 0.902 58 Q HN 0.735 nan 8.270 nan 0.000 0.425 59 E N 0.061 120.268 120.200 0.012 0.000 2.153 59 E HA -0.201 4.158 4.350 0.016 0.000 0.194 59 E C 1.507 178.084 176.600 -0.038 0.000 0.988 59 E CA 0.846 57.245 56.400 -0.002 0.000 0.811 59 E CB 0.104 29.803 29.700 -0.001 0.000 0.746 59 E HN 0.273 nan 8.360 nan 0.000 0.466 60 I N 0.517 121.005 120.570 -0.136 0.000 2.202 60 I HA -0.253 3.927 4.170 0.016 0.000 0.242 60 I C 2.068 178.049 176.117 -0.226 0.000 1.091 60 I CA 1.386 62.556 61.300 -0.216 0.000 1.368 60 I CB -1.547 36.209 38.000 -0.407 0.000 1.058 60 I HN 0.227 nan 8.210 nan 0.000 0.410 61 Y N 0.814 120.986 120.300 -0.213 0.000 2.181 61 Y HA -0.239 4.321 4.550 0.017 0.000 0.288 61 Y C 2.865 178.719 175.900 -0.076 0.000 1.146 61 Y CA 1.429 59.297 58.100 -0.387 0.000 1.164 61 Y CB -0.567 37.574 38.460 -0.532 0.000 0.982 61 Y HN 0.234 nan 8.280 nan 0.000 0.515 62 Q N 0.416 120.276 119.800 0.101 0.000 2.170 62 Q HA -0.187 4.163 4.340 0.016 0.000 0.203 62 Q C 2.308 178.365 176.000 0.095 0.000 0.976 62 Q CA 1.208 57.065 55.803 0.090 0.000 0.858 62 Q CB -0.243 28.531 28.738 0.061 0.000 0.907 62 Q HN 0.504 nan 8.270 nan 0.000 0.433 63 A N -0.385 122.486 122.820 0.085 0.000 2.125 63 A HA -0.077 4.252 4.320 0.016 0.000 0.219 63 A C 2.005 179.657 177.584 0.114 0.000 1.156 63 A CA 1.326 53.413 52.037 0.083 0.000 0.671 63 A CB -0.225 18.810 19.000 0.059 0.000 0.794 63 A HN 0.294 nan 8.150 nan 0.000 0.459 64 S N -1.614 114.200 115.700 0.190 0.000 2.603 64 S HA 0.336 4.816 4.470 0.016 0.000 0.220 64 S C 1.327 176.012 174.600 0.143 0.000 0.967 64 S CA 0.862 59.179 58.200 0.196 0.000 0.920 64 S CB -0.115 63.317 63.200 0.387 0.000 0.773 64 S HN 1.553 nan 8.310 nan 0.000 0.529 65 G N 0.894 109.767 108.800 0.122 0.000 2.131 65 G HA2 -0.185 3.784 3.960 0.016 0.000 0.223 65 G HA3 -0.185 3.784 3.960 0.016 0.000 0.223 65 G C -0.196 174.764 174.900 0.099 0.000 0.990 65 G CA -0.318 44.838 45.100 0.094 0.000 0.671 65 G HN 0.430 nan 8.290 nan 0.000 0.521 66 L N 0.330 121.625 121.223 0.120 0.000 2.329 66 L HA 0.532 4.882 4.340 0.016 0.000 0.279 66 L C 0.734 177.647 176.870 0.071 0.000 1.014 66 L CA -1.063 53.836 54.840 0.098 0.000 0.814 66 L CB 1.816 43.959 42.059 0.141 0.000 1.257 66 L HN 0.149 nan 8.230 nan 0.000 0.424 67 K N 2.126 122.555 120.400 0.047 0.000 2.412 67 K HA 0.322 4.652 4.320 0.016 0.000 0.281 67 K C -0.995 175.615 176.600 0.017 0.000 1.027 67 K CA -0.375 55.938 56.287 0.043 0.000 0.989 67 K CB 0.946 33.484 32.500 0.062 0.000 0.935 67 K HN 0.359 nan 8.250 nan 0.000 0.475 68 V N 6.592 126.516 119.914 0.017 0.000 2.394 68 V HA 0.337 4.467 4.120 0.016 0.000 0.282 68 V C -0.015 176.073 176.094 -0.010 0.000 1.031 68 V CA -0.719 61.575 62.300 -0.011 0.000 0.881 68 V CB 1.239 33.065 31.823 0.005 0.000 0.982 68 V HN 0.668 nan 8.190 nan 0.000 0.451 69 I N 4.535 125.089 120.570 -0.028 0.000 2.362 69 I HA 0.389 4.569 4.170 0.016 0.000 0.289 69 I C 0.306 176.400 176.117 -0.038 0.000 0.994 69 I CA -0.242 61.047 61.300 -0.019 0.000 1.158 69 I CB 1.401 39.399 38.000 -0.004 0.000 1.315 69 I HN 0.627 nan 8.210 nan 0.000 0.451 70 E N 4.348 124.529 120.200 -0.032 0.000 2.283 70 E HA 0.233 4.592 4.350 0.016 0.000 0.271 70 E C -1.019 175.554 176.600 -0.044 0.000 1.031 70 E CA -0.929 55.445 56.400 -0.043 0.000 0.868 70 E CB 1.036 30.714 29.700 -0.037 0.000 1.094 70 E HN 0.397 nan 8.360 nan 0.000 0.401 71 D N 1.117 121.486 120.400 -0.052 0.000 2.400 71 D HA -0.034 4.615 4.640 0.016 0.000 0.238 71 D C 0.189 176.455 176.300 -0.056 0.000 1.157 71 D CA 0.208 54.176 54.000 -0.053 0.000 0.889 71 D CB 0.680 41.445 40.800 -0.058 0.000 1.199 71 D HN 0.272 nan 8.370 nan 0.000 0.436 72 S N 1.173 116.840 115.700 -0.054 0.000 2.560 72 S HA -0.053 4.426 4.470 0.016 0.000 0.276 72 S C 1.244 175.775 174.600 -0.114 0.000 1.350 72 S CA -0.282 57.875 58.200 -0.072 0.000 1.024 72 S CB 0.281 63.442 63.200 -0.064 0.000 0.864 72 S HN 0.429 nan 8.310 nan 0.000 0.536 73 L N 2.988 124.141 121.223 -0.117 0.000 2.599 73 L HA 0.125 4.475 4.340 0.016 0.000 0.230 73 L C 2.548 179.295 176.870 -0.205 0.000 1.141 73 L CA 0.574 55.336 54.840 -0.130 0.000 0.877 73 L CB -0.827 41.176 42.059 -0.094 0.000 1.009 73 L HN 0.886 nan 8.230 nan 0.000 0.447 74 A N -0.488 122.144 122.820 -0.313 0.000 2.067 74 A HA -0.223 4.106 4.320 0.016 0.000 0.219 74 A C 1.248 178.473 177.584 -0.599 0.000 1.158 74 A CA 1.248 52.945 52.037 -0.567 0.000 0.661 74 A CB -0.157 18.225 19.000 -1.030 0.000 0.801 74 A HN 0.542 nan 8.150 nan 0.000 0.452 75 D N -3.124 117.033 120.400 -0.405 0.000 2.873 75 D HA -0.163 4.486 4.640 0.016 0.000 0.228 75 D C -0.583 175.603 176.300 -0.190 0.000 1.122 75 D CA 0.448 54.305 54.000 -0.239 0.000 0.758 75 D CB -2.070 38.622 40.800 -0.180 0.000 1.094 75 D HN 0.591 nan 8.370 nan 0.000 0.434 76 Y N 0.054 120.315 120.300 -0.064 0.000 2.357 76 Y HA 0.386 4.945 4.550 0.016 0.000 0.340 76 Y C -1.053 174.803 175.900 -0.073 0.000 1.260 76 Y CA -1.298 56.759 58.100 -0.072 0.000 1.425 76 Y CB 0.406 38.817 38.460 -0.081 0.000 1.326 76 Y HN 0.015 nan 8.280 nan 0.000 0.580 77 P HA 0.326 nan 4.420 nan 0.000 0.286 77 P C 0.022 177.316 177.300 -0.009 0.000 1.261 77 P CA 0.073 63.188 63.100 0.024 0.000 0.821 77 P CB 1.580 33.284 31.700 0.006 0.000 1.013 78 G N 3.953 112.737 108.800 -0.027 0.000 2.750 78 G HA2 -0.177 3.792 3.960 0.016 0.000 0.228 78 G HA3 -0.177 3.792 3.960 0.016 0.000 0.228 78 G C -1.906 172.948 174.900 -0.076 0.000 1.367 78 G CA -0.231 44.840 45.100 -0.048 0.000 0.871 78 G HN 0.375 nan 8.290 nan 0.000 0.560 79 P HA -0.019 nan 4.420 nan 0.000 0.218 79 P C 2.260 179.435 177.300 -0.209 0.000 1.148 79 P CA 1.347 64.364 63.100 -0.140 0.000 0.822 79 P CB -0.028 31.594 31.700 -0.130 0.000 0.784 80 L N -0.835 120.268 121.223 -0.199 0.000 2.131 80 L HA -0.152 4.198 4.340 0.016 0.000 0.210 80 L C 2.574 179.301 176.870 -0.238 0.000 1.092 80 L CA 1.407 56.082 54.840 -0.276 0.000 0.759 80 L CB -1.129 40.763 42.059 -0.278 0.000 0.903 80 L HN -0.036 nan 8.230 nan 0.000 0.435 81 A N 0.403 123.141 122.820 -0.137 0.000 1.908 81 A HA -0.144 4.186 4.320 0.016 0.000 0.218 81 A C 2.405 179.936 177.584 -0.087 0.000 1.181 81 A CA 1.830 53.835 52.037 -0.053 0.000 0.627 81 A CB -1.161 17.852 19.000 0.022 0.000 0.818 81 A HN 0.441 nan 8.150 nan 0.000 0.445 82 G N -0.719 108.003 108.800 -0.130 0.000 2.404 82 G HA2 -0.180 3.790 3.960 0.016 0.000 0.215 82 G HA3 -0.180 3.790 3.960 0.016 0.000 0.215 82 G C 1.654 176.447 174.900 -0.178 0.000 1.174 82 G CA 1.105 46.129 45.100 -0.126 0.000 0.780 82 G HN 0.465 nan 8.290 nan 0.000 0.537 83 M N -0.310 119.069 119.600 -0.368 0.000 2.080 83 M HA -0.035 4.455 4.480 0.016 0.000 0.260 83 M C 2.459 178.612 176.300 -0.245 0.000 1.068 83 M CA 1.133 56.099 55.300 -0.558 0.000 1.109 83 M CB -0.422 31.641 32.600 -0.895 0.000 1.342 83 M HN 0.265 nan 8.290 nan 0.000 0.405 84 L N -0.009 121.085 121.223 -0.214 0.000 2.056 84 L HA -0.102 4.248 4.340 0.016 0.000 0.207 84 L C 2.407 179.223 176.870 -0.090 0.000 1.078 84 L CA 1.842 56.597 54.840 -0.141 0.000 0.749 84 L CB -0.681 41.306 42.059 -0.119 0.000 0.901 84 L HN 0.143 nan 8.230 nan 0.000 0.433 85 S N -1.125 114.534 115.700 -0.069 0.000 2.370 85 S HA -0.162 4.317 4.470 0.016 0.000 0.226 85 S C 1.964 176.530 174.600 -0.058 0.000 1.033 85 S CA 1.438 59.611 58.200 -0.047 0.000 1.011 85 S CB -0.440 62.736 63.200 -0.040 0.000 0.852 85 S HN 0.352 nan 8.310 nan 0.000 0.457 86 V N 2.037 121.906 119.914 -0.074 0.000 2.358 86 V HA -0.136 3.994 4.120 0.016 0.000 0.246 86 V C 2.209 178.149 176.094 -0.256 0.000 1.047 86 V CA 1.569 63.807 62.300 -0.103 0.000 1.035 86 V CB -0.584 31.222 31.823 -0.029 0.000 0.658 86 V HN 0.489 nan 8.190 nan 0.000 0.452 87 M N -0.829 118.567 119.600 -0.340 0.000 2.213 87 M HA -0.220 4.270 4.480 0.016 0.000 0.263 87 M C 2.232 178.478 176.300 -0.089 0.000 1.062 87 M CA 1.683 56.781 55.300 -0.337 0.000 1.105 87 M CB -0.411 32.048 32.600 -0.235 0.000 1.385 87 M HN 0.380 nan 8.290 nan 0.000 0.417 88 Q N -0.134 119.630 119.800 -0.060 0.000 2.297 88 Q HA -0.125 4.225 4.340 0.016 0.000 0.204 88 Q C 1.329 177.334 176.000 0.009 0.000 0.962 88 Q CA 0.902 56.698 55.803 -0.012 0.000 0.879 88 Q CB 0.143 28.875 28.738 -0.010 0.000 0.947 88 Q HN 0.629 nan 8.270 nan 0.000 0.462 89 Q N -0.658 119.147 119.800 0.009 0.000 2.217 89 Q HA 0.133 4.483 4.340 0.016 0.000 0.217 89 Q C -0.332 175.718 176.000 0.083 0.000 0.844 89 Q CA 0.090 55.915 55.803 0.037 0.000 0.957 89 Q CB 1.138 29.890 28.738 0.023 0.000 1.127 89 Q HN 0.073 nan 8.270 nan 0.000 0.503 90 E N -0.193 120.082 120.200 0.125 0.000 2.266 90 E HA 0.398 4.758 4.350 0.016 0.000 0.268 90 E C -0.475 176.292 176.600 0.278 0.000 0.879 90 E CA -0.359 56.188 56.400 0.244 0.000 0.762 90 E CB 1.910 31.864 29.700 0.423 0.000 1.199 90 E HN 0.067 nan 8.360 nan 0.000 0.422 91 A N 2.464 125.405 122.820 0.201 0.000 2.178 91 A HA 0.193 4.523 4.320 0.016 0.000 0.211 91 A C 1.139 178.793 177.584 0.116 0.000 1.157 91 A CA 0.743 52.861 52.037 0.135 0.000 0.780 91 A CB -0.199 18.838 19.000 0.062 0.000 0.828 91 A HN 0.519 nan 8.150 nan 0.000 0.476 92 G N -0.743 108.108 108.800 0.084 0.000 2.732 92 G HA2 0.198 4.168 3.960 0.016 0.000 0.244 92 G HA3 0.198 4.168 3.960 0.016 0.000 0.244 92 G C 0.559 175.380 174.900 -0.133 0.000 1.226 92 G CA 0.388 45.408 45.100 -0.133 0.000 0.860 92 G HN 0.482 nan 8.290 nan 0.000 0.583 93 E N -0.487 119.615 120.200 -0.164 0.000 2.086 93 E HA 0.013 4.373 4.350 0.016 0.000 0.190 93 E C -0.207 176.159 176.600 -0.391 0.000 0.975 93 E CA 0.158 56.428 56.400 -0.217 0.000 0.813 93 E CB 0.191 29.770 29.700 -0.201 0.000 0.768 93 E HN 0.509 nan 8.360 nan 0.000 0.457 94 W N -0.627 120.488 121.300 -0.310 0.000 2.666 94 W HA 0.500 5.161 4.660 0.002 0.000 0.334 94 W C -1.147 174.965 176.519 -0.679 0.000 1.051 94 W CA -0.767 56.421 57.345 -0.260 0.000 1.224 94 W CB 1.123 30.500 29.460 -0.140 0.000 1.405 94 W HN -0.144 nan 8.180 nan 0.000 0.513 95 F N 3.348 123.404 119.950 0.176 0.000 2.556 95 F HA 0.463 5.002 4.527 0.021 0.000 0.314 95 F C -0.659 175.025 175.800 -0.193 0.000 1.106 95 F CA -1.133 56.767 58.000 -0.167 0.000 0.911 95 F CB 1.452 40.162 39.000 -0.484 0.000 1.190 95 F HN -0.075 nan 8.300 nan 0.000 0.448 96 L N 4.719 125.876 121.223 -0.110 0.000 2.295 96 L HA 0.586 4.935 4.340 0.016 0.000 0.281 96 L C -1.490 175.317 176.870 -0.104 0.000 1.018 96 L CA -0.545 54.276 54.840 -0.031 0.000 0.841 96 L CB -0.117 41.949 42.059 0.012 0.000 1.218 96 L HN 0.381 nan 8.230 nan 0.000 0.424 97 F N 4.077 124.121 119.950 0.156 0.000 2.379 97 F HA 0.616 5.153 4.527 0.017 0.000 0.332 97 F C 0.449 176.298 175.800 0.081 0.000 1.096 97 F CA -0.176 57.888 58.000 0.107 0.000 1.105 97 F CB 1.515 40.568 39.000 0.087 0.000 1.189 97 F HN 0.522 nan 8.300 nan 0.000 0.515 98 C N 5.281 124.732 119.300 0.252 0.000 2.811 98 C HA 0.506 4.976 4.460 0.016 0.000 0.352 98 C C -2.593 172.475 174.990 0.130 0.000 1.098 98 C CA -1.838 57.277 59.018 0.160 0.000 1.295 98 C CB 1.539 29.343 27.740 0.106 0.000 1.758 98 C HN 0.558 nan 8.230 nan 0.000 0.488 99 P HA 0.140 nan 4.420 nan 0.000 0.270 99 P C 0.908 178.257 177.300 0.081 0.000 1.223 99 P CA 0.091 63.239 63.100 0.079 0.000 0.785 99 P CB 0.290 32.033 31.700 0.071 0.000 0.923 100 C N -0.449 118.904 119.300 0.088 0.000 2.491 100 C HA 0.031 4.501 4.460 0.016 0.000 0.277 100 C C 1.075 176.134 174.990 0.113 0.000 1.455 100 C CA 0.537 59.640 59.018 0.141 0.000 1.758 100 C CB -1.929 25.918 27.740 0.179 0.000 1.745 100 C HN 0.564 nan 8.230 nan 0.000 0.558 101 D N 0.474 120.911 120.400 0.060 0.000 2.538 101 D HA 0.078 4.727 4.640 0.016 0.000 0.231 101 D C 0.372 176.639 176.300 -0.055 0.000 1.229 101 D CA 0.146 54.154 54.000 0.012 0.000 0.828 101 D CB -0.735 40.086 40.800 0.034 0.000 1.035 101 D HN 0.577 nan 8.370 nan 0.000 0.495 102 T N -1.361 113.152 114.554 -0.069 0.000 3.390 102 T HA 0.326 4.686 4.350 0.016 0.000 0.351 102 T C -1.850 172.706 174.700 -0.240 0.000 1.759 102 T CA -1.386 60.632 62.100 -0.137 0.000 1.561 102 T CB 1.559 70.397 68.868 -0.051 0.000 1.011 102 T HN -0.184 nan 8.240 nan 0.000 0.689 103 P HA -0.047 nan 4.420 nan 0.000 0.226 103 P C 0.304 177.291 177.300 -0.522 0.000 1.153 103 P CA 0.606 63.397 63.100 -0.515 0.000 0.777 103 P CB -0.159 30.976 31.700 -0.941 0.000 0.794 104 Y N 0.572 120.706 120.300 -0.276 0.000 2.532 104 Y HA 0.218 4.777 4.550 0.016 0.000 0.283 104 Y C 1.508 177.197 175.900 -0.351 0.000 1.181 104 Y CA -1.196 56.734 58.100 -0.283 0.000 1.256 104 Y CB -0.597 37.657 38.460 -0.345 0.000 1.112 104 Y HN -0.108 nan 8.280 nan 0.000 0.521 105 I N 0.791 121.204 120.570 -0.262 0.000 2.845 105 I HA 0.083 4.263 4.170 0.016 0.000 0.296 105 I C -2.250 173.734 176.117 -0.221 0.000 1.216 105 I CA -1.858 59.212 61.300 -0.383 0.000 1.438 105 I CB 0.055 37.917 38.000 -0.230 0.000 1.342 105 I HN -0.106 nan 8.210 nan 0.000 0.577 106 P HA 0.251 nan 4.420 nan 0.000 0.276 106 P C -2.234 175.094 177.300 0.046 0.000 1.252 106 P CA -1.699 61.394 63.100 -0.012 0.000 0.802 106 P CB 0.287 32.088 31.700 0.168 0.000 1.035 107 P HA -0.065 nan 4.420 nan 0.000 0.233 107 P C 0.289 177.642 177.300 0.088 0.000 1.167 107 P CA 1.191 64.330 63.100 0.065 0.000 0.770 107 P CB -0.024 31.708 31.700 0.054 0.000 0.837 108 D N -1.417 119.073 120.400 0.150 0.000 2.538 108 D HA 0.013 4.662 4.640 0.016 0.000 0.231 108 D C 1.477 177.908 176.300 0.218 0.000 1.229 108 D CA -0.542 53.557 54.000 0.165 0.000 0.828 108 D CB -0.698 40.221 40.800 0.198 0.000 1.035 108 D HN -0.044 nan 8.370 nan 0.000 0.495 109 L N 1.598 122.933 121.223 0.187 0.000 1.970 109 L HA -0.076 4.273 4.340 0.016 0.000 0.212 109 L C 2.289 179.267 176.870 0.179 0.000 1.071 109 L CA 2.457 57.411 54.840 0.191 0.000 0.751 109 L CB -0.883 41.209 42.059 0.054 0.000 0.889 109 L HN 0.123 nan 8.230 nan 0.000 0.432 110 A N -0.679 122.197 122.820 0.093 0.000 1.877 110 A HA -0.092 4.238 4.320 0.016 0.000 0.216 110 A C 2.433 180.040 177.584 0.038 0.000 1.186 110 A CA 2.016 54.081 52.037 0.046 0.000 0.620 110 A CB -1.283 17.722 19.000 0.008 0.000 0.822 110 A HN 0.622 nan 8.150 nan 0.000 0.443 111 A N -0.307 122.543 122.820 0.049 0.000 1.902 111 A HA -0.167 4.163 4.320 0.016 0.000 0.217 111 A C 2.263 179.884 177.584 0.060 0.000 1.181 111 A CA 1.874 53.928 52.037 0.028 0.000 0.623 111 A CB -0.468 18.544 19.000 0.020 0.000 0.818 111 A HN 0.574 nan 8.150 nan 0.000 0.443 112 R N -0.459 120.105 120.500 0.107 0.000 2.073 112 R HA 0.028 4.378 4.340 0.016 0.000 0.229 112 R C 1.972 178.332 176.300 0.099 0.000 1.120 112 R CA 1.221 57.362 56.100 0.068 0.000 0.967 112 R CB -0.389 29.864 30.300 -0.079 0.000 0.862 112 R HN 0.487 nan 8.270 nan 0.000 0.436 113 L N 0.798 122.135 121.223 0.189 0.000 2.017 113 L HA -0.200 4.150 4.340 0.016 0.000 0.208 113 L C 2.294 179.165 176.870 0.001 0.000 1.073 113 L CA 1.666 56.580 54.840 0.123 0.000 0.745 113 L CB -0.599 41.540 42.059 0.132 0.000 0.894 113 L HN 0.324 nan 8.230 nan 0.000 0.432 114 N N -0.428 118.247 118.700 -0.042 0.000 2.069 114 N HA -0.281 4.469 4.740 0.016 0.000 0.191 114 N C 1.961 177.434 175.510 -0.062 0.000 1.031 114 N CA 1.574 54.536 53.050 -0.146 0.000 0.852 114 N CB -0.115 38.252 38.487 -0.200 0.000 1.018 114 N HN 0.334 nan 8.380 nan 0.000 0.423 115 H N -0.443 118.576 119.070 -0.084 0.000 2.421 115 H HA 0.106 4.670 4.556 0.013 0.000 0.298 115 H C 0.959 176.262 175.328 -0.041 0.000 1.087 115 H CA 1.383 57.393 56.048 -0.062 0.000 1.330 115 H CB 0.092 29.821 29.762 -0.054 0.000 1.388 115 H HN 0.236 nan 8.280 nan 0.000 0.526 116 Q N 0.078 119.814 119.800 -0.106 0.000 2.280 116 Q HA 0.096 4.446 4.340 0.016 0.000 0.202 116 Q C 1.689 177.701 176.000 0.020 0.000 0.903 116 Q CA 0.027 55.767 55.803 -0.106 0.000 0.948 116 Q CB 0.263 28.984 28.738 -0.029 0.000 1.058 116 Q HN 0.538 nan 8.270 nan 0.000 0.493 117 R N 1.180 121.663 120.500 -0.027 0.000 2.096 117 R HA -0.057 4.293 4.340 0.016 0.000 0.235 117 R C 0.288 176.689 176.300 0.168 0.000 1.127 117 R CA 0.588 56.708 56.100 0.032 0.000 0.968 117 R CB 0.009 30.302 30.300 -0.010 0.000 0.861 117 R HN 0.146 nan 8.270 nan 0.000 0.440 118 K N 0.918 121.346 120.400 0.046 0.000 3.148 118 K HA -0.220 4.110 4.320 0.016 0.000 0.267 118 K C -0.774 175.865 176.600 0.065 0.000 0.996 118 K CA 0.774 57.071 56.287 0.018 0.000 0.737 118 K CB -1.212 31.265 32.500 -0.038 0.000 1.308 118 K HN 0.364 nan 8.250 nan 0.000 0.470 119 D N -3.450 116.996 120.400 0.077 0.000 3.046 119 D HA -0.217 4.432 4.640 0.016 0.000 0.210 119 D C 0.290 176.673 176.300 0.138 0.000 1.124 119 D CA 1.745 55.807 54.000 0.105 0.000 0.986 119 D CB -1.144 39.697 40.800 0.068 0.000 1.118 119 D HN 0.683 nan 8.370 nan 0.000 0.416 120 A N 0.739 123.656 122.820 0.161 0.000 2.386 120 A HA 0.441 4.770 4.320 0.016 0.000 0.248 120 A C -0.866 176.840 177.584 0.202 0.000 1.082 120 A CA -0.549 51.583 52.037 0.157 0.000 0.789 120 A CB 0.571 19.670 19.000 0.165 0.000 1.025 120 A HN -0.048 nan 8.150 nan 0.000 0.490 121 P HA 0.116 nan 4.420 nan 0.000 0.245 121 P C -0.067 177.358 177.300 0.209 0.000 1.206 121 P CA 0.629 63.816 63.100 0.144 0.000 0.781 121 P CB 0.174 31.895 31.700 0.034 0.000 0.994 122 V N 0.175 120.205 119.914 0.193 0.000 2.891 122 V HA 0.544 4.674 4.120 0.016 0.000 0.304 122 V C -1.491 174.673 176.094 0.118 0.000 1.171 122 V CA -0.971 61.465 62.300 0.227 0.000 0.943 122 V CB 2.494 34.452 31.823 0.225 0.000 1.037 122 V HN -0.109 nan 8.190 nan 0.000 0.427 123 V N 3.380 123.365 119.914 0.119 0.000 3.007 123 V HA 0.947 5.077 4.120 0.016 0.000 0.311 123 V C -0.993 175.177 176.094 0.127 0.000 1.120 123 V CA -0.609 61.619 62.300 -0.120 0.000 0.980 123 V CB 1.444 33.071 31.823 -0.326 0.000 1.033 123 V HN 1.568 nan 8.190 nan 0.000 0.429 124 W N 1.088 122.375 121.300 -0.020 0.000 3.032 124 W HA 0.896 5.565 4.660 0.016 0.000 0.341 124 W C -1.634 174.897 176.519 0.019 0.000 1.202 124 W CA -1.430 55.926 57.345 0.018 0.000 1.132 124 W CB 1.063 30.540 29.460 0.028 0.000 1.465 124 W HN 0.492 nan 8.180 nan 0.000 0.576 125 V N 3.042 123.031 119.914 0.124 0.000 2.530 125 V HA 0.139 4.268 4.120 0.016 0.000 0.282 125 V C -0.156 175.986 176.094 0.080 0.000 1.048 125 V CA -0.190 62.041 62.300 -0.115 0.000 0.997 125 V CB 0.385 31.788 31.823 -0.699 0.000 0.987 125 V HN 0.642 nan 8.190 nan 0.000 0.477 126 H N 4.700 123.762 119.070 -0.014 0.000 2.511 126 H HA 0.279 4.844 4.556 0.016 0.000 0.328 126 H C -0.060 175.292 175.328 0.039 0.000 1.044 126 H CA -0.759 55.334 56.048 0.076 0.000 1.212 126 H CB 1.832 31.637 29.762 0.071 0.000 1.428 126 H HN 0.857 nan 8.280 nan 0.000 0.483 127 D N 2.640 122.970 120.400 -0.117 0.000 2.328 127 D HA 0.124 4.773 4.640 0.016 0.000 0.221 127 D C 1.467 177.877 176.300 0.183 0.000 1.072 127 D CA 0.596 54.616 54.000 0.033 0.000 0.850 127 D CB 0.325 41.168 40.800 0.072 0.000 0.922 127 D HN 0.876 nan 8.370 nan 0.000 0.516 128 G N 0.606 109.587 108.800 0.303 0.000 2.345 128 G HA2 -0.324 3.646 3.960 0.016 0.000 0.218 128 G HA3 -0.324 3.646 3.960 0.016 0.000 0.218 128 G C 1.038 176.112 174.900 0.289 0.000 1.058 128 G CA 0.224 45.517 45.100 0.323 0.000 0.632 128 G HN 0.452 nan 8.290 nan 0.000 0.508 129 E N 0.043 120.299 120.200 0.092 0.000 2.364 129 E HA 0.284 4.644 4.350 0.016 0.000 0.203 129 E C 1.136 177.695 176.600 -0.069 0.000 0.888 129 E CA 0.537 56.981 56.400 0.073 0.000 0.989 129 E CB 0.436 30.178 29.700 0.071 0.000 0.985 129 E HN 0.768 nan 8.360 nan 0.000 0.499 130 R N 0.465 120.743 120.500 -0.369 0.000 2.734 130 R HA 0.361 4.711 4.340 0.016 0.000 0.271 130 R C -1.507 174.443 176.300 -0.583 0.000 1.021 130 R CA -0.874 54.993 56.100 -0.387 0.000 0.893 130 R CB 0.977 31.142 30.300 -0.225 0.000 1.244 130 R HN -0.245 nan 8.270 nan 0.000 0.464 131 D N 1.189 121.458 120.400 -0.219 0.000 2.341 131 D HA 0.161 4.811 4.640 0.016 0.000 0.245 131 D C -0.402 175.801 176.300 -0.162 0.000 1.106 131 D CA 0.220 54.248 54.000 0.047 0.000 0.905 131 D CB 0.832 41.771 40.800 0.233 0.000 1.202 131 D HN 0.431 nan 8.370 nan 0.000 0.426 132 H N 1.536 120.644 119.070 0.064 0.000 2.423 132 H HA 0.164 4.729 4.556 0.016 0.000 0.237 132 H C -1.684 173.671 175.328 0.044 0.000 1.391 132 H CA -1.460 54.591 56.048 0.004 0.000 1.453 132 H CB 1.488 31.218 29.762 -0.054 0.000 1.484 132 H HN 0.193 nan 8.280 nan 0.000 0.505 133 P HA -0.101 nan 4.420 nan 0.000 0.226 133 P C 1.508 178.769 177.300 -0.064 0.000 1.153 133 P CA 1.013 63.937 63.100 -0.294 0.000 0.777 133 P CB 0.006 31.381 31.700 -0.541 0.000 0.794 134 T N -3.739 110.816 114.554 0.003 0.000 3.129 134 T HA 0.175 4.534 4.350 0.016 0.000 0.251 134 T C 0.842 175.620 174.700 0.131 0.000 1.117 134 T CA -0.017 62.102 62.100 0.032 0.000 1.034 134 T CB -0.722 68.145 68.868 -0.000 0.000 0.968 134 T HN 0.019 nan 8.240 nan 0.000 0.526 135 I N 2.527 123.197 120.570 0.167 0.000 2.276 135 I HA 0.607 4.786 4.170 0.016 0.000 0.290 135 I C 0.161 176.405 176.117 0.211 0.000 1.109 135 I CA -0.682 60.718 61.300 0.167 0.000 1.229 135 I CB 0.220 38.272 38.000 0.087 0.000 1.452 135 I HN 0.254 nan 8.210 nan 0.000 0.497 136 A N 5.960 128.948 122.820 0.281 0.000 2.515 136 A HA 0.775 5.105 4.320 0.016 0.000 0.298 136 A C -1.468 176.332 177.584 0.360 0.000 1.059 136 A CA -0.549 51.689 52.037 0.335 0.000 0.698 136 A CB 1.939 21.154 19.000 0.360 0.000 1.289 136 A HN 0.498 nan 8.150 nan 0.000 0.404 137 L N 2.519 123.926 121.223 0.307 0.000 2.280 137 L HA 0.744 5.094 4.340 0.016 0.000 0.287 137 L C -1.210 175.938 176.870 0.463 0.000 1.023 137 L CA -0.190 54.840 54.840 0.317 0.000 0.819 137 L CB 1.352 43.512 42.059 0.168 0.000 1.212 137 L HN 0.435 nan 8.230 nan 0.000 0.420 138 V N 5.266 125.522 119.914 0.570 0.000 2.577 138 V HA 0.451 4.581 4.120 0.016 0.000 0.303 138 V C -0.267 176.047 176.094 0.367 0.000 1.042 138 V CA -0.859 61.748 62.300 0.511 0.000 0.872 138 V CB 1.768 33.933 31.823 0.571 0.000 0.998 138 V HN 0.803 nan 8.190 nan 0.000 0.423 139 N N 3.523 122.187 118.700 -0.059 0.000 2.499 139 N HA 0.184 4.933 4.740 0.016 0.000 0.281 139 N C 1.314 176.725 175.510 -0.166 0.000 1.098 139 N CA -0.519 52.151 53.050 -0.633 0.000 0.979 139 N CB 1.587 39.475 38.487 -0.997 0.000 1.121 139 N HN 0.787 nan 8.380 nan 0.000 0.466 140 R N 2.718 123.157 120.500 -0.102 0.000 2.293 140 R HA -0.052 4.297 4.340 0.016 0.000 0.219 140 R C 1.366 177.658 176.300 -0.014 0.000 1.091 140 R CA 1.316 57.444 56.100 0.046 0.000 1.004 140 R CB -0.315 30.067 30.300 0.137 0.000 0.865 140 R HN 0.468 nan 8.270 nan 0.000 0.469 141 A N 2.574 125.344 122.820 -0.083 0.000 2.125 141 A HA -0.071 4.259 4.320 0.016 0.000 0.219 141 A C 2.114 179.697 177.584 -0.001 0.000 1.156 141 A CA 1.226 53.234 52.037 -0.048 0.000 0.671 141 A CB -0.604 18.351 19.000 -0.076 0.000 0.794 141 A HN 0.637 nan 8.150 nan 0.000 0.459 142 I N -3.149 117.439 120.570 0.029 0.000 3.735 142 I HA 0.111 4.291 4.170 0.016 0.000 0.310 142 I C 1.520 177.707 176.117 0.117 0.000 1.270 142 I CA 0.904 62.262 61.300 0.097 0.000 1.207 142 I CB -0.338 37.749 38.000 0.146 0.000 1.013 142 I HN 0.419 nan 8.210 nan 0.000 0.452 143 E N 2.907 123.140 120.200 0.055 0.000 2.049 143 E HA -0.192 4.167 4.350 0.016 0.000 0.198 143 E C -0.572 176.040 176.600 0.021 0.000 1.007 143 E CA 1.999 58.411 56.400 0.020 0.000 0.809 143 E CB -0.830 28.877 29.700 0.011 0.000 0.749 143 E HN 0.376 nan 8.360 nan 0.000 0.450 144 P HA -0.144 nan 4.420 nan 0.000 0.216 144 P C 1.564 178.898 177.300 0.056 0.000 1.153 144 P CA 0.880 64.000 63.100 0.034 0.000 0.848 144 P CB -0.103 31.616 31.700 0.032 0.000 0.787 145 L N -0.926 120.357 121.223 0.100 0.000 2.042 145 L HA -0.151 4.198 4.340 0.016 0.000 0.210 145 L C 2.158 179.162 176.870 0.222 0.000 1.076 145 L CA 1.707 56.652 54.840 0.174 0.000 0.749 145 L CB -1.449 40.728 42.059 0.197 0.000 0.893 145 L HN -0.118 nan 8.230 nan 0.000 0.432 146 L N -1.146 120.139 121.223 0.104 0.000 2.046 146 L HA -0.164 4.185 4.340 0.016 0.000 0.208 146 L C 2.301 179.050 176.870 -0.202 0.000 1.077 146 L CA 1.786 56.445 54.840 -0.301 0.000 0.747 146 L CB -0.889 40.890 42.059 -0.467 0.000 0.896 146 L HN 0.372 nan 8.230 nan 0.000 0.432 147 L N -0.148 121.010 121.223 -0.109 0.000 2.012 147 L HA -0.228 4.122 4.340 0.016 0.000 0.210 147 L C 2.505 179.313 176.870 -0.104 0.000 1.073 147 L CA 2.222 56.996 54.840 -0.110 0.000 0.748 147 L CB -0.832 41.211 42.059 -0.027 0.000 0.891 147 L HN 0.553 nan 8.230 nan 0.000 0.431 148 E N -1.847 118.343 120.200 -0.017 0.000 2.077 148 E HA -0.308 4.052 4.350 0.016 0.000 0.193 148 E C 2.221 178.824 176.600 0.004 0.000 0.989 148 E CA 1.379 57.783 56.400 0.007 0.000 0.800 148 E CB -0.404 29.327 29.700 0.052 0.000 0.746 148 E HN 0.637 nan 8.360 nan 0.000 0.452 149 Y N 0.946 121.182 120.300 -0.106 0.000 2.145 149 Y HA -0.191 4.369 4.550 0.017 0.000 0.286 149 Y C 1.942 177.708 175.900 -0.223 0.000 1.145 149 Y CA 1.754 59.789 58.100 -0.108 0.000 1.148 149 Y CB -0.117 38.311 38.460 -0.053 0.000 0.981 149 Y HN 0.035 nan 8.280 nan 0.000 0.507 150 L N -0.389 120.662 121.223 -0.288 0.000 2.072 150 L HA -0.217 4.133 4.340 0.016 0.000 0.205 150 L C 2.469 178.985 176.870 -0.590 0.000 1.079 150 L CA 1.341 55.825 54.840 -0.594 0.000 0.752 150 L CB -0.583 40.849 42.059 -1.045 0.000 0.906 150 L HN 0.249 nan 8.230 nan 0.000 0.436 151 Q N -0.168 119.373 119.800 -0.433 0.000 2.181 151 Q HA -0.183 4.167 4.340 0.016 0.000 0.205 151 Q C 2.202 178.144 176.000 -0.097 0.000 0.980 151 Q CA 1.529 57.251 55.803 -0.134 0.000 0.862 151 Q CB -0.209 28.508 28.738 -0.036 0.000 0.905 151 Q HN 0.546 nan 8.270 nan 0.000 0.429 152 A N -0.218 122.513 122.820 -0.149 0.000 2.239 152 A HA 0.178 4.507 4.320 0.016 0.000 0.209 152 A C 1.488 178.972 177.584 -0.167 0.000 1.171 152 A CA 0.937 52.892 52.037 -0.137 0.000 0.768 152 A CB -0.402 18.512 19.000 -0.143 0.000 0.790 152 A HN 0.493 nan 8.150 nan 0.000 0.478 153 G N -1.127 107.556 108.800 -0.195 0.000 2.141 153 G HA2 -0.178 3.792 3.960 0.016 0.000 0.242 153 G HA3 -0.178 3.792 3.960 0.016 0.000 0.242 153 G C -0.178 174.569 174.900 -0.254 0.000 0.982 153 G CA 0.234 45.233 45.100 -0.168 0.000 0.662 153 G HN 0.467 nan 8.290 nan 0.000 0.527 154 E N -0.404 119.517 120.200 -0.465 0.000 2.283 154 E HA 0.615 4.975 4.350 0.016 0.000 0.271 154 E C 1.327 177.655 176.600 -0.454 0.000 1.031 154 E CA -0.396 55.619 56.400 -0.641 0.000 0.868 154 E CB 0.792 29.614 29.700 -1.463 0.000 1.094 154 E HN 0.615 nan 8.360 nan 0.000 0.401 155 R N 0.620 121.009 120.500 -0.185 0.000 2.612 155 R HA 0.233 4.583 4.340 0.016 0.000 0.260 155 R C 0.250 176.616 176.300 0.109 0.000 0.943 155 R CA -0.414 55.685 56.100 -0.002 0.000 1.036 155 R CB 0.491 30.766 30.300 -0.041 0.000 1.520 155 R HN 0.124 nan 8.270 nan 0.000 0.563 156 R N 1.767 122.356 120.500 0.147 0.000 2.484 156 R HA 0.071 4.421 4.340 0.016 0.000 0.293 156 R C 1.116 177.472 176.300 0.093 0.000 1.023 156 R CA -0.201 55.960 56.100 0.102 0.000 1.037 156 R CB 0.953 31.308 30.300 0.092 0.000 0.951 156 R HN -0.092 nan 8.270 nan 0.000 0.418 157 V N 4.005 123.902 119.914 -0.029 0.000 2.244 157 V HA -0.281 3.848 4.120 0.016 0.000 0.244 157 V C 2.239 178.223 176.094 -0.184 0.000 1.042 157 V CA 1.824 64.063 62.300 -0.102 0.000 1.006 157 V CB -0.431 31.301 31.823 -0.153 0.000 0.641 157 V HN 0.788 nan 8.190 nan 0.000 0.446 158 M N -0.248 119.186 119.600 -0.277 0.000 2.159 158 M HA -0.139 4.351 4.480 0.016 0.000 0.263 158 M C 2.071 178.202 176.300 -0.281 0.000 1.063 158 M CA 1.544 56.571 55.300 -0.455 0.000 1.110 158 M CB -0.134 32.187 32.600 -0.465 0.000 1.374 158 M HN 0.216 nan 8.290 nan 0.000 0.411 159 V N 0.309 120.149 119.914 -0.123 0.000 2.332 159 V HA -0.306 3.823 4.120 0.016 0.000 0.248 159 V C 2.106 178.118 176.094 -0.137 0.000 1.055 159 V CA 2.201 64.470 62.300 -0.053 0.000 1.038 159 V CB -1.004 30.865 31.823 0.077 0.000 0.651 159 V HN 0.584 nan 8.190 nan 0.000 0.450 160 F N 0.284 120.014 119.950 -0.368 0.000 2.102 160 F HA -0.207 4.329 4.527 0.015 0.000 0.298 160 F C 2.309 177.894 175.800 -0.358 0.000 1.105 160 F CA 1.989 59.590 58.000 -0.666 0.000 1.239 160 F CB -0.277 38.106 39.000 -1.029 0.000 0.991 160 F HN 0.046 nan 8.300 nan 0.000 0.474 161 M N -0.091 119.269 119.600 -0.400 0.000 2.213 161 M HA -0.169 4.321 4.480 0.016 0.000 0.263 161 M C 2.246 178.428 176.300 -0.197 0.000 1.062 161 M CA 1.566 56.666 55.300 -0.334 0.000 1.105 161 M CB -0.330 32.169 32.600 -0.168 0.000 1.385 161 M HN 0.071 nan 8.290 nan 0.000 0.417 162 R N 0.193 120.604 120.500 -0.148 0.000 2.075 162 R HA -0.111 4.238 4.340 0.016 0.000 0.232 162 R C 2.222 178.458 176.300 -0.107 0.000 1.126 162 R CA 1.247 57.341 56.100 -0.009 0.000 0.963 162 R CB -0.613 29.708 30.300 0.034 0.000 0.858 162 R HN 0.357 nan 8.270 nan 0.000 0.435 163 L N 0.286 121.374 121.223 -0.226 0.000 2.201 163 L HA -0.012 4.338 4.340 0.016 0.000 0.212 163 L C 2.064 178.768 176.870 -0.276 0.000 1.105 163 L CA 1.579 56.290 54.840 -0.216 0.000 0.775 163 L CB -0.173 41.757 42.059 -0.215 0.000 0.913 163 L HN 0.056 nan 8.230 nan 0.000 0.440 164 A N -0.477 122.071 122.820 -0.453 0.000 2.206 164 A HA 0.338 4.667 4.320 0.016 0.000 0.211 164 A C 1.726 179.226 177.584 -0.141 0.000 1.158 164 A CA 0.607 52.431 52.037 -0.354 0.000 0.761 164 A CB -0.711 17.965 19.000 -0.540 0.000 0.801 164 A HN 0.887 nan 8.150 nan 0.000 0.473 165 G N -2.095 106.656 108.800 -0.082 0.000 2.134 165 G HA2 0.035 4.005 3.960 0.016 0.000 0.209 165 G HA3 0.035 4.005 3.960 0.016 0.000 0.209 165 G C 0.609 175.553 174.900 0.073 0.000 0.993 165 G CA 0.156 45.259 45.100 0.005 0.000 0.669 165 G HN 1.269 nan 8.290 nan 0.000 0.519 166 G N -0.236 108.623 108.800 0.099 0.000 2.580 166 G HA2 0.700 4.670 3.960 0.016 0.000 0.278 166 G HA3 0.700 4.670 3.960 0.016 0.000 0.278 166 G C -0.118 174.894 174.900 0.185 0.000 1.212 166 G CA 0.163 45.361 45.100 0.163 0.000 0.939 166 G HN 1.332 nan 8.290 nan 0.000 0.513 167 H N -1.932 117.045 119.070 -0.154 0.000 3.017 167 H HA 0.663 5.228 4.556 0.015 0.000 0.346 167 H C -0.577 173.983 175.328 -1.280 0.000 1.286 167 H CA -0.619 55.106 56.048 -0.538 0.000 1.120 167 H CB 1.200 30.807 29.762 -0.259 0.000 1.860 167 H HN 0.749 nan 8.280 nan 0.000 0.542 168 A N 1.401 123.461 122.820 -1.267 0.000 2.371 168 A HA 0.503 4.832 4.320 0.016 0.000 0.257 168 A C -0.274 177.073 177.584 -0.396 0.000 1.089 168 A CA -0.476 50.841 52.037 -1.200 0.000 0.794 168 A CB 0.563 19.217 19.000 -0.577 0.000 1.029 168 A HN 0.389 nan 8.150 nan 0.000 0.488 169 V N 2.423 122.170 119.914 -0.279 0.000 2.495 169 V HA 0.229 4.359 4.120 0.016 0.000 0.298 169 V C -0.416 175.720 176.094 0.069 0.000 1.031 169 V CA -0.629 61.643 62.300 -0.047 0.000 0.871 169 V CB 1.746 33.579 31.823 0.017 0.000 0.988 169 V HN 1.003 nan 8.190 nan 0.000 0.432 170 D N 3.121 123.518 120.400 -0.006 0.000 2.358 170 D HA 0.202 4.852 4.640 0.016 0.000 0.258 170 D C -0.182 176.101 176.300 -0.029 0.000 1.223 170 D CA 0.312 54.339 54.000 0.044 0.000 0.886 170 D CB 0.513 41.309 40.800 -0.006 0.000 1.120 170 D HN 0.365 nan 8.370 nan 0.000 0.482 171 F N 1.698 121.662 119.950 0.024 0.000 2.791 171 F HA 0.101 4.637 4.527 0.015 0.000 0.308 171 F C 2.129 178.069 175.800 0.232 0.000 1.138 171 F CA -0.261 57.786 58.000 0.077 0.000 1.294 171 F CB 0.051 38.992 39.000 -0.097 0.000 0.975 171 F HN 0.391 nan 8.300 nan 0.000 0.512 172 S N -0.828 115.051 115.700 0.298 0.000 2.442 172 S HA -0.207 4.273 4.470 0.016 0.000 0.236 172 S C 1.617 176.360 174.600 0.238 0.000 1.007 172 S CA 1.453 59.805 58.200 0.253 0.000 0.965 172 S CB -0.394 62.916 63.200 0.184 0.000 0.773 172 S HN 0.541 nan 8.310 nan 0.000 0.504 173 D N 0.482 121.032 120.400 0.250 0.000 2.349 173 D HA -0.106 4.543 4.640 0.016 0.000 0.224 173 D C 0.086 176.470 176.300 0.140 0.000 1.029 173 D CA 0.223 54.315 54.000 0.152 0.000 0.879 173 D CB -0.805 40.033 40.800 0.063 0.000 0.906 173 D HN 0.590 nan 8.370 nan 0.000 0.528 174 H N 1.505 120.705 119.070 0.216 0.000 2.680 174 H HA 0.130 4.695 4.556 0.016 0.000 0.260 174 H C 0.125 175.550 175.328 0.161 0.000 1.328 174 H CA -0.666 55.510 56.048 0.213 0.000 1.269 174 H CB 0.765 30.750 29.762 0.371 0.000 1.446 174 H HN 0.010 nan 8.280 nan 0.000 0.527 175 K N 3.903 124.399 120.400 0.159 0.000 2.366 175 K HA -0.156 4.174 4.320 0.016 0.000 0.272 175 K C -0.337 176.290 176.600 0.045 0.000 1.151 175 K CA 0.485 56.831 56.287 0.098 0.000 1.173 175 K CB -0.060 32.468 32.500 0.046 0.000 0.853 175 K HN 0.674 nan 8.250 nan 0.000 0.473 176 D N 2.020 122.461 120.400 0.068 0.000 2.983 176 D HA -0.235 4.415 4.640 0.016 0.000 0.225 176 D C 0.553 176.764 176.300 -0.148 0.000 1.174 176 D CA 1.176 55.165 54.000 -0.019 0.000 0.831 176 D CB -1.006 39.770 40.800 -0.040 0.000 1.104 176 D HN 0.686 nan 8.370 nan 0.000 0.421 177 A N -0.939 121.799 122.820 -0.138 0.000 2.119 177 A HA 0.091 4.421 4.320 0.016 0.000 0.216 177 A C 1.420 178.557 177.584 -0.745 0.000 1.152 177 A CA 0.571 52.353 52.037 -0.426 0.000 0.708 177 A CB -0.172 18.509 19.000 -0.533 0.000 0.805 177 A HN 0.227 nan 8.150 nan 0.000 0.460 178 F N -0.681 119.193 119.950 -0.127 0.000 2.708 178 F HA 0.263 4.800 4.527 0.015 0.000 0.300 178 F C 0.463 176.174 175.800 -0.148 0.000 1.118 178 F CA -0.613 57.227 58.000 -0.267 0.000 1.307 178 F CB 0.209 38.876 39.000 -0.554 0.000 0.986 178 F HN -0.207 nan 8.300 nan 0.000 0.522 179 V N 2.838 122.720 119.914 -0.053 0.000 2.644 179 V HA -0.140 3.990 4.120 0.016 0.000 0.305 179 V C -0.007 176.036 176.094 -0.085 0.000 1.053 179 V CA 0.108 62.346 62.300 -0.103 0.000 1.186 179 V CB -0.321 31.227 31.823 -0.459 0.000 0.895 179 V HN 0.502 nan 8.190 nan 0.000 0.490 180 N N 4.267 122.980 118.700 0.020 0.000 2.400 180 N HA 0.406 5.156 4.740 0.016 0.000 0.288 180 N C -0.985 174.528 175.510 0.006 0.000 1.024 180 N CA -0.802 52.260 53.050 0.020 0.000 0.894 180 N CB 1.820 40.367 38.487 0.099 0.000 1.173 180 N HN 0.224 nan 8.380 nan 0.000 0.487 181 V N 2.909 122.805 119.914 -0.030 0.000 2.338 181 V HA 0.116 4.246 4.120 0.016 0.000 0.255 181 V C 0.881 177.005 176.094 0.050 0.000 1.082 181 V CA -0.578 61.733 62.300 0.018 0.000 0.951 181 V CB -0.388 31.422 31.823 -0.023 0.000 1.102 181 V HN 0.719 nan 8.190 nan 0.000 0.489 182 N N 2.846 121.590 118.700 0.073 0.000 2.250 182 N HA -0.028 4.722 4.740 0.016 0.000 0.181 182 N C 0.912 176.461 175.510 0.064 0.000 1.017 182 N CA 1.285 54.374 53.050 0.065 0.000 0.866 182 N CB 0.443 38.972 38.487 0.069 0.000 0.985 182 N HN 0.768 nan 8.380 nan 0.000 0.429 183 T N -2.925 111.674 114.554 0.076 0.000 2.841 183 T HA 0.345 4.705 4.350 0.016 0.000 0.296 183 T C -2.438 172.306 174.700 0.074 0.000 1.166 183 T CA -1.572 60.568 62.100 0.068 0.000 1.007 183 T CB 2.246 71.151 68.868 0.063 0.000 1.253 183 T HN -0.318 nan 8.240 nan 0.000 0.511 184 P HA -0.068 nan 4.420 nan 0.000 0.216 184 P C 1.075 178.413 177.300 0.063 0.000 1.150 184 P CA 1.231 64.367 63.100 0.059 0.000 0.843 184 P CB 0.072 31.800 31.700 0.046 0.000 0.787 185 E N -0.509 119.726 120.200 0.058 0.000 2.047 185 E HA -0.196 4.164 4.350 0.016 0.000 0.191 185 E C 2.058 178.702 176.600 0.073 0.000 0.987 185 E CA 1.123 57.554 56.400 0.052 0.000 0.799 185 E CB -0.701 29.025 29.700 0.042 0.000 0.752 185 E HN 0.268 nan 8.360 nan 0.000 0.449 186 E N 0.413 120.679 120.200 0.111 0.000 2.077 186 E HA -0.163 4.196 4.350 0.016 0.000 0.193 186 E C 1.797 178.561 176.600 0.274 0.000 0.989 186 E CA 0.543 57.056 56.400 0.188 0.000 0.800 186 E CB -0.254 29.577 29.700 0.219 0.000 0.746 186 E HN 0.170 nan 8.360 nan 0.000 0.452 187 L N 0.557 121.906 121.223 0.209 0.000 2.043 187 L HA -0.099 4.251 4.340 0.016 0.000 0.212 187 L C 2.157 179.131 176.870 0.173 0.000 1.075 187 L CA 2.363 57.329 54.840 0.211 0.000 0.752 187 L CB -1.287 40.843 42.059 0.118 0.000 0.891 187 L HN 0.221 nan 8.230 nan 0.000 0.432 188 A N -0.776 122.100 122.820 0.093 0.000 2.015 188 A HA -0.178 4.152 4.320 0.016 0.000 0.219 188 A C 2.339 179.908 177.584 -0.025 0.000 1.163 188 A CA 1.315 53.375 52.037 0.039 0.000 0.646 188 A CB -0.514 18.497 19.000 0.019 0.000 0.806 188 A HN 0.516 nan 8.150 nan 0.000 0.448 189 R N -2.017 118.427 120.500 -0.093 0.000 2.237 189 R HA -0.151 4.198 4.340 0.016 0.000 0.219 189 R C 1.327 177.266 176.300 -0.601 0.000 1.080 189 R CA 1.396 57.282 56.100 -0.356 0.000 0.995 189 R CB -0.196 29.819 30.300 -0.475 0.000 0.875 189 R HN 0.813 nan 8.270 nan 0.000 0.462 190 W N 0.316 121.646 121.300 0.049 0.000 2.907 190 W HA 0.146 4.817 4.660 0.017 0.000 0.271 190 W C 0.524 177.083 176.519 0.068 0.000 1.253 190 W CA -0.717 56.675 57.345 0.079 0.000 1.501 190 W CB 0.352 29.904 29.460 0.153 0.000 1.047 190 W HN -0.159 nan 8.180 nan 0.000 0.610 191 Q N 2.123 122.033 119.800 0.184 0.000 2.304 191 Q HA -0.095 4.255 4.340 0.016 0.000 0.301 191 Q C 0.640 176.698 176.000 0.098 0.000 1.063 191 Q CA 0.707 56.586 55.803 0.127 0.000 0.947 191 Q CB 0.365 29.148 28.738 0.074 0.000 1.201 191 Q HN 0.366 nan 8.270 nan 0.000 0.389 192 E N 0.000 120.260 120.200 0.101 0.000 2.725 192 E HA 0.000 4.360 4.350 0.016 0.000 0.291 192 E CA 0.000 56.446 56.400 0.077 0.000 0.976 192 E CB 0.000 29.742 29.700 0.070 0.000 0.812 192 E HN 0.000 nan 8.360 nan 0.000 0.440