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 3gfa_1_B DATA FIRST_RESID 2 DATA SEQUENCE ISDSISKRRS IRKYKNQSIS HETIEKIIEA GINAPSSKNR QPWRFVVITE DATA SEQUENCE KEKESXLKAX SKGIQNEIND NGLLPGSRQH IAGANYTVEI XKQAPVTIFI DATA SEQUENCE LNILGKSPLE KLSPEERFYE XANXQSIGAA IQNXSLTAVE LGLGSLWICD DATA SEQUENCE VYFAYRELCE WLNTDSQLVA AISLGYPDEE PSRRPRLQLS DVTEWR 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.118 176.117 0.003 0.000 1.063 2 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 2 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 3 S N 0.738 116.441 115.700 0.005 0.000 2.370 3 S HA -0.247 4.224 4.470 0.001 0.000 0.226 3 S C 1.768 176.372 174.600 0.007 0.000 1.033 3 S CA 2.416 60.621 58.200 0.008 0.000 1.011 3 S CB -0.599 62.606 63.200 0.009 0.000 0.852 3 S HN 0.904 nan 8.310 nan 0.000 0.457 4 D N 0.671 121.075 120.400 0.005 0.000 2.092 4 D HA -0.094 4.546 4.640 0.001 0.000 0.193 4 D C 2.130 178.433 176.300 0.004 0.000 0.994 4 D CA 1.815 55.818 54.000 0.005 0.000 0.828 4 D CB -0.112 40.690 40.800 0.004 0.000 0.963 4 D HN 0.378 nan 8.370 nan 0.000 0.450 5 S N -0.655 115.046 115.700 0.002 0.000 2.383 5 S HA -0.076 4.394 4.470 0.001 0.000 0.227 5 S C 2.134 176.737 174.600 0.005 0.000 1.026 5 S CA 0.564 58.765 58.200 0.001 0.000 0.981 5 S CB -0.257 62.940 63.200 -0.006 0.000 0.818 5 S HN 0.332 nan 8.310 nan 0.000 0.472 6 I N 2.021 122.596 120.570 0.008 0.000 2.208 6 I HA -0.216 3.954 4.170 0.001 0.000 0.245 6 I C 2.675 178.800 176.117 0.014 0.000 1.097 6 I CA 1.464 62.772 61.300 0.013 0.000 1.363 6 I CB -0.416 37.592 38.000 0.014 0.000 1.051 6 I HN 0.389 nan 8.210 nan 0.000 0.413 7 S N 0.195 115.902 115.700 0.011 0.000 2.395 7 S HA -0.108 4.362 4.470 0.001 0.000 0.225 7 S C 2.090 176.696 174.600 0.009 0.000 1.027 7 S CA 0.695 58.901 58.200 0.010 0.000 0.965 7 S CB -0.246 62.959 63.200 0.009 0.000 0.812 7 S HN 0.208 nan 8.310 nan 0.000 0.482 8 K N 0.736 121.140 120.400 0.008 0.000 2.296 8 K HA 0.240 4.560 4.320 0.001 0.000 0.200 8 K C 1.073 177.676 176.600 0.006 0.000 1.048 8 K CA 0.076 56.367 56.287 0.006 0.000 0.966 8 K CB -0.566 31.937 32.500 0.005 0.000 0.754 8 K HN 0.560 nan 8.250 nan 0.000 0.466 9 R N 1.848 122.353 120.500 0.009 0.000 2.538 9 R HA -0.005 4.335 4.340 0.001 0.000 0.282 9 R C -0.517 175.792 176.300 0.015 0.000 1.009 9 R CA 0.645 56.753 56.100 0.013 0.000 1.063 9 R CB 0.287 30.601 30.300 0.023 0.000 0.945 9 R HN 0.089 nan 8.270 nan 0.000 0.414 10 R N 2.065 122.572 120.500 0.012 0.000 2.795 10 R HA 0.233 4.573 4.340 0.001 0.000 0.275 10 R C -0.721 175.588 176.300 0.016 0.000 0.981 10 R CA -0.922 55.184 56.100 0.009 0.000 0.917 10 R CB 2.066 32.363 30.300 -0.005 0.000 1.202 10 R HN 0.565 nan 8.270 nan 0.000 0.469 11 S N 2.226 117.938 115.700 0.020 0.000 2.488 11 S HA 0.244 4.714 4.470 0.001 0.000 0.278 11 S C 0.381 174.977 174.600 -0.008 0.000 1.259 11 S CA -0.235 57.981 58.200 0.027 0.000 1.061 11 S CB 0.060 63.277 63.200 0.029 0.000 0.910 11 S HN 0.229 nan 8.310 nan 0.000 0.491 12 I N 4.146 124.703 120.570 -0.021 0.000 2.354 12 I HA 0.366 4.537 4.170 0.001 0.000 0.292 12 I C 0.990 176.992 176.117 -0.192 0.000 0.989 12 I CA -0.173 61.034 61.300 -0.155 0.000 1.188 12 I CB 1.441 39.291 38.000 -0.250 0.000 1.342 12 I HN 0.687 nan 8.210 nan 0.000 0.457 13 R N 4.133 124.495 120.500 -0.230 0.000 2.572 13 R HA 0.290 4.630 4.340 0.001 0.000 0.370 13 R C -0.368 175.836 176.300 -0.159 0.000 1.005 13 R CA -0.194 55.821 56.100 -0.142 0.000 1.146 13 R CB 0.879 31.123 30.300 -0.093 0.000 1.390 13 R HN 0.465 nan 8.270 nan 0.000 0.553 14 K N 0.614 120.791 120.400 -0.373 0.000 2.482 14 K HA 0.384 4.704 4.320 0.001 0.000 0.251 14 K C -1.585 174.714 176.600 -0.500 0.000 0.936 14 K CA -0.615 55.527 56.287 -0.242 0.000 0.791 14 K CB 2.248 34.681 32.500 -0.111 0.000 1.213 14 K HN -0.158 nan 8.250 nan 0.000 0.428 15 Y N 0.982 121.289 120.300 0.012 0.000 2.462 15 Y HA 0.289 4.840 4.550 0.001 0.000 0.346 15 Y C 0.101 176.025 175.900 0.040 0.000 0.976 15 Y CA -1.203 56.909 58.100 0.021 0.000 1.044 15 Y CB 1.359 39.819 38.460 0.001 0.000 1.230 15 Y HN 0.192 nan 8.280 nan 0.000 0.455 16 K N 1.189 121.716 120.400 0.213 0.000 2.319 16 K HA 0.016 4.336 4.320 0.001 0.000 0.265 16 K C -0.129 176.565 176.600 0.157 0.000 1.000 16 K CA -0.262 56.119 56.287 0.157 0.000 0.943 16 K CB 0.488 33.081 32.500 0.156 0.000 0.950 16 K HN 0.582 nan 8.250 nan 0.000 0.485 17 N N 2.560 121.321 118.700 0.102 0.000 2.739 17 N HA -0.043 4.698 4.740 0.001 0.000 0.266 17 N C -1.048 174.508 175.510 0.077 0.000 1.168 17 N CA 0.236 53.334 53.050 0.080 0.000 1.055 17 N CB -0.053 38.466 38.487 0.054 0.000 1.393 17 N HN 0.437 nan 8.380 nan 0.000 0.514 18 Q N 1.523 121.390 119.800 0.111 0.000 2.280 18 Q HA 0.297 4.637 4.340 0.001 0.000 0.259 18 Q C -1.141 174.959 176.000 0.168 0.000 0.964 18 Q CA -0.578 55.296 55.803 0.117 0.000 0.844 18 Q CB 0.979 29.791 28.738 0.123 0.000 1.334 18 Q HN 0.313 nan 8.270 nan 0.000 0.423 19 S N 2.989 118.758 115.700 0.116 0.000 2.600 19 S HA 0.475 4.945 4.470 0.001 0.000 0.265 19 S C 0.035 174.748 174.600 0.190 0.000 1.325 19 S CA -0.149 58.118 58.200 0.111 0.000 1.002 19 S CB 0.384 63.626 63.200 0.069 0.000 0.921 19 S HN 0.503 nan 8.310 nan 0.000 0.554 20 I N 1.600 122.247 120.570 0.128 0.000 2.474 20 I HA 0.280 4.450 4.170 0.001 0.000 0.294 20 I C 0.453 176.619 176.117 0.082 0.000 1.005 20 I CA -0.630 60.749 61.300 0.131 0.000 1.113 20 I CB 1.942 39.931 38.000 -0.017 0.000 1.289 20 I HN 0.626 nan 8.210 nan 0.000 0.436 21 S N 4.015 119.771 115.700 0.093 0.000 2.584 21 S HA 0.043 4.514 4.470 0.001 0.000 0.270 21 S C 1.155 175.797 174.600 0.071 0.000 1.346 21 S CA -0.170 58.080 58.200 0.083 0.000 1.018 21 S CB 0.762 64.008 63.200 0.077 0.000 0.899 21 S HN 0.748 nan 8.310 nan 0.000 0.542 22 H N 2.092 121.161 119.070 -0.001 0.000 2.353 22 H HA -0.114 4.443 4.556 0.001 0.000 0.300 22 H C 2.067 177.381 175.328 -0.024 0.000 1.090 22 H CA 2.216 58.256 56.048 -0.014 0.000 1.327 22 H CB -0.046 29.711 29.762 -0.009 0.000 1.383 22 H HN 0.934 nan 8.280 nan 0.000 0.508 23 E N -0.035 120.221 120.200 0.094 0.000 2.150 23 E HA -0.105 4.246 4.350 0.001 0.000 0.193 23 E C 1.964 178.540 176.600 -0.041 0.000 0.985 23 E CA 1.296 57.715 56.400 0.031 0.000 0.814 23 E CB -0.760 28.971 29.700 0.052 0.000 0.752 23 E HN 0.321 nan 8.360 nan 0.000 0.466 24 T N 2.062 116.595 114.554 -0.035 0.000 2.708 24 T HA -0.064 4.286 4.350 0.001 0.000 0.266 24 T C 1.963 176.586 174.700 -0.129 0.000 1.037 24 T CA 1.238 63.302 62.100 -0.059 0.000 1.146 24 T CB -0.072 68.784 68.868 -0.020 0.000 0.865 24 T HN 0.094 nan 8.240 nan 0.000 0.435 25 I N 1.569 122.035 120.570 -0.174 0.000 2.226 25 I HA -0.114 4.056 4.170 0.001 0.000 0.245 25 I C 2.404 178.358 176.117 -0.272 0.000 1.100 25 I CA 1.421 62.575 61.300 -0.242 0.000 1.374 25 I CB -1.206 36.626 38.000 -0.281 0.000 1.057 25 I HN 0.405 nan 8.210 nan 0.000 0.413 26 E N 0.665 120.701 120.200 -0.273 0.000 2.085 26 E HA -0.269 4.081 4.350 0.001 0.000 0.194 26 E C 2.192 178.688 176.600 -0.173 0.000 0.994 26 E CA 1.313 57.583 56.400 -0.216 0.000 0.801 26 E CB -0.116 29.502 29.700 -0.137 0.000 0.743 26 E HN 0.387 nan 8.360 nan 0.000 0.453 27 K N 0.859 121.175 120.400 -0.141 0.000 2.097 27 K HA -0.153 4.168 4.320 0.001 0.000 0.206 27 K C 2.007 178.509 176.600 -0.163 0.000 1.049 27 K CA 1.044 57.258 56.287 -0.122 0.000 0.933 27 K CB -0.029 32.418 32.500 -0.088 0.000 0.717 27 K HN 0.061 nan 8.250 nan 0.000 0.442 28 I N 0.782 121.232 120.570 -0.199 0.000 2.179 28 I HA -0.287 3.884 4.170 0.001 0.000 0.242 28 I C 2.164 178.083 176.117 -0.329 0.000 1.088 28 I CA 1.211 62.365 61.300 -0.243 0.000 1.357 28 I CB -0.172 37.678 38.000 -0.249 0.000 1.051 28 I HN 0.171 nan 8.210 nan 0.000 0.409 29 I N 0.528 120.864 120.570 -0.389 0.000 2.226 29 I HA -0.278 3.893 4.170 0.001 0.000 0.245 29 I C 2.389 178.265 176.117 -0.402 0.000 1.100 29 I CA 1.461 62.425 61.300 -0.558 0.000 1.374 29 I CB -0.439 37.210 38.000 -0.585 0.000 1.057 29 I HN 0.239 nan 8.210 nan 0.000 0.413 30 E N 1.001 121.052 120.200 -0.248 0.000 2.130 30 E HA -0.257 4.093 4.350 0.001 0.000 0.196 30 E C 2.340 178.840 176.600 -0.166 0.000 0.998 30 E CA 1.404 57.710 56.400 -0.156 0.000 0.806 30 E CB -0.231 29.407 29.700 -0.103 0.000 0.738 30 E HN 0.546 nan 8.360 nan 0.000 0.459 31 A N 1.112 123.815 122.820 -0.195 0.000 1.883 31 A HA -0.138 4.183 4.320 0.001 0.000 0.217 31 A C 2.451 179.883 177.584 -0.253 0.000 1.186 31 A CA 1.798 53.724 52.037 -0.185 0.000 0.624 31 A CB -1.294 17.602 19.000 -0.174 0.000 0.822 31 A HN 0.381 nan 8.150 nan 0.000 0.444 32 G N 0.096 108.678 108.800 -0.362 0.000 2.446 32 G HA2 -0.246 3.714 3.960 0.001 0.000 0.217 32 G HA3 -0.246 3.714 3.960 0.001 0.000 0.217 32 G C 1.506 176.021 174.900 -0.643 0.000 1.168 32 G CA 1.198 45.993 45.100 -0.509 0.000 0.771 32 G HN 0.490 nan 8.290 nan 0.000 0.551 33 I N 0.983 121.317 120.570 -0.393 0.000 2.454 33 I HA -0.142 4.029 4.170 0.001 0.000 0.254 33 I C 1.885 178.018 176.117 0.026 0.000 1.156 33 I CA 0.654 61.888 61.300 -0.109 0.000 1.433 33 I CB -0.140 37.913 38.000 0.089 0.000 1.082 33 I HN 0.074 nan 8.210 nan 0.000 0.432 34 N N 1.240 119.900 118.700 -0.067 0.000 2.521 34 N HA 0.096 4.836 4.740 0.001 0.000 0.188 34 N C 0.555 176.065 175.510 -0.001 0.000 1.146 34 N CA 0.217 53.265 53.050 -0.003 0.000 0.893 34 N CB -0.071 38.400 38.487 -0.026 0.000 0.975 34 N HN 0.216 nan 8.380 nan 0.000 0.451 35 A N 2.228 124.992 122.820 -0.095 0.000 2.466 35 A HA 0.244 4.564 4.320 0.001 0.000 0.238 35 A C -1.798 175.910 177.584 0.208 0.000 1.074 35 A CA -0.726 51.297 52.037 -0.023 0.000 0.774 35 A CB -0.251 18.620 19.000 -0.216 0.000 1.015 35 A HN 0.056 nan 8.150 nan 0.000 0.498 36 P HA 0.332 nan 4.420 nan 0.000 0.274 36 P C -0.552 176.920 177.300 0.286 0.000 1.246 36 P CA -0.051 63.166 63.100 0.196 0.000 0.795 36 P CB 1.099 32.867 31.700 0.114 0.000 1.006 37 S N -1.114 114.690 115.700 0.175 0.000 2.550 37 S HA 0.331 4.801 4.470 0.001 0.000 0.270 37 S C -0.477 174.128 174.600 0.009 0.000 1.145 37 S CA -0.867 57.385 58.200 0.086 0.000 0.852 37 S CB 0.931 64.073 63.200 -0.097 0.000 1.119 37 S HN 0.453 nan 8.310 nan 0.000 0.465 38 S N 1.787 117.479 115.700 -0.014 0.000 2.544 38 S HA 0.197 4.668 4.470 0.001 0.000 0.290 38 S C 0.393 174.971 174.600 -0.037 0.000 1.276 38 S CA 0.171 58.359 58.200 -0.019 0.000 1.075 38 S CB -0.670 62.514 63.200 -0.026 0.000 0.849 38 S HN 0.774 nan 8.310 nan 0.000 0.494 39 K N 2.814 123.205 120.400 -0.014 0.000 3.130 39 K HA -0.265 4.055 4.320 0.001 0.000 0.282 39 K C 0.359 176.941 176.600 -0.030 0.000 1.145 39 K CA 1.031 57.311 56.287 -0.012 0.000 0.831 39 K CB -2.420 30.082 32.500 0.003 0.000 1.226 39 K HN 1.005 nan 8.250 nan 0.000 0.478 40 N N 0.095 118.774 118.700 -0.035 0.000 2.696 40 N HA -0.217 4.523 4.740 0.001 0.000 0.249 40 N C 0.558 175.998 175.510 -0.117 0.000 1.090 40 N CA 1.478 54.498 53.050 -0.050 0.000 0.716 40 N CB -0.508 37.971 38.487 -0.014 0.000 1.020 40 N HN 0.498 nan 8.380 nan 0.000 0.548 41 R N 0.239 120.639 120.500 -0.167 0.000 2.276 41 R HA 0.070 4.410 4.340 0.001 0.000 0.203 41 R C 0.202 176.267 176.300 -0.390 0.000 1.017 41 R CA 0.726 56.697 56.100 -0.214 0.000 1.010 41 R CB 0.032 30.228 30.300 -0.173 0.000 0.900 41 R HN 0.495 nan 8.270 nan 0.000 0.469 42 Q N -0.204 119.212 119.800 -0.640 0.000 2.447 42 Q HA -0.138 4.202 4.340 0.001 0.000 0.348 42 Q C -1.916 173.353 176.000 -1.219 0.000 1.421 42 Q CA 0.035 55.067 55.803 -1.285 0.000 0.978 42 Q CB -0.529 27.786 28.738 -0.706 0.000 1.191 42 Q HN 0.344 nan 8.270 nan 0.000 0.371 43 P HA -0.125 nan 4.420 nan 0.000 0.241 43 P C -0.078 176.997 177.300 -0.374 0.000 1.191 43 P CA 0.624 63.424 63.100 -0.501 0.000 0.771 43 P CB -0.143 31.360 31.700 -0.329 0.000 0.929 44 W N 1.816 123.006 121.300 -0.184 0.000 2.210 44 W HA 0.423 5.084 4.660 0.000 0.000 0.330 44 W C 0.148 176.336 176.519 -0.551 0.000 1.334 44 W CA -0.584 56.532 57.345 -0.383 0.000 1.227 44 W CB -0.175 29.030 29.460 -0.425 0.000 1.178 44 W HN -0.242 nan 8.180 nan 0.000 0.560 45 R N 2.623 122.871 120.500 -0.421 0.000 2.725 45 R HA 0.540 4.880 4.340 0.001 0.000 0.277 45 R C -1.677 174.294 176.300 -0.549 0.000 0.987 45 R CA -1.461 54.385 56.100 -0.424 0.000 0.901 45 R CB 1.594 31.804 30.300 -0.151 0.000 1.207 45 R HN 0.516 nan 8.270 nan 0.000 0.463 46 F N 0.305 120.315 119.950 0.099 0.000 2.507 46 F HA 0.484 5.011 4.527 0.001 0.000 0.325 46 F C 0.129 175.968 175.800 0.066 0.000 1.116 46 F CA -1.036 57.005 58.000 0.068 0.000 0.930 46 F CB 1.942 40.955 39.000 0.021 0.000 1.146 46 F HN -0.038 nan 8.300 nan 0.000 0.447 47 V N 4.064 124.138 119.914 0.268 0.000 2.350 47 V HA 0.391 4.511 4.120 0.001 0.000 0.285 47 V C -0.474 175.757 176.094 0.229 0.000 1.014 47 V CA -0.862 61.556 62.300 0.195 0.000 0.831 47 V CB 1.496 33.396 31.823 0.129 0.000 1.000 47 V HN 0.529 nan 8.190 nan 0.000 0.433 48 V N 6.228 126.232 119.914 0.150 0.000 2.406 48 V HA 0.386 4.506 4.120 0.001 0.000 0.272 48 V C 0.043 176.219 176.094 0.137 0.000 1.043 48 V CA -0.337 62.029 62.300 0.111 0.000 0.915 48 V CB 1.239 33.083 31.823 0.035 0.000 0.988 48 V HN 0.569 nan 8.190 nan 0.000 0.466 49 I N 5.513 126.193 120.570 0.182 0.000 2.312 49 I HA 0.398 4.568 4.170 0.001 0.000 0.290 49 I C 0.724 176.917 176.117 0.127 0.000 1.008 49 I CA 0.053 61.483 61.300 0.218 0.000 1.226 49 I CB 1.260 39.489 38.000 0.382 0.000 1.371 49 I HN 0.751 nan 8.210 nan 0.000 0.468 50 T N 1.402 116.020 114.554 0.107 0.000 2.889 50 T HA 0.336 4.687 4.350 0.001 0.000 0.278 50 T C 1.008 175.751 174.700 0.072 0.000 0.995 50 T CA -0.424 61.717 62.100 0.068 0.000 0.966 50 T CB 1.652 70.558 68.868 0.063 0.000 1.237 50 T HN 0.444 nan 8.240 nan 0.000 0.591 51 E N 0.621 120.851 120.200 0.050 0.000 2.160 51 E HA -0.181 4.169 4.350 0.001 0.000 0.195 51 E C 2.028 178.662 176.600 0.057 0.000 0.991 51 E CA 1.840 58.267 56.400 0.044 0.000 0.810 51 E CB -0.391 29.329 29.700 0.033 0.000 0.742 51 E HN 0.767 nan 8.360 nan 0.000 0.466 52 K N -0.116 120.322 120.400 0.064 0.000 2.147 52 K HA -0.120 4.200 4.320 0.001 0.000 0.205 52 K C 1.358 178.017 176.600 0.097 0.000 1.049 52 K CA 1.534 57.861 56.287 0.067 0.000 0.936 52 K CB -0.015 32.519 32.500 0.058 0.000 0.722 52 K HN 0.046 nan 8.250 nan 0.000 0.446 53 E N 0.792 121.074 120.200 0.137 0.000 2.498 53 E HA 0.017 4.367 4.350 0.001 0.000 0.203 53 E C 1.303 178.031 176.600 0.213 0.000 1.013 53 E CA -0.062 56.479 56.400 0.235 0.000 0.927 53 E CB 0.654 30.544 29.700 0.316 0.000 1.012 53 E HN 0.374 nan 8.360 nan 0.000 0.482 54 K N 1.753 122.223 120.400 0.116 0.000 2.032 54 K HA -0.244 4.077 4.320 0.001 0.000 0.209 54 K C 1.947 178.540 176.600 -0.013 0.000 1.048 54 K CA 1.704 58.022 56.287 0.051 0.000 0.927 54 K CB 0.151 32.669 32.500 0.030 0.000 0.712 54 K HN -0.132 nan 8.250 nan 0.000 0.441 55 E N 1.148 121.350 120.200 0.004 0.000 2.077 55 E HA -0.065 4.285 4.350 0.001 0.000 0.193 55 E C 0.714 177.265 176.600 -0.080 0.000 0.989 55 E CA 0.755 57.139 56.400 -0.027 0.000 0.800 55 E CB -0.235 29.465 29.700 0.001 0.000 0.746 55 E HN 0.232 nan 8.360 nan 0.000 0.452 59 K N 1.162 121.441 120.400 -0.201 0.000 2.097 59 K HA 0.223 4.544 4.320 0.001 0.000 0.206 59 K C 1.100 177.602 176.600 -0.164 0.000 1.049 59 K CA 1.014 57.212 56.287 -0.149 0.000 0.933 59 K CB -0.545 31.886 32.500 -0.116 0.000 0.717 59 K HN 0.451 nan 8.250 nan 0.000 0.442 63 K N 1.796 122.190 120.400 -0.010 0.000 2.032 63 K HA -0.089 4.232 4.320 0.001 0.000 0.209 63 K C 2.013 178.634 176.600 0.035 0.000 1.048 63 K CA 1.935 58.227 56.287 0.008 0.000 0.927 63 K CB -0.712 31.790 32.500 0.003 0.000 0.712 63 K HN 0.343 nan 8.250 nan 0.000 0.441 64 G N 1.292 110.124 108.800 0.054 0.000 2.418 64 G HA2 -0.218 3.742 3.960 0.001 0.000 0.217 64 G HA3 -0.218 3.742 3.960 0.001 0.000 0.217 64 G C 1.533 176.500 174.900 0.111 0.000 1.158 64 G CA 1.004 46.163 45.100 0.099 0.000 0.771 64 G HN 0.298 nan 8.290 nan 0.000 0.545 65 I N 0.182 120.802 120.570 0.083 0.000 2.179 65 I HA -0.216 3.955 4.170 0.001 0.000 0.242 65 I C 2.836 178.961 176.117 0.012 0.000 1.088 65 I CA 1.506 62.826 61.300 0.033 0.000 1.357 65 I CB -0.188 37.800 38.000 -0.021 0.000 1.051 65 I HN 0.188 nan 8.210 nan 0.000 0.409 66 Q N 1.263 121.072 119.800 0.015 0.000 2.124 66 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 66 Q C 1.884 177.900 176.000 0.027 0.000 0.977 66 Q CA 1.755 57.565 55.803 0.011 0.000 0.850 66 Q CB -0.207 28.536 28.738 0.009 0.000 0.901 66 Q HN 0.391 nan 8.270 nan 0.000 0.429 67 N N 0.186 118.913 118.700 0.045 0.000 2.166 67 N HA -0.171 4.569 4.740 0.001 0.000 0.186 67 N C 1.521 177.073 175.510 0.069 0.000 1.019 67 N CA 1.394 54.478 53.050 0.057 0.000 0.856 67 N CB -0.285 38.244 38.487 0.070 0.000 0.993 67 N HN 0.334 nan 8.380 nan 0.000 0.426 68 E N 0.958 121.214 120.200 0.093 0.000 2.051 68 E HA -0.009 4.341 4.350 0.001 0.000 0.192 68 E C 1.977 178.614 176.600 0.062 0.000 0.991 68 E CA 0.787 57.256 56.400 0.115 0.000 0.799 68 E CB -0.282 29.529 29.700 0.184 0.000 0.748 68 E HN 0.325 nan 8.360 nan 0.000 0.449 69 I N 0.964 121.548 120.570 0.023 0.000 2.264 69 I HA -0.268 3.902 4.170 0.001 0.000 0.248 69 I C 1.174 177.300 176.117 0.015 0.000 1.111 69 I CA 0.983 62.285 61.300 0.003 0.000 1.382 69 I CB -0.304 37.687 38.000 -0.014 0.000 1.060 69 I HN 0.111 nan 8.210 nan 0.000 0.418 70 N N 0.701 119.415 118.700 0.023 0.000 2.434 70 N HA -0.069 4.671 4.740 0.001 0.000 0.196 70 N C -0.212 175.315 175.510 0.029 0.000 1.183 70 N CA 0.513 53.576 53.050 0.023 0.000 0.849 70 N CB -0.333 38.168 38.487 0.023 0.000 0.992 70 N HN 0.242 nan 8.380 nan 0.000 0.460 71 D N -0.424 119.998 120.400 0.037 0.000 2.981 71 D HA -0.161 4.479 4.640 0.001 0.000 0.223 71 D C -0.324 176.001 176.300 0.042 0.000 1.151 71 D CA 0.475 54.498 54.000 0.039 0.000 0.827 71 D CB -1.389 39.428 40.800 0.028 0.000 1.101 71 D HN 0.337 nan 8.370 nan 0.000 0.426 72 N N -0.136 118.594 118.700 0.049 0.000 2.282 72 N HA 0.230 4.971 4.740 0.001 0.000 0.240 72 N C 0.915 176.463 175.510 0.063 0.000 1.182 72 N CA 0.465 53.544 53.050 0.049 0.000 0.874 72 N CB 1.169 39.682 38.487 0.043 0.000 1.126 72 N HN 0.320 nan 8.380 nan 0.000 0.516 73 G N -0.504 108.344 108.800 0.079 0.000 2.736 73 G HA2 0.518 4.479 3.960 0.001 0.000 0.229 73 G HA3 0.518 4.479 3.960 0.001 0.000 0.229 73 G C 0.641 175.589 174.900 0.079 0.000 1.380 73 G CA -0.358 44.804 45.100 0.103 0.000 1.040 73 G HN 0.114 nan 8.290 nan 0.000 0.568 74 L N -1.215 120.058 121.223 0.083 0.000 2.701 74 L HA 0.359 4.699 4.340 0.001 0.000 0.238 74 L C 0.134 177.007 176.870 0.004 0.000 1.106 74 L CA 0.246 55.100 54.840 0.024 0.000 0.898 74 L CB 0.298 42.349 42.059 -0.013 0.000 1.188 74 L HN 0.093 nan 8.230 nan 0.000 0.508 75 L N 0.851 122.106 121.223 0.053 0.000 2.892 75 L HA 0.275 4.615 4.340 0.001 0.000 0.251 75 L C -1.474 175.472 176.870 0.127 0.000 1.339 75 L CA -0.710 54.156 54.840 0.043 0.000 0.900 75 L CB 0.398 42.413 42.059 -0.074 0.000 1.246 75 L HN -0.187 nan 8.230 nan 0.000 0.524 76 P HA -0.125 nan 4.420 nan 0.000 0.220 76 P C 1.388 178.735 177.300 0.078 0.000 1.148 76 P CA 1.104 64.254 63.100 0.084 0.000 0.803 76 P CB 0.363 32.093 31.700 0.051 0.000 0.782 77 G N -0.552 108.289 108.800 0.067 0.000 2.848 77 G HA2 -0.035 3.925 3.960 0.001 0.000 0.208 77 G HA3 -0.035 3.925 3.960 0.001 0.000 0.208 77 G C 0.913 175.868 174.900 0.090 0.000 1.152 77 G CA 0.138 45.274 45.100 0.061 0.000 0.789 77 G HN 0.243 nan 8.290 nan 0.000 0.531 78 S N -0.663 115.132 115.700 0.157 0.000 2.741 78 S HA 0.220 4.690 4.470 0.001 0.000 0.247 78 S C 1.588 176.352 174.600 0.273 0.000 1.050 78 S CA -0.665 57.692 58.200 0.262 0.000 1.025 78 S CB 0.631 64.058 63.200 0.378 0.000 0.897 78 S HN 0.421 nan 8.310 nan 0.000 0.508 79 R N 2.403 122.982 120.500 0.133 0.000 2.127 79 R HA -0.145 4.195 4.340 0.001 0.000 0.238 79 R C 2.379 178.666 176.300 -0.020 0.000 1.134 79 R CA 1.603 57.740 56.100 0.062 0.000 0.975 79 R CB -0.072 30.245 30.300 0.029 0.000 0.865 79 R HN 0.452 nan 8.270 nan 0.000 0.447 80 Q N -0.560 119.181 119.800 -0.098 0.000 2.364 80 Q HA -0.194 4.146 4.340 0.001 0.000 0.209 80 Q C 0.477 176.361 176.000 -0.193 0.000 0.977 80 Q CA 1.457 57.145 55.803 -0.191 0.000 0.885 80 Q CB -0.201 28.360 28.738 -0.294 0.000 0.941 80 Q HN 0.558 nan 8.270 nan 0.000 0.464 81 H N -0.039 119.088 119.070 0.094 0.000 2.551 81 H HA 0.300 4.856 4.556 0.001 0.000 0.271 81 H C 1.844 177.126 175.328 -0.076 0.000 0.984 81 H CA -0.141 55.980 56.048 0.123 0.000 1.164 81 H CB 0.282 30.237 29.762 0.322 0.000 1.437 81 H HN 0.231 nan 8.280 nan 0.000 0.550 82 I N 0.532 120.996 120.570 -0.177 0.000 2.315 82 I HA -0.213 3.957 4.170 0.001 0.000 0.248 82 I C 2.627 178.623 176.117 -0.201 0.000 1.117 82 I CA 0.988 62.021 61.300 -0.445 0.000 1.404 82 I CB -0.135 37.649 38.000 -0.360 0.000 1.071 82 I HN 0.147 nan 8.210 nan 0.000 0.419 83 A N 0.963 123.735 122.820 -0.080 0.000 1.908 83 A HA -0.162 4.158 4.320 0.001 0.000 0.218 83 A C 2.439 180.047 177.584 0.040 0.000 1.181 83 A CA 1.994 54.016 52.037 -0.024 0.000 0.627 83 A CB -1.435 17.555 19.000 -0.017 0.000 0.818 83 A HN 0.466 nan 8.150 nan 0.000 0.445 84 G N -0.636 108.215 108.800 0.085 0.000 2.418 84 G HA2 0.015 3.975 3.960 0.001 0.000 0.217 84 G HA3 0.015 3.975 3.960 0.001 0.000 0.217 84 G C 1.733 176.721 174.900 0.147 0.000 1.158 84 G CA 1.400 46.602 45.100 0.170 0.000 0.771 84 G HN 0.808 nan 8.290 nan 0.000 0.545 85 A N 1.232 124.086 122.820 0.058 0.000 1.902 85 A HA -0.095 4.225 4.320 0.001 0.000 0.217 85 A C 2.279 179.879 177.584 0.027 0.000 1.181 85 A CA 1.860 53.921 52.037 0.040 0.000 0.623 85 A CB -0.442 18.512 19.000 -0.077 0.000 0.818 85 A HN 0.337 nan 8.150 nan 0.000 0.443 86 N N -1.346 117.357 118.700 0.005 0.000 2.166 86 N HA -0.167 4.574 4.740 0.001 0.000 0.186 86 N C 1.546 177.119 175.510 0.105 0.000 1.019 86 N CA 1.607 54.676 53.050 0.032 0.000 0.856 86 N CB -0.557 37.937 38.487 0.011 0.000 0.993 86 N HN 0.650 nan 8.380 nan 0.000 0.426 87 Y N 2.069 122.367 120.300 -0.004 0.000 2.200 87 Y HA -0.115 4.435 4.550 0.001 0.000 0.290 87 Y C 2.181 178.092 175.900 0.019 0.000 1.137 87 Y CA 1.343 59.449 58.100 0.009 0.000 1.163 87 Y CB -0.793 37.674 38.460 0.013 0.000 0.988 87 Y HN -0.027 nan 8.280 nan 0.000 0.518 88 T N 0.018 114.546 114.554 -0.043 0.000 2.720 88 T HA -0.184 4.166 4.350 0.001 0.000 0.268 88 T C 2.165 176.817 174.700 -0.080 0.000 1.037 88 T CA 1.758 63.781 62.100 -0.129 0.000 1.144 88 T CB -0.805 68.038 68.868 -0.041 0.000 0.864 88 T HN 0.217 nan 8.240 nan 0.000 0.444 89 V N 1.706 121.607 119.914 -0.021 0.000 2.332 89 V HA -0.158 3.962 4.120 0.001 0.000 0.248 89 V C 2.657 178.740 176.094 -0.019 0.000 1.055 89 V CA 1.603 63.894 62.300 -0.015 0.000 1.038 89 V CB -0.501 31.322 31.823 0.000 0.000 0.651 89 V HN 0.428 nan 8.190 nan 0.000 0.450 90 E N -0.161 120.040 120.200 0.001 0.000 2.150 90 E HA -0.012 4.338 4.350 0.001 0.000 0.193 90 E C 1.126 177.721 176.600 -0.008 0.000 0.985 90 E CA 0.473 56.886 56.400 0.022 0.000 0.814 90 E CB -0.180 29.577 29.700 0.094 0.000 0.752 90 E HN 0.550 nan 8.360 nan 0.000 0.466 94 Q N 0.686 120.492 119.800 0.009 0.000 2.245 94 Q HA 0.209 4.549 4.340 0.001 0.000 0.201 94 Q C 0.486 176.475 176.000 -0.018 0.000 0.955 94 Q CA 0.890 56.722 55.803 0.049 0.000 0.870 94 Q CB 0.334 29.159 28.738 0.144 0.000 0.945 94 Q HN 0.315 nan 8.270 nan 0.000 0.461 95 A N 2.825 125.539 122.820 -0.176 0.000 2.401 95 A HA 0.240 4.561 4.320 0.001 0.000 0.259 95 A C -1.401 176.052 177.584 -0.219 0.000 1.103 95 A CA -1.108 50.679 52.037 -0.416 0.000 0.789 95 A CB 0.274 18.895 19.000 -0.632 0.000 1.035 95 A HN -0.013 nan 8.150 nan 0.000 0.491 96 P HA -0.004 nan 4.420 nan 0.000 0.221 96 P C 0.043 177.288 177.300 -0.091 0.000 1.150 96 P CA 0.982 64.028 63.100 -0.089 0.000 0.800 96 P CB 0.090 31.762 31.700 -0.046 0.000 0.787 97 V N -0.799 119.024 119.914 -0.152 0.000 2.760 97 V HA 0.376 4.497 4.120 0.001 0.000 0.309 97 V C -0.435 175.564 176.094 -0.158 0.000 1.077 97 V CA -0.366 61.863 62.300 -0.118 0.000 0.910 97 V CB 2.392 34.140 31.823 -0.126 0.000 1.008 97 V HN -0.159 nan 8.190 nan 0.000 0.424 98 T N 5.404 119.901 114.554 -0.095 0.000 2.848 98 T HA 0.661 5.011 4.350 0.001 0.000 0.285 98 T C -0.548 174.100 174.700 -0.087 0.000 0.995 98 T CA -0.224 61.789 62.100 -0.146 0.000 0.970 98 T CB 1.205 69.978 68.868 -0.160 0.000 0.976 98 T HN 0.413 nan 8.240 nan 0.000 0.441 99 I N 3.278 123.750 120.570 -0.163 0.000 2.339 99 I HA 0.421 4.591 4.170 0.001 0.000 0.290 99 I C -0.648 175.389 176.117 -0.133 0.000 0.994 99 I CA -0.777 60.492 61.300 -0.052 0.000 1.191 99 I CB 1.014 38.969 38.000 -0.074 0.000 1.343 99 I HN 0.490 nan 8.210 nan 0.000 0.458 100 F N 6.216 126.216 119.950 0.083 0.000 2.396 100 F HA 0.381 4.908 4.527 0.001 0.000 0.343 100 F C 0.374 176.239 175.800 0.108 0.000 1.104 100 F CA -0.407 57.645 58.000 0.088 0.000 1.161 100 F CB 0.848 39.910 39.000 0.103 0.000 1.146 100 F HN 0.154 nan 8.300 nan 0.000 0.522 101 I N 5.468 126.156 120.570 0.197 0.000 2.362 101 I HA 0.376 4.546 4.170 0.001 0.000 0.289 101 I C -0.414 175.772 176.117 0.114 0.000 0.994 101 I CA -0.554 60.822 61.300 0.127 0.000 1.158 101 I CB 0.922 38.978 38.000 0.093 0.000 1.315 101 I HN 0.428 nan 8.210 nan 0.000 0.451 102 L N 5.119 126.360 121.223 0.029 0.000 2.322 102 L HA 0.520 4.860 4.340 0.001 0.000 0.269 102 L C 0.065 176.936 176.870 0.002 0.000 1.012 102 L CA -0.787 54.077 54.840 0.040 0.000 0.815 102 L CB 1.763 43.831 42.059 0.015 0.000 1.295 102 L HN 0.471 nan 8.230 nan 0.000 0.438 103 N N 1.429 120.147 118.700 0.031 0.000 2.558 103 N HA 0.224 4.964 4.740 0.001 0.000 0.242 103 N C 0.322 175.821 175.510 -0.018 0.000 0.979 103 N CA -0.213 52.836 53.050 -0.002 0.000 0.931 103 N CB 1.146 39.649 38.487 0.027 0.000 1.122 103 N HN 0.735 nan 8.380 nan 0.000 0.508 104 I N 3.065 123.599 120.570 -0.060 0.000 2.567 104 I HA -0.096 4.074 4.170 0.001 0.000 0.257 104 I C 0.742 176.848 176.117 -0.018 0.000 1.184 104 I CA 0.983 62.256 61.300 -0.045 0.000 1.451 104 I CB 0.328 38.283 38.000 -0.074 0.000 1.089 104 I HN 0.579 nan 8.210 nan 0.000 0.441 105 L N 0.596 121.800 121.223 -0.031 0.000 2.611 105 L HA 0.262 4.602 4.340 0.001 0.000 0.229 105 L C 1.018 177.934 176.870 0.077 0.000 1.137 105 L CA -0.306 54.551 54.840 0.028 0.000 0.901 105 L CB -0.492 41.529 42.059 -0.064 0.000 1.098 105 L HN 0.179 nan 8.230 nan 0.000 0.456 106 G N 0.512 109.340 108.800 0.047 0.000 2.356 106 G HA2 0.319 4.280 3.960 0.001 0.000 0.298 106 G HA3 0.319 4.280 3.960 0.001 0.000 0.298 106 G C -0.235 174.713 174.900 0.079 0.000 1.145 106 G CA -0.454 44.684 45.100 0.064 0.000 0.850 106 G HN -0.054 nan 8.290 nan 0.000 0.487 107 K N 1.128 121.574 120.400 0.076 0.000 2.118 107 K HA 0.252 4.572 4.320 0.001 0.000 0.264 107 K C 0.654 177.272 176.600 0.031 0.000 1.000 107 K CA -0.365 55.953 56.287 0.051 0.000 0.929 107 K CB 1.652 34.174 32.500 0.038 0.000 1.021 107 K HN 0.495 nan 8.250 nan 0.000 0.463 108 S N 1.819 117.536 115.700 0.028 0.000 2.558 108 S HA 0.024 4.495 4.470 0.001 0.000 0.288 108 S C -1.615 172.934 174.600 -0.085 0.000 1.318 108 S CA -1.034 57.171 58.200 0.008 0.000 1.056 108 S CB 0.327 63.539 63.200 0.020 0.000 0.853 108 S HN 0.278 nan 8.310 nan 0.000 0.505 109 P HA -0.026 nan 4.420 nan 0.000 0.225 109 P C 0.804 177.991 177.300 -0.189 0.000 1.148 109 P CA 0.976 63.906 63.100 -0.283 0.000 0.779 109 P CB 0.009 31.379 31.700 -0.549 0.000 0.780 110 L N -1.487 119.656 121.223 -0.133 0.000 2.492 110 L HA 0.070 4.410 4.340 0.001 0.000 0.223 110 L C 0.994 177.830 176.870 -0.056 0.000 1.132 110 L CA 0.431 55.223 54.840 -0.081 0.000 0.850 110 L CB -0.571 41.462 42.059 -0.043 0.000 0.966 110 L HN 0.021 nan 8.230 nan 0.000 0.454 111 E N 0.929 121.098 120.200 -0.052 0.000 2.313 111 E HA 0.226 4.577 4.350 0.001 0.000 0.272 111 E C -0.324 176.248 176.600 -0.048 0.000 1.038 111 E CA -0.678 55.699 56.400 -0.039 0.000 0.863 111 E CB 1.113 30.797 29.700 -0.025 0.000 1.060 111 E HN -0.089 nan 8.360 nan 0.000 0.402 112 K N 2.177 122.552 120.400 -0.041 0.000 2.174 112 K HA 0.400 4.720 4.320 0.001 0.000 0.275 112 K C -0.345 176.227 176.600 -0.045 0.000 1.015 112 K CA -0.276 55.983 56.287 -0.046 0.000 0.933 112 K CB 0.641 33.117 32.500 -0.041 0.000 1.025 112 K HN 0.420 nan 8.250 nan 0.000 0.463 113 L N 1.599 122.789 121.223 -0.055 0.000 2.346 113 L HA 0.291 4.632 4.340 0.001 0.000 0.276 113 L C 0.748 177.574 176.870 -0.073 0.000 1.006 113 L CA -0.919 53.886 54.840 -0.058 0.000 0.817 113 L CB 1.882 43.905 42.059 -0.060 0.000 1.272 113 L HN 0.695 nan 8.230 nan 0.000 0.421 114 S N 1.933 117.592 115.700 -0.068 0.000 2.589 114 S HA 0.231 4.702 4.470 0.001 0.000 0.265 114 S C -1.901 172.622 174.600 -0.128 0.000 1.342 114 S CA -0.892 57.261 58.200 -0.077 0.000 1.005 114 S CB 0.772 63.939 63.200 -0.054 0.000 0.909 114 S HN 0.433 nan 8.310 nan 0.000 0.555 115 P HA -0.139 nan 4.420 nan 0.000 0.216 115 P C 1.460 178.553 177.300 -0.345 0.000 1.153 115 P CA 1.532 64.442 63.100 -0.316 0.000 0.858 115 P CB 0.008 31.603 31.700 -0.175 0.000 0.789 116 E N -0.026 120.142 120.200 -0.052 0.000 2.077 116 E HA -0.221 4.129 4.350 0.001 0.000 0.193 116 E C 1.846 178.485 176.600 0.065 0.000 0.989 116 E CA 1.117 57.582 56.400 0.108 0.000 0.800 116 E CB -0.247 29.498 29.700 0.076 0.000 0.746 116 E HN 0.269 nan 8.360 nan 0.000 0.452 117 E N -0.087 120.104 120.200 -0.015 0.000 2.110 117 E HA -0.177 4.173 4.350 0.001 0.000 0.193 117 E C 2.268 178.896 176.600 0.048 0.000 0.988 117 E CA 0.603 57.013 56.400 0.017 0.000 0.804 117 E CB 0.063 29.751 29.700 -0.020 0.000 0.745 117 E HN 0.132 nan 8.360 nan 0.000 0.458 118 R N 0.183 120.629 120.500 -0.090 0.000 2.073 118 R HA -0.126 4.215 4.340 0.001 0.000 0.234 118 R C 2.207 178.484 176.300 -0.039 0.000 1.134 118 R CA 1.121 57.138 56.100 -0.138 0.000 0.952 118 R CB -0.728 29.388 30.300 -0.307 0.000 0.850 118 R HN 0.217 nan 8.270 nan 0.000 0.433 119 F N -0.143 119.847 119.950 0.067 0.000 2.126 119 F HA -0.218 4.310 4.527 0.001 0.000 0.299 119 F C 2.396 178.264 175.800 0.114 0.000 1.096 119 F CA 0.750 58.793 58.000 0.071 0.000 1.255 119 F CB -1.220 37.816 39.000 0.059 0.000 0.997 119 F HN 0.050 nan 8.300 nan 0.000 0.479 120 Y N 1.007 121.408 120.300 0.169 0.000 2.145 120 Y HA -0.165 4.385 4.550 0.001 0.000 0.286 120 Y C 1.677 177.613 175.900 0.060 0.000 1.145 120 Y CA 1.427 59.580 58.100 0.087 0.000 1.148 120 Y CB -0.677 37.814 38.460 0.052 0.000 0.981 120 Y HN 0.152 nan 8.280 nan 0.000 0.507 127 S N 1.326 117.118 115.700 0.153 0.000 2.359 127 S HA -0.099 4.372 4.470 0.001 0.000 0.224 127 S C 1.846 176.671 174.600 0.375 0.000 1.035 127 S CA 1.439 59.789 58.200 0.249 0.000 1.018 127 S CB -0.137 63.173 63.200 0.184 0.000 0.876 127 S HN 0.262 nan 8.310 nan 0.000 0.448 128 I N 1.473 122.240 120.570 0.328 0.000 2.315 128 I HA -0.115 4.056 4.170 0.001 0.000 0.248 128 I C 2.702 178.952 176.117 0.220 0.000 1.117 128 I CA 1.030 62.530 61.300 0.333 0.000 1.404 128 I CB -0.870 37.292 38.000 0.270 0.000 1.071 128 I HN 0.372 nan 8.210 nan 0.000 0.419 129 G N 0.695 109.659 108.800 0.274 0.000 2.440 129 G HA2 -0.279 3.681 3.960 0.001 0.000 0.218 129 G HA3 -0.279 3.681 3.960 0.001 0.000 0.218 129 G C 1.868 176.918 174.900 0.250 0.000 1.154 129 G CA 0.882 46.212 45.100 0.383 0.000 0.767 129 G HN 0.493 nan 8.290 nan 0.000 0.552 130 A N 1.147 124.063 122.820 0.160 0.000 1.902 130 A HA 0.241 4.561 4.320 0.001 0.000 0.217 130 A C 2.831 180.384 177.584 -0.053 0.000 1.181 130 A CA 2.305 54.389 52.037 0.079 0.000 0.623 130 A CB -0.797 18.259 19.000 0.094 0.000 0.818 130 A HN 0.805 nan 8.150 nan 0.000 0.443 131 A N 0.061 122.792 122.820 -0.148 0.000 1.877 131 A HA -0.105 4.216 4.320 0.001 0.000 0.216 131 A C 2.109 179.496 177.584 -0.328 0.000 1.186 131 A CA 1.627 53.432 52.037 -0.386 0.000 0.620 131 A CB -0.643 17.947 19.000 -0.684 0.000 0.822 131 A HN 0.505 nan 8.150 nan 0.000 0.443 132 I N -0.865 119.500 120.570 -0.343 0.000 2.394 132 I HA -0.236 3.935 4.170 0.001 0.000 0.251 132 I C 2.692 178.460 176.117 -0.582 0.000 1.136 132 I CA 1.563 62.469 61.300 -0.657 0.000 1.425 132 I CB -0.262 36.979 38.000 -1.264 0.000 1.079 132 I HN 0.389 nan 8.210 nan 0.000 0.425 133 Q N 1.383 121.030 119.800 -0.255 0.000 2.079 133 Q HA -0.092 4.248 4.340 0.001 0.000 0.200 133 Q C 0.999 176.950 176.000 -0.082 0.000 0.974 133 Q CA 1.270 57.069 55.803 -0.006 0.000 0.840 133 Q CB -0.134 28.704 28.738 0.167 0.000 0.898 133 Q HN 0.401 nan 8.270 nan 0.000 0.430 137 L N 1.991 123.179 121.223 -0.058 0.000 2.093 137 L HA -0.033 4.308 4.340 0.001 0.000 0.208 137 L C 2.365 179.202 176.870 -0.056 0.000 1.085 137 L CA 1.566 56.382 54.840 -0.040 0.000 0.755 137 L CB -0.754 41.287 42.059 -0.030 0.000 0.904 137 L HN 0.341 nan 8.230 nan 0.000 0.435 138 T N -0.044 114.459 114.554 -0.084 0.000 2.821 138 T HA -0.134 4.217 4.350 0.001 0.000 0.267 138 T C 2.060 176.708 174.700 -0.087 0.000 1.046 138 T CA 1.187 63.234 62.100 -0.088 0.000 1.139 138 T CB -0.195 68.603 68.868 -0.117 0.000 0.871 138 T HN 0.430 nan 8.240 nan 0.000 0.454 139 A N 1.176 123.933 122.820 -0.105 0.000 1.892 139 A HA -0.106 4.214 4.320 0.001 0.000 0.218 139 A C 2.581 180.124 177.584 -0.068 0.000 1.188 139 A CA 1.633 53.608 52.037 -0.105 0.000 0.631 139 A CB -1.161 17.768 19.000 -0.118 0.000 0.822 139 A HN 0.356 nan 8.150 nan 0.000 0.447 140 V N 0.040 119.926 119.914 -0.046 0.000 2.287 140 V HA -0.308 3.813 4.120 0.001 0.000 0.248 140 V C 2.390 178.476 176.094 -0.015 0.000 1.053 140 V CA 2.414 64.700 62.300 -0.022 0.000 1.027 140 V CB -0.949 30.866 31.823 -0.013 0.000 0.646 140 V HN 0.666 nan 8.190 nan 0.000 0.447 141 E N -0.113 120.073 120.200 -0.022 0.000 2.160 141 E HA -0.176 4.174 4.350 0.001 0.000 0.195 141 E C 1.886 178.483 176.600 -0.004 0.000 0.991 141 E CA 1.082 57.474 56.400 -0.014 0.000 0.810 141 E CB -0.152 29.535 29.700 -0.022 0.000 0.742 141 E HN 0.527 nan 8.360 nan 0.000 0.466 142 L N -0.632 120.584 121.223 -0.011 0.000 2.592 142 L HA 0.179 4.519 4.340 0.001 0.000 0.227 142 L C 1.256 178.161 176.870 0.059 0.000 1.127 142 L CA 0.257 55.104 54.840 0.011 0.000 0.884 142 L CB 0.172 42.220 42.059 -0.018 0.000 1.065 142 L HN 0.284 nan 8.230 nan 0.000 0.457 143 G N 0.312 109.143 108.800 0.051 0.000 2.143 143 G HA2 -0.260 3.700 3.960 0.001 0.000 0.249 143 G HA3 -0.260 3.700 3.960 0.001 0.000 0.249 143 G C 0.089 175.052 174.900 0.106 0.000 0.981 143 G CA -0.042 45.121 45.100 0.105 0.000 0.665 143 G HN 0.226 nan 8.290 nan 0.000 0.528 144 L N -0.195 121.005 121.223 -0.038 0.000 2.416 144 L HA 0.817 5.158 4.340 0.001 0.000 0.263 144 L C 1.158 177.994 176.870 -0.056 0.000 1.065 144 L CA -0.369 54.365 54.840 -0.176 0.000 0.798 144 L CB 1.491 43.356 42.059 -0.324 0.000 1.267 144 L HN 0.215 nan 8.230 nan 0.000 0.467 145 G N -0.687 108.109 108.800 -0.007 0.000 2.600 145 G HA2 0.700 4.660 3.960 0.001 0.000 0.303 145 G HA3 0.700 4.660 3.960 0.001 0.000 0.303 145 G C -1.343 173.631 174.900 0.124 0.000 1.253 145 G CA -0.257 44.876 45.100 0.055 0.000 0.974 145 G HN 0.637 nan 8.290 nan 0.000 0.483 146 S N -1.444 114.324 115.700 0.113 0.000 2.596 146 S HA 0.731 5.202 4.470 0.001 0.000 0.270 146 S C -1.831 172.846 174.600 0.129 0.000 1.155 146 S CA -0.756 57.503 58.200 0.098 0.000 0.827 146 S CB 1.961 65.144 63.200 -0.029 0.000 1.130 146 S HN 1.169 nan 8.310 nan 0.000 0.467 147 L N 1.905 123.187 121.223 0.098 0.000 2.406 147 L HA 0.614 4.954 4.340 0.001 0.000 0.272 147 L C -1.423 175.502 176.870 0.093 0.000 0.980 147 L CA -0.302 54.596 54.840 0.098 0.000 0.831 147 L CB 1.558 43.667 42.059 0.083 0.000 1.253 147 L HN 0.924 nan 8.230 nan 0.000 0.406 148 W N 7.348 128.606 121.300 -0.069 0.000 2.287 148 W HA 0.517 5.178 4.660 0.001 0.000 0.313 148 W C -1.093 175.364 176.519 -0.103 0.000 1.267 148 W CA -0.964 56.329 57.345 -0.086 0.000 1.201 148 W CB 0.961 30.382 29.460 -0.065 0.000 1.196 148 W HN 0.394 nan 8.180 nan 0.000 0.536 149 I N 6.801 127.544 120.570 0.288 0.000 2.468 149 I HA 0.127 4.297 4.170 0.001 0.000 0.285 149 I C 0.028 176.134 176.117 -0.019 0.000 1.039 149 I CA -0.396 60.938 61.300 0.057 0.000 1.074 149 I CB 1.623 39.593 38.000 -0.050 0.000 1.228 149 I HN 0.272 nan 8.210 nan 0.000 0.436 150 C N 2.616 121.827 119.300 -0.148 0.000 3.183 150 C HA 0.093 4.553 4.460 0.001 0.000 0.285 150 C C 1.747 176.506 174.990 -0.386 0.000 1.313 150 C CA -0.236 58.501 59.018 -0.468 0.000 1.711 150 C CB -0.780 26.646 27.740 -0.522 0.000 2.135 150 C HN 0.737 nan 8.230 nan 0.000 0.651 151 D N 1.789 122.130 120.400 -0.099 0.000 2.309 151 D HA -0.114 4.527 4.640 0.001 0.000 0.212 151 D C 2.257 178.654 176.300 0.162 0.000 0.968 151 D CA 1.185 55.257 54.000 0.119 0.000 0.882 151 D CB -0.132 40.771 40.800 0.172 0.000 0.918 151 D HN 0.475 nan 8.370 nan 0.000 0.503 152 V N -0.992 118.943 119.914 0.034 0.000 2.660 152 V HA -0.284 3.837 4.120 0.001 0.000 0.257 152 V C 1.856 178.107 176.094 0.262 0.000 1.088 152 V CA 1.239 63.623 62.300 0.139 0.000 1.106 152 V CB -1.292 30.621 31.823 0.151 0.000 0.686 152 V HN 0.068 nan 8.190 nan 0.000 0.481 153 Y N -0.061 120.327 120.300 0.147 0.000 2.403 153 Y HA 0.080 4.630 4.550 0.001 0.000 0.291 153 Y C 2.143 178.075 175.900 0.054 0.000 1.143 153 Y CA 0.436 58.595 58.100 0.100 0.000 1.257 153 Y CB -1.206 37.212 38.460 -0.069 0.000 0.984 153 Y HN 0.314 nan 8.280 nan 0.000 0.550 154 F N -0.711 119.397 119.950 0.264 0.000 2.641 154 F HA 0.080 4.607 4.527 0.001 0.000 0.298 154 F C 1.725 177.622 175.800 0.161 0.000 1.146 154 F CA 0.810 58.919 58.000 0.180 0.000 1.464 154 F CB -0.222 38.856 39.000 0.130 0.000 1.101 154 F HN -0.024 nan 8.300 nan 0.000 0.585 155 A N -2.155 120.865 122.820 0.333 0.000 2.674 155 A HA 0.188 4.509 4.320 0.001 0.000 0.286 155 A C 0.972 178.692 177.584 0.227 0.000 0.980 155 A CA -0.493 51.684 52.037 0.233 0.000 1.028 155 A CB -1.045 18.050 19.000 0.159 0.000 1.199 155 A HN 0.353 nan 8.150 nan 0.000 0.499 156 Y N 1.193 121.596 120.300 0.172 0.000 2.081 156 Y HA -0.310 4.240 4.550 0.001 0.000 0.280 156 Y C 2.345 178.315 175.900 0.117 0.000 1.163 156 Y CA 2.612 60.810 58.100 0.163 0.000 1.135 156 Y CB -0.061 38.469 38.460 0.117 0.000 0.970 156 Y HN 0.435 nan 8.280 nan 0.000 0.498 157 R N -0.312 120.332 120.500 0.241 0.000 2.075 157 R HA -0.144 4.196 4.340 0.001 0.000 0.232 157 R C 2.007 178.340 176.300 0.056 0.000 1.126 157 R CA 1.641 57.827 56.100 0.143 0.000 0.963 157 R CB -0.253 30.150 30.300 0.171 0.000 0.858 157 R HN 0.349 nan 8.270 nan 0.000 0.435 158 E N 0.773 121.018 120.200 0.075 0.000 2.077 158 E HA -0.131 4.219 4.350 0.001 0.000 0.193 158 E C 1.885 178.521 176.600 0.060 0.000 0.989 158 E CA 0.979 57.417 56.400 0.064 0.000 0.800 158 E CB -0.091 29.646 29.700 0.061 0.000 0.746 158 E HN 0.245 nan 8.360 nan 0.000 0.452 159 L N -0.302 120.935 121.223 0.024 0.000 2.109 159 L HA -0.136 4.204 4.340 0.001 0.000 0.207 159 L C 2.190 179.043 176.870 -0.028 0.000 1.086 159 L CA 0.566 55.413 54.840 0.012 0.000 0.760 159 L CB -0.223 41.828 42.059 -0.013 0.000 0.910 159 L HN 0.279 nan 8.230 nan 0.000 0.437 160 C N -0.320 118.899 119.300 -0.135 0.000 2.425 160 C HA -0.171 4.289 4.460 0.001 0.000 0.277 160 C C 2.733 177.686 174.990 -0.062 0.000 1.280 160 C CA 0.897 59.825 59.018 -0.150 0.000 1.744 160 C CB -0.635 26.966 27.740 -0.232 0.000 1.989 160 C HN 0.541 nan 8.230 nan 0.000 0.491 161 E N -0.746 119.450 120.200 -0.007 0.000 2.051 161 E HA -0.266 4.085 4.350 0.001 0.000 0.192 161 E C 1.998 178.618 176.600 0.033 0.000 0.991 161 E CA 1.433 57.844 56.400 0.019 0.000 0.799 161 E CB -0.248 29.482 29.700 0.049 0.000 0.748 161 E HN 0.772 nan 8.360 nan 0.000 0.449 162 W N 1.144 122.382 121.300 -0.105 0.000 2.358 162 W HA -0.134 4.526 4.660 0.001 0.000 0.303 162 W C 1.663 178.098 176.519 -0.141 0.000 1.208 162 W CA 1.305 58.581 57.345 -0.115 0.000 1.274 162 W CB -0.201 29.180 29.460 -0.131 0.000 1.138 162 W HN 0.065 nan 8.180 nan 0.000 0.515 163 L N 1.346 122.432 121.223 -0.229 0.000 2.478 163 L HA -0.084 4.256 4.340 0.001 0.000 0.223 163 L C 1.033 177.731 176.870 -0.287 0.000 1.140 163 L CA 0.906 55.514 54.840 -0.387 0.000 0.842 163 L CB -0.953 40.958 42.059 -0.246 0.000 0.953 163 L HN 0.071 nan 8.230 nan 0.000 0.452 164 N N 0.483 119.061 118.700 -0.204 0.000 2.738 164 N HA -0.188 4.552 4.740 0.001 0.000 0.249 164 N C -0.247 175.198 175.510 -0.107 0.000 1.047 164 N CA 0.990 53.955 53.050 -0.142 0.000 0.707 164 N CB -0.945 37.446 38.487 -0.161 0.000 0.937 164 N HN 0.273 nan 8.380 nan 0.000 0.545 165 T N -1.082 113.418 114.554 -0.090 0.000 2.893 165 T HA 0.412 4.763 4.350 0.001 0.000 0.291 165 T C 0.129 174.806 174.700 -0.039 0.000 1.028 165 T CA -0.606 61.455 62.100 -0.065 0.000 0.995 165 T CB 0.898 69.725 68.868 -0.069 0.000 1.051 165 T HN 0.099 nan 8.240 nan 0.000 0.470 166 D N 1.736 122.123 120.400 -0.021 0.000 2.349 166 D HA 0.208 4.848 4.640 0.001 0.000 0.214 166 D C 0.549 176.859 176.300 0.016 0.000 1.063 166 D CA 0.183 54.183 54.000 0.001 0.000 0.847 166 D CB 0.541 41.342 40.800 0.002 0.000 0.933 166 D HN 0.347 nan 8.370 nan 0.000 0.513 167 S N 0.455 116.159 115.700 0.006 0.000 2.614 167 S HA 0.086 4.556 4.470 0.001 0.000 0.265 167 S C 0.310 174.943 174.600 0.056 0.000 1.303 167 S CA -0.507 57.706 58.200 0.023 0.000 1.000 167 S CB 1.614 64.815 63.200 0.002 0.000 0.935 167 S HN 0.138 nan 8.310 nan 0.000 0.551 168 Q N 1.336 121.192 119.800 0.092 0.000 2.288 168 Q HA 0.266 4.607 4.340 0.001 0.000 0.258 168 Q C -1.021 175.090 176.000 0.185 0.000 0.957 168 Q CA -0.618 55.295 55.803 0.183 0.000 0.919 168 Q CB 0.460 29.294 28.738 0.161 0.000 1.185 168 Q HN 0.507 nan 8.270 nan 0.000 0.408 169 L N 5.490 126.840 121.223 0.211 0.000 2.361 169 L HA 0.082 4.422 4.340 0.001 0.000 0.278 169 L C -0.098 177.039 176.870 0.444 0.000 1.113 169 L CA 0.506 55.479 54.840 0.223 0.000 0.849 169 L CB 1.175 43.237 42.059 0.005 0.000 1.155 169 L HN 0.687 nan 8.230 nan 0.000 0.452 170 V N 4.764 124.888 119.914 0.350 0.000 2.672 170 V HA 0.590 4.711 4.120 0.001 0.000 0.242 170 V C 0.787 177.088 176.094 0.344 0.000 1.059 170 V CA 0.862 63.392 62.300 0.384 0.000 1.081 170 V CB -0.281 31.698 31.823 0.260 0.000 0.752 170 V HN 0.973 nan 8.190 nan 0.000 0.472 171 A N -1.042 121.907 122.820 0.215 0.000 2.544 171 A HA 0.856 5.176 4.320 0.001 0.000 0.291 171 A C -1.278 176.295 177.584 -0.020 0.000 1.055 171 A CA 0.089 52.181 52.037 0.091 0.000 0.651 171 A CB 0.740 19.868 19.000 0.213 0.000 1.296 171 A HN 0.687 nan 8.150 nan 0.000 0.431 172 A N -0.195 122.526 122.820 -0.165 0.000 2.384 172 A HA 0.888 5.209 4.320 0.001 0.000 0.312 172 A C -0.944 176.466 177.584 -0.289 0.000 1.113 172 A CA -0.370 51.420 52.037 -0.411 0.000 0.779 172 A CB 1.168 19.672 19.000 -0.827 0.000 1.307 172 A HN 1.856 nan 8.150 nan 0.000 0.436 173 I N 0.850 121.225 120.570 -0.325 0.000 2.478 173 I HA 0.433 4.603 4.170 0.001 0.000 0.287 173 I C -0.585 175.380 176.117 -0.253 0.000 1.042 173 I CA -0.091 61.049 61.300 -0.266 0.000 1.067 173 I CB 1.820 39.625 38.000 -0.326 0.000 1.233 173 I HN 0.546 nan 8.210 nan 0.000 0.431 174 S N 7.455 123.028 115.700 -0.212 0.000 2.554 174 S HA 0.704 5.174 4.470 0.001 0.000 0.278 174 S C -0.560 173.871 174.600 -0.281 0.000 1.242 174 S CA -0.498 57.547 58.200 -0.258 0.000 1.051 174 S CB 1.282 64.328 63.200 -0.257 0.000 0.986 174 S HN 0.442 nan 8.310 nan 0.000 0.502 175 L N 1.712 122.709 121.223 -0.377 0.000 2.422 175 L HA 0.895 5.236 4.340 0.001 0.000 0.264 175 L C 0.310 176.893 176.870 -0.478 0.000 0.984 175 L CA -0.476 54.160 54.840 -0.340 0.000 0.819 175 L CB 2.332 44.230 42.059 -0.269 0.000 1.330 175 L HN 0.865 nan 8.230 nan 0.000 0.410 176 G N 0.139 108.733 108.800 -0.345 0.000 2.349 176 G HA2 0.339 4.300 3.960 0.001 0.000 0.294 176 G HA3 0.339 4.300 3.960 0.001 0.000 0.294 176 G C -2.245 172.589 174.900 -0.109 0.000 1.380 176 G CA -0.641 44.303 45.100 -0.259 0.000 0.811 176 G HN 0.184 nan 8.290 nan 0.000 0.519 177 Y N 1.121 121.534 120.300 0.189 0.000 2.393 177 Y HA 0.404 4.955 4.550 0.001 0.000 0.338 177 Y C -1.730 174.265 175.900 0.158 0.000 1.029 177 Y CA -1.419 56.764 58.100 0.138 0.000 1.239 177 Y CB 1.056 39.559 38.460 0.070 0.000 1.170 177 Y HN 0.166 nan 8.280 nan 0.000 0.515 178 P HA 0.012 nan 4.420 nan 0.000 0.272 178 P C -0.116 177.172 177.300 -0.020 0.000 1.223 178 P CA -0.004 63.062 63.100 -0.056 0.000 0.784 178 P CB 0.809 32.462 31.700 -0.078 0.000 0.923 179 D N 0.155 120.491 120.400 -0.107 0.000 2.623 179 D HA 0.098 4.738 4.640 0.001 0.000 0.252 179 D C -0.405 175.855 176.300 -0.067 0.000 1.294 179 D CA -0.068 53.902 54.000 -0.050 0.000 0.824 179 D CB 0.264 41.053 40.800 -0.019 0.000 1.070 179 D HN 0.474 nan 8.370 nan 0.000 0.487 180 E N -1.335 118.811 120.200 -0.090 0.000 2.423 180 E HA 0.353 4.704 4.350 0.001 0.000 0.280 180 E C -0.993 175.573 176.600 -0.057 0.000 1.030 180 E CA -0.958 55.402 56.400 -0.066 0.000 0.812 180 E CB 1.220 30.875 29.700 -0.074 0.000 1.313 180 E HN -0.078 nan 8.360 nan 0.000 0.456 181 E N 1.715 121.894 120.200 -0.035 0.000 3.132 181 E HA 0.288 4.638 4.350 0.001 0.000 0.241 181 E C -2.402 174.187 176.600 -0.018 0.000 1.196 181 E CA -1.934 54.451 56.400 -0.024 0.000 0.869 181 E CB 0.859 30.550 29.700 -0.014 0.000 1.387 181 E HN 0.326 nan 8.360 nan 0.000 0.393 182 P HA 0.032 nan 4.420 nan 0.000 0.271 182 P C -0.413 176.883 177.300 -0.006 0.000 1.218 182 P CA -0.221 62.872 63.100 -0.012 0.000 0.780 182 P CB 0.945 32.638 31.700 -0.011 0.000 0.901 183 S N 1.911 117.609 115.700 -0.003 0.000 2.600 183 S HA 0.197 4.667 4.470 0.001 0.000 0.265 183 S C 0.360 174.961 174.600 0.001 0.000 1.325 183 S CA -0.867 57.333 58.200 -0.001 0.000 1.002 183 S CB 0.500 63.700 63.200 0.000 0.000 0.921 183 S HN 0.447 nan 8.310 nan 0.000 0.554 184 R N 0.530 121.032 120.500 0.002 0.000 2.583 184 R HA 0.062 4.402 4.340 0.001 0.000 0.274 184 R C -0.213 176.089 176.300 0.003 0.000 0.998 184 R CA 0.026 56.127 56.100 0.003 0.000 1.081 184 R CB 0.240 30.542 30.300 0.004 0.000 0.940 184 R HN 0.527 nan 8.270 nan 0.000 0.413 185 R N 3.951 124.453 120.500 0.003 0.000 2.560 185 R HA 0.257 4.597 4.340 0.001 0.000 0.270 185 R C -2.096 174.205 176.300 0.002 0.000 1.074 185 R CA -1.524 54.577 56.100 0.003 0.000 1.140 185 R CB 0.104 30.405 30.300 0.002 0.000 1.073 185 R HN 0.522 nan 8.270 nan 0.000 0.527 186 P HA 0.123 nan 4.420 nan 0.000 0.266 186 P C -0.792 176.507 177.300 -0.000 0.000 1.195 186 P CA 0.261 63.362 63.100 0.002 0.000 0.768 186 P CB 0.670 32.371 31.700 0.003 0.000 0.838 187 R N 1.766 122.266 120.500 0.001 0.000 2.673 187 R HA 0.450 4.790 4.340 0.001 0.000 0.281 187 R C -0.215 176.087 176.300 0.004 0.000 0.991 187 R CA -1.081 55.019 56.100 0.000 0.000 0.896 187 R CB 1.033 31.334 30.300 0.002 0.000 1.201 187 R HN 0.433 nan 8.270 nan 0.000 0.457 188 L N 1.972 123.197 121.223 0.003 0.000 2.492 188 L HA 0.051 4.392 4.340 0.001 0.000 0.280 188 L C 1.029 177.906 176.870 0.012 0.000 1.240 188 L CA 0.449 55.293 54.840 0.007 0.000 0.831 188 L CB 0.151 42.212 42.059 0.004 0.000 1.100 188 L HN 0.298 nan 8.230 nan 0.000 0.505 189 Q N 0.535 120.347 119.800 0.019 0.000 2.180 189 Q HA 0.143 4.483 4.340 0.001 0.000 0.241 189 Q C 0.871 176.894 176.000 0.038 0.000 0.970 189 Q CA -0.848 54.971 55.803 0.028 0.000 0.919 189 Q CB 1.164 29.920 28.738 0.030 0.000 1.222 189 Q HN 0.468 nan 8.270 nan 0.000 0.482 190 L N 1.442 122.697 121.223 0.054 0.000 2.013 190 L HA -0.218 4.122 4.340 0.001 0.000 0.212 190 L C 1.950 178.877 176.870 0.094 0.000 1.073 190 L CA 2.945 57.831 54.840 0.078 0.000 0.753 190 L CB -1.310 40.819 42.059 0.117 0.000 0.890 190 L HN 0.870 nan 8.230 nan 0.000 0.432 191 S N -1.630 114.129 115.700 0.099 0.000 2.481 191 S HA -0.117 4.353 4.470 0.001 0.000 0.231 191 S C 1.449 176.091 174.600 0.070 0.000 0.996 191 S CA 0.743 59.009 58.200 0.110 0.000 0.942 191 S CB -0.446 62.810 63.200 0.094 0.000 0.768 191 S HN 0.490 nan 8.310 nan 0.000 0.520 192 D N 1.664 122.092 120.400 0.046 0.000 2.224 192 D HA -0.018 4.622 4.640 0.001 0.000 0.205 192 D C 1.835 178.146 176.300 0.018 0.000 0.965 192 D CA 1.462 55.480 54.000 0.029 0.000 0.852 192 D CB 0.159 40.971 40.800 0.020 0.000 0.947 192 D HN 0.620 nan 8.370 nan 0.000 0.494 193 V N -3.021 116.901 119.914 0.013 0.000 3.432 193 V HA 0.298 4.419 4.120 0.001 0.000 0.298 193 V C 0.264 176.334 176.094 -0.041 0.000 1.464 193 V CA -0.118 62.175 62.300 -0.012 0.000 1.046 193 V CB 0.619 32.432 31.823 -0.017 0.000 0.887 193 V HN -0.195 nan 8.190 nan 0.000 0.441 194 T N 1.661 116.194 114.554 -0.034 0.000 2.848 194 T HA 0.550 4.900 4.350 0.001 0.000 0.285 194 T C -0.875 173.767 174.700 -0.096 0.000 0.995 194 T CA -0.143 61.876 62.100 -0.135 0.000 0.970 194 T CB 2.495 71.259 68.868 -0.173 0.000 0.976 194 T HN 0.565 nan 8.240 nan 0.000 0.441 195 E N 2.069 122.160 120.200 -0.181 0.000 2.195 195 E HA 0.417 4.768 4.350 0.001 0.000 0.271 195 E C -1.445 175.040 176.600 -0.192 0.000 0.923 195 E CA -0.888 55.474 56.400 -0.065 0.000 0.790 195 E CB 1.247 30.929 29.700 -0.029 0.000 1.155 195 E HN 0.572 nan 8.360 nan 0.000 0.402 196 W N 3.814 125.117 121.300 0.004 0.000 2.417 196 W HA 0.457 5.118 4.660 0.000 0.000 0.315 196 W C 0.223 176.744 176.519 0.004 0.000 1.045 196 W CA -0.547 56.800 57.345 0.004 0.000 1.221 196 W CB 1.303 30.765 29.460 0.003 0.000 1.309 196 W HN 0.370 nan 8.180 nan 0.000 0.453 197 R N 0.000 120.604 120.500 0.173 0.000 2.786 197 R HA 0.000 4.340 4.340 0.001 0.000 0.208 197 R CA 0.000 56.169 56.100 0.116 0.000 0.921 197 R CB 0.000 30.333 30.300 0.055 0.000 0.687 197 R HN 0.000 nan 8.270 nan 0.000 0.535