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 3o2d_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKVVLGKKGD TVELTcTASQ KKSIQFHWKN SNQIKILGNQ GSFLTKGPSK DATA SEQUENCE LNDRADSRRS LWDQGNFPLI IKNLKIEDSD TYIcEVEDQK EEVQLLVFGL DATA SEQUENCE TANSDTHLLQ GQSLTLTLES PPGSSPSVQc RSPRGKNIQG GKTLSVSQLE DATA SEQUENCE LQDSGTWTcT VLQNQKKVEF KIDIVVLA 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.632 176.600 0.053 0.000 0.988 1 K CA 0.000 56.313 56.287 0.043 0.000 0.838 1 K CB 0.000 32.523 32.500 0.039 0.000 1.064 2 K N 2.347 122.788 120.400 0.067 0.000 2.270 2 K HA 0.336 4.650 4.320 -0.010 0.000 0.276 2 K C -0.820 175.829 176.600 0.083 0.000 1.023 2 K CA -0.061 56.269 56.287 0.073 0.000 0.955 2 K CB 1.600 34.150 32.500 0.083 0.000 0.975 2 K HN -0.003 nan 8.250 nan 0.000 0.471 3 V N 3.556 123.515 119.914 0.075 0.000 2.487 3 V HA 0.297 4.411 4.120 -0.010 0.000 0.298 3 V C -0.490 175.652 176.094 0.081 0.000 1.028 3 V CA -0.892 61.458 62.300 0.084 0.000 0.860 3 V CB 1.916 33.787 31.823 0.080 0.000 0.991 3 V HN 0.420 nan 8.190 nan 0.000 0.427 4 V N 5.985 125.953 119.914 0.090 0.000 2.540 4 V HA 0.490 4.604 4.120 -0.010 0.000 0.302 4 V C -0.253 175.898 176.094 0.094 0.000 1.035 4 V CA -0.588 61.757 62.300 0.075 0.000 0.873 4 V CB 1.945 33.800 31.823 0.055 0.000 0.992 4 V HN 0.611 nan 8.190 nan 0.000 0.428 5 L N 4.221 125.503 121.223 0.099 0.000 2.289 5 L HA 0.771 5.105 4.340 -0.010 0.000 0.285 5 L C 0.707 177.635 176.870 0.098 0.000 1.049 5 L CA -0.044 54.885 54.840 0.149 0.000 0.804 5 L CB 1.490 43.656 42.059 0.177 0.000 1.195 5 L HN 0.793 nan 8.230 nan 0.000 0.428 6 G N 2.648 111.515 108.800 0.112 0.000 2.600 6 G HA2 0.571 4.525 3.960 -0.010 0.000 0.303 6 G HA3 0.571 4.525 3.960 -0.010 0.000 0.303 6 G C -1.178 173.780 174.900 0.096 0.000 1.253 6 G CA -0.614 44.520 45.100 0.056 0.000 0.974 6 G HN 0.459 nan 8.290 nan 0.000 0.483 7 K N 0.628 121.053 120.400 0.042 0.000 2.164 7 K HA 0.292 4.606 4.320 -0.010 0.000 0.258 7 K C -0.143 176.529 176.600 0.120 0.000 0.951 7 K CA -0.797 55.549 56.287 0.097 0.000 0.844 7 K CB 2.526 34.981 32.500 -0.074 0.000 1.099 7 K HN 0.453 nan 8.250 nan 0.000 0.435 8 K N 0.680 121.195 120.400 0.191 0.000 2.524 8 K HA -0.094 4.220 4.320 -0.010 0.000 0.279 8 K C 0.801 177.461 176.600 0.099 0.000 0.993 8 K CA 1.506 57.868 56.287 0.125 0.000 1.030 8 K CB 0.112 32.691 32.500 0.130 0.000 0.891 8 K HN 0.842 nan 8.250 nan 0.000 0.488 9 G N 3.206 112.040 108.800 0.058 0.000 2.304 9 G HA2 -0.250 3.704 3.960 -0.010 0.000 0.252 9 G HA3 -0.250 3.704 3.960 -0.010 0.000 0.252 9 G C 0.037 174.955 174.900 0.029 0.000 1.014 9 G CA 0.521 45.647 45.100 0.043 0.000 0.619 9 G HN 0.714 nan 8.290 nan 0.000 0.525 10 D N 0.182 120.599 120.400 0.027 0.000 2.478 10 D HA 0.635 5.269 4.640 -0.010 0.000 0.274 10 D C 0.531 176.825 176.300 -0.010 0.000 1.234 10 D CA 0.497 54.500 54.000 0.005 0.000 1.069 10 D CB 0.437 41.233 40.800 -0.007 0.000 1.113 10 D HN 0.108 nan 8.370 nan 0.000 0.571 11 T N -0.217 114.323 114.554 -0.023 0.000 2.876 11 T HA 0.580 4.924 4.350 -0.010 0.000 0.289 11 T C -0.550 174.121 174.700 -0.049 0.000 1.014 11 T CA -0.709 61.369 62.100 -0.038 0.000 0.986 11 T CB 1.450 70.298 68.868 -0.034 0.000 1.021 11 T HN 0.232 nan 8.240 nan 0.000 0.458 12 V N 0.388 120.260 119.914 -0.071 0.000 2.914 12 V HA 0.776 4.890 4.120 -0.010 0.000 0.314 12 V C -0.739 175.289 176.094 -0.109 0.000 1.084 12 V CA -1.097 61.155 62.300 -0.081 0.000 0.963 12 V CB 2.102 33.873 31.823 -0.086 0.000 1.025 12 V HN 0.912 nan 8.190 nan 0.000 0.432 13 E N 2.587 122.732 120.200 -0.093 0.000 2.145 13 E HA 0.569 4.913 4.350 -0.010 0.000 0.262 13 E C -1.339 175.198 176.600 -0.104 0.000 0.883 13 E CA -0.707 55.632 56.400 -0.101 0.000 0.748 13 E CB 1.501 31.169 29.700 -0.054 0.000 1.140 13 E HN 0.800 nan 8.360 nan 0.000 0.417 14 L N 4.278 125.384 121.223 -0.194 0.000 2.276 14 L HA 0.357 4.691 4.340 -0.010 0.000 0.286 14 L C 0.563 177.451 176.870 0.030 0.000 1.061 14 L CA -0.706 54.047 54.840 -0.144 0.000 0.807 14 L CB 1.073 42.901 42.059 -0.385 0.000 1.177 14 L HN 0.583 nan 8.230 nan 0.000 0.429 15 T N -0.879 113.771 114.554 0.161 0.000 2.922 15 T HA 0.478 4.822 4.350 -0.010 0.000 0.285 15 T C -0.367 174.542 174.700 0.349 0.000 1.005 15 T CA -0.739 61.487 62.100 0.211 0.000 1.061 15 T CB 1.886 70.812 68.868 0.098 0.000 1.007 15 T HN 0.665 nan 8.240 nan 0.000 0.502 16 c N 2.555 121.304 118.600 0.247 0.000 2.716 16 c HA 0.666 5.229 4.570 -0.010 0.000 0.366 16 c C -0.486 173.624 174.090 0.034 0.000 1.073 16 c CA -0.242 56.160 56.329 0.121 0.000 1.260 16 c CB 0.286 42.819 42.510 0.039 0.000 1.755 16 c HN 1.111 nan 8.230 nan 0.000 0.475 17 T N 4.420 118.981 114.554 0.012 0.000 2.856 17 T HA 0.771 5.115 4.350 -0.010 0.000 0.283 17 T C -0.005 174.721 174.700 0.044 0.000 1.008 17 T CA -0.252 61.837 62.100 -0.019 0.000 0.997 17 T CB 1.720 70.570 68.868 -0.030 0.000 0.992 17 T HN 1.102 nan 8.240 nan 0.000 0.454 18 A N 1.397 124.272 122.820 0.092 0.000 2.303 18 A HA 0.612 4.926 4.320 -0.010 0.000 0.317 18 A C 1.548 179.161 177.584 0.048 0.000 1.149 18 A CA -0.298 51.810 52.037 0.117 0.000 0.822 18 A CB 0.569 19.723 19.000 0.257 0.000 1.131 18 A HN 0.950 nan 8.150 nan 0.000 0.493 19 S N 1.049 116.768 115.700 0.033 0.000 2.382 19 S HA -0.153 4.311 4.470 -0.010 0.000 0.228 19 S C 1.018 175.632 174.600 0.024 0.000 1.027 19 S CA 1.457 59.668 58.200 0.018 0.000 0.991 19 S CB -0.416 62.791 63.200 0.012 0.000 0.823 19 S HN 0.787 nan 8.310 nan 0.000 0.469 20 Q N 1.960 121.785 119.800 0.041 0.000 2.311 20 Q HA 0.307 4.641 4.340 -0.010 0.000 0.272 20 Q C -0.532 175.498 176.000 0.051 0.000 1.012 20 Q CA 0.667 56.498 55.803 0.048 0.000 0.891 20 Q CB 0.729 29.504 28.738 0.062 0.000 1.201 20 Q HN 0.417 nan 8.270 nan 0.000 0.391 21 K N 2.612 123.032 120.400 0.033 0.000 2.811 21 K HA 0.228 4.542 4.320 -0.010 0.000 0.217 21 K C -0.248 176.373 176.600 0.035 0.000 1.115 21 K CA -0.200 56.097 56.287 0.016 0.000 1.179 21 K CB 0.481 32.982 32.500 0.001 0.000 0.994 21 K HN 0.255 nan 8.250 nan 0.000 0.464 22 K N -0.106 120.338 120.400 0.073 0.000 2.409 22 K HA 0.324 4.638 4.320 -0.010 0.000 0.252 22 K C -0.959 175.749 176.600 0.180 0.000 1.036 22 K CA -0.618 55.727 56.287 0.097 0.000 0.871 22 K CB 2.110 34.656 32.500 0.076 0.000 1.374 22 K HN -0.089 nan 8.250 nan 0.000 0.459 23 S N 1.882 117.701 115.700 0.197 0.000 2.422 23 S HA 0.399 4.863 4.470 -0.010 0.000 0.283 23 S C 0.033 174.751 174.600 0.197 0.000 1.163 23 S CA -0.642 57.737 58.200 0.298 0.000 1.054 23 S CB -0.819 62.560 63.200 0.298 0.000 0.967 23 S HN 0.393 nan 8.310 nan 0.000 0.499 24 I N 1.908 122.574 120.570 0.161 0.000 3.206 24 I HA 0.584 4.748 4.170 -0.010 0.000 0.313 24 I C -0.226 175.765 176.117 -0.210 0.000 1.103 24 I CA -1.444 59.846 61.300 -0.017 0.000 0.985 24 I CB 1.457 39.451 38.000 -0.009 0.000 1.240 24 I HN 0.374 nan 8.210 nan 0.000 0.464 25 Q N 1.583 121.272 119.800 -0.185 0.000 2.394 25 Q HA 0.502 4.836 4.340 -0.010 0.000 0.248 25 Q C -1.406 174.420 176.000 -0.291 0.000 0.992 25 Q CA -0.178 55.481 55.803 -0.239 0.000 0.888 25 Q CB 0.989 29.630 28.738 -0.161 0.000 1.257 25 Q HN 0.601 nan 8.270 nan 0.000 0.462 26 F N 0.916 120.558 119.950 -0.513 0.000 2.713 26 F HA 0.598 5.120 4.527 -0.009 0.000 0.311 26 F C -1.648 174.014 175.800 -0.231 0.000 1.141 26 F CA -0.986 56.710 58.000 -0.507 0.000 0.939 26 F CB 1.352 39.824 39.000 -0.880 0.000 1.325 26 F HN 0.691 nan 8.300 nan 0.000 0.453 27 H N -1.260 117.585 119.070 -0.375 0.000 3.042 27 H HA 0.408 4.958 4.556 -0.010 0.000 0.346 27 H C -2.547 172.733 175.328 -0.081 0.000 1.294 27 H CA -1.402 54.455 56.048 -0.318 0.000 1.141 27 H CB 1.282 30.898 29.762 -0.243 0.000 1.872 27 H HN 0.908 nan 8.280 nan 0.000 0.541 28 W N 2.077 123.434 121.300 0.096 0.000 2.666 28 W HA 0.538 5.192 4.660 -0.010 0.000 0.334 28 W C -0.124 176.492 176.519 0.162 0.000 1.051 28 W CA -0.447 56.971 57.345 0.122 0.000 1.224 28 W CB 2.104 31.673 29.460 0.181 0.000 1.405 28 W HN 0.740 nan 8.180 nan 0.000 0.513 29 K N 1.299 121.961 120.400 0.437 0.000 2.522 29 K HA 0.553 4.866 4.320 -0.010 0.000 0.275 29 K C -0.805 175.979 176.600 0.308 0.000 1.006 29 K CA -0.986 55.496 56.287 0.325 0.000 0.890 29 K CB 1.303 33.938 32.500 0.224 0.000 1.475 29 K HN 0.499 nan 8.250 nan 0.000 0.441 30 N N -0.799 118.001 118.700 0.167 0.000 2.491 30 N HA 0.073 4.807 4.740 -0.010 0.000 0.279 30 N C 0.784 176.262 175.510 -0.053 0.000 1.236 30 N CA -0.049 52.977 53.050 -0.040 0.000 0.982 30 N CB 0.780 39.210 38.487 -0.094 0.000 1.194 30 N HN 0.708 nan 8.380 nan 0.000 0.582 31 S N -1.319 114.301 115.700 -0.134 0.000 2.399 31 S HA -0.194 4.270 4.470 -0.010 0.000 0.231 31 S C 1.109 175.686 174.600 -0.038 0.000 1.022 31 S CA 0.923 59.078 58.200 -0.075 0.000 0.983 31 S CB -0.807 62.336 63.200 -0.095 0.000 0.803 31 S HN 0.742 nan 8.310 nan 0.000 0.480 32 N N 0.697 119.374 118.700 -0.039 0.000 2.501 32 N HA -0.077 4.657 4.740 -0.010 0.000 0.195 32 N C -0.147 175.366 175.510 0.004 0.000 1.213 32 N CA 0.372 53.412 53.050 -0.016 0.000 0.864 32 N CB -0.110 38.367 38.487 -0.017 0.000 0.999 32 N HN 0.221 nan 8.380 nan 0.000 0.454 33 Q N -1.011 118.797 119.800 0.014 0.000 2.324 33 Q HA -0.201 4.133 4.340 -0.010 0.000 0.200 33 Q C -0.207 175.823 176.000 0.050 0.000 0.645 33 Q CA 0.916 56.739 55.803 0.034 0.000 1.377 33 Q CB -1.666 27.085 28.738 0.022 0.000 1.486 33 Q HN 0.502 nan 8.270 nan 0.000 0.796 34 I N 1.908 122.508 120.570 0.049 0.000 2.556 34 I HA 0.017 4.181 4.170 -0.010 0.000 0.284 34 I C 1.168 177.342 176.117 0.094 0.000 1.114 34 I CA 0.150 61.485 61.300 0.057 0.000 1.418 34 I CB 0.450 38.479 38.000 0.048 0.000 1.394 34 I HN -0.155 nan 8.210 nan 0.000 0.552 35 K N 6.780 127.231 120.400 0.085 0.000 2.379 35 K HA 0.126 4.439 4.320 -0.010 0.000 0.284 35 K C 0.585 177.263 176.600 0.130 0.000 1.044 35 K CA -0.249 56.109 56.287 0.117 0.000 0.974 35 K CB 0.842 33.378 32.500 0.059 0.000 0.962 35 K HN 0.508 nan 8.250 nan 0.000 0.474 36 I N 3.743 124.430 120.570 0.194 0.000 2.368 36 I HA -0.050 4.113 4.170 -0.010 0.000 0.238 36 I C 0.816 177.022 176.117 0.148 0.000 1.076 36 I CA 0.730 62.137 61.300 0.178 0.000 1.397 36 I CB -1.115 37.018 38.000 0.221 0.000 1.141 36 I HN 0.564 nan 8.210 nan 0.000 0.430 37 L N -2.322 119.016 121.223 0.191 0.000 2.794 37 L HA 0.886 5.220 4.340 -0.010 0.000 0.261 37 L C -0.749 176.161 176.870 0.066 0.000 0.989 37 L CA -0.317 54.603 54.840 0.133 0.000 0.900 37 L CB 1.389 43.546 42.059 0.163 0.000 1.473 37 L HN 0.157 nan 8.230 nan 0.000 0.414 38 G N 0.249 108.979 108.800 -0.117 0.000 2.677 38 G HA2 0.660 4.614 3.960 -0.010 0.000 0.283 38 G HA3 0.660 4.614 3.960 -0.010 0.000 0.283 38 G C -2.020 172.605 174.900 -0.459 0.000 1.221 38 G CA -0.074 44.730 45.100 -0.494 0.000 0.851 38 G HN 1.246 nan 8.290 nan 0.000 0.504 39 N N -0.558 117.846 118.700 -0.493 0.000 2.396 39 N HA 0.459 5.193 4.740 -0.010 0.000 0.275 39 N C -1.731 173.707 175.510 -0.120 0.000 1.218 39 N CA -0.780 52.121 53.050 -0.248 0.000 0.812 39 N CB 2.062 40.326 38.487 -0.371 0.000 1.592 39 N HN 0.311 nan 8.380 nan 0.000 0.480 40 Q N 0.684 120.509 119.800 0.041 0.000 2.339 40 Q HA 0.524 4.858 4.340 -0.010 0.000 0.268 40 Q C 0.889 176.965 176.000 0.128 0.000 1.027 40 Q CA 0.170 56.018 55.803 0.076 0.000 0.759 40 Q CB 1.191 30.002 28.738 0.121 0.000 1.244 40 Q HN 1.059 nan 8.270 nan 0.000 0.464 41 G N 2.722 111.556 108.800 0.058 0.000 2.565 41 G HA2 -0.356 3.598 3.960 -0.010 0.000 0.295 41 G HA3 -0.356 3.598 3.960 -0.010 0.000 0.295 41 G C 0.314 175.284 174.900 0.117 0.000 1.165 41 G CA 0.517 45.642 45.100 0.042 0.000 0.977 41 G HN 0.837 nan 8.290 nan 0.000 0.546 42 S N -0.241 115.516 115.700 0.095 0.000 2.588 42 S HA 0.604 5.068 4.470 -0.010 0.000 0.245 42 S C 0.086 174.876 174.600 0.315 0.000 1.021 42 S CA -0.323 58.100 58.200 0.372 0.000 1.006 42 S CB -0.072 63.286 63.200 0.263 0.000 0.830 42 S HN 0.513 nan 8.310 nan 0.000 0.468 43 F N 2.129 122.242 119.950 0.271 0.000 2.390 43 F HA 0.414 4.935 4.527 -0.011 0.000 0.361 43 F C 0.182 176.115 175.800 0.222 0.000 1.124 43 F CA -1.305 56.812 58.000 0.196 0.000 1.149 43 F CB 0.841 39.903 39.000 0.104 0.000 1.160 43 F HN 0.174 nan 8.300 nan 0.000 0.501 44 L N 5.630 127.152 121.223 0.499 0.000 2.361 44 L HA 0.273 4.607 4.340 -0.010 0.000 0.278 44 L C 0.144 177.133 176.870 0.198 0.000 1.113 44 L CA 0.169 55.239 54.840 0.384 0.000 0.849 44 L CB 0.491 42.813 42.059 0.438 0.000 1.155 44 L HN 0.567 nan 8.230 nan 0.000 0.452 45 T N 2.449 117.067 114.554 0.107 0.000 2.779 45 T HA 0.506 4.850 4.350 -0.010 0.000 0.280 45 T C -0.029 174.698 174.700 0.045 0.000 0.987 45 T CA -0.985 61.145 62.100 0.050 0.000 0.966 45 T CB 1.066 69.939 68.868 0.008 0.000 0.933 45 T HN 0.576 nan 8.240 nan 0.000 0.442 46 K N 1.545 121.975 120.400 0.050 0.000 2.107 46 K HA 0.650 4.963 4.320 -0.010 0.000 0.251 46 K C 0.764 177.384 176.600 0.033 0.000 1.012 46 K CA -0.761 55.557 56.287 0.052 0.000 0.920 46 K CB 1.065 33.597 32.500 0.054 0.000 1.033 46 K HN 0.807 nan 8.250 nan 0.000 0.478 47 G N 0.311 109.136 108.800 0.041 0.000 3.119 47 G HA2 0.270 4.224 3.960 -0.010 0.000 0.206 47 G HA3 0.270 4.224 3.960 -0.010 0.000 0.206 47 G C -2.008 172.910 174.900 0.030 0.000 1.313 47 G CA -0.827 44.292 45.100 0.031 0.000 1.010 47 G HN 0.314 nan 8.290 nan 0.000 0.578 48 P HA 0.028 nan 4.420 nan 0.000 0.217 48 P C 1.323 178.643 177.300 0.033 0.000 1.151 48 P CA 1.006 64.121 63.100 0.025 0.000 0.828 48 P CB -0.156 31.556 31.700 0.021 0.000 0.788 49 S N 0.471 116.199 115.700 0.048 0.000 2.558 49 S HA -0.120 4.344 4.470 -0.010 0.000 0.297 49 S C 1.043 175.671 174.600 0.046 0.000 1.283 49 S CA 0.074 58.307 58.200 0.056 0.000 1.044 49 S CB 0.073 63.324 63.200 0.085 0.000 0.789 49 S HN 0.127 nan 8.310 nan 0.000 0.500 50 K N 0.847 121.273 120.400 0.043 0.000 2.589 50 K HA -0.037 4.277 4.320 -0.010 0.000 0.195 50 K C 0.949 177.572 176.600 0.038 0.000 1.040 50 K CA 0.446 56.754 56.287 0.035 0.000 0.950 50 K CB -0.364 32.155 32.500 0.032 0.000 0.781 50 K HN 0.411 nan 8.250 nan 0.000 0.486 51 L N 1.062 122.314 121.223 0.049 0.000 2.567 51 L HA 0.023 4.357 4.340 -0.010 0.000 0.225 51 L C 1.684 178.570 176.870 0.027 0.000 1.119 51 L CA 0.634 55.498 54.840 0.041 0.000 0.871 51 L CB -0.673 41.421 42.059 0.059 0.000 1.036 51 L HN 0.226 nan 8.230 nan 0.000 0.459 52 N N 0.712 119.431 118.700 0.032 0.000 2.027 52 N HA -0.274 4.460 4.740 -0.010 0.000 0.200 52 N C 1.012 176.535 175.510 0.023 0.000 1.042 52 N CA 2.352 55.420 53.050 0.030 0.000 0.871 52 N CB 0.066 38.569 38.487 0.027 0.000 1.063 52 N HN 0.423 nan 8.380 nan 0.000 0.438 53 D N -0.177 120.234 120.400 0.017 0.000 2.264 53 D HA -0.091 4.543 4.640 -0.010 0.000 0.208 53 D C 1.488 177.793 176.300 0.009 0.000 0.966 53 D CA 0.689 54.697 54.000 0.013 0.000 0.864 53 D CB -0.073 40.733 40.800 0.011 0.000 0.933 53 D HN 0.423 nan 8.370 nan 0.000 0.499 54 R N 0.138 120.640 120.500 0.004 0.000 2.334 54 R HA 0.280 4.614 4.340 -0.010 0.000 0.212 54 R C 0.477 176.764 176.300 -0.022 0.000 0.897 54 R CA -0.154 55.941 56.100 -0.008 0.000 1.056 54 R CB 0.869 31.163 30.300 -0.010 0.000 1.046 54 R HN -0.044 nan 8.270 nan 0.000 0.513 55 A N 0.931 123.743 122.820 -0.013 0.000 2.301 55 A HA 0.468 4.782 4.320 -0.010 0.000 0.312 55 A C -0.892 176.698 177.584 0.010 0.000 1.182 55 A CA -0.322 51.699 52.037 -0.027 0.000 0.826 55 A CB 0.987 19.974 19.000 -0.021 0.000 1.134 55 A HN -0.006 nan 8.150 nan 0.000 0.501 56 D N -0.623 119.785 120.400 0.012 0.000 2.643 56 D HA 0.638 5.272 4.640 -0.010 0.000 0.283 56 D C -0.440 175.929 176.300 0.115 0.000 1.242 56 D CA -0.038 54.004 54.000 0.070 0.000 0.863 56 D CB 2.168 42.995 40.800 0.046 0.000 1.382 56 D HN 0.481 nan 8.370 nan 0.000 0.444 57 S N -0.779 115.048 115.700 0.211 0.000 2.837 57 S HA 0.729 5.193 4.470 -0.010 0.000 0.314 57 S C -1.073 173.644 174.600 0.194 0.000 1.098 57 S CA -0.501 57.891 58.200 0.320 0.000 0.903 57 S CB 1.145 64.767 63.200 0.704 0.000 1.310 57 S HN 0.341 nan 8.310 nan 0.000 0.581 58 R N 0.950 121.573 120.500 0.205 0.000 2.443 58 R HA 0.459 4.793 4.340 -0.010 0.000 0.287 58 R C 0.769 176.888 176.300 -0.302 0.000 1.425 58 R CA -0.209 55.883 56.100 -0.014 0.000 1.300 58 R CB 0.074 30.379 30.300 0.009 0.000 1.129 58 R HN 0.635 nan 8.270 nan 0.000 0.577 59 R N 0.408 120.585 120.500 -0.539 0.000 2.139 59 R HA -0.151 4.183 4.340 -0.010 0.000 0.243 59 R C 1.379 177.181 176.300 -0.830 0.000 1.145 59 R CA 2.304 57.705 56.100 -1.165 0.000 0.976 59 R CB 0.092 29.965 30.300 -0.712 0.000 0.866 59 R HN 0.710 nan 8.270 nan 0.000 0.449 60 S N -0.068 115.387 115.700 -0.407 0.000 2.447 60 S HA -0.064 4.400 4.470 -0.010 0.000 0.233 60 S C 1.758 176.264 174.600 -0.158 0.000 1.006 60 S CA 0.745 58.808 58.200 -0.228 0.000 0.957 60 S CB -0.122 62.993 63.200 -0.141 0.000 0.773 60 S HN 0.299 nan 8.310 nan 0.000 0.507 61 L N -0.720 120.409 121.223 -0.158 0.000 2.558 61 L HA 0.181 4.515 4.340 -0.010 0.000 0.225 61 L C 1.891 178.780 176.870 0.032 0.000 1.128 61 L CA -0.075 54.733 54.840 -0.054 0.000 0.868 61 L CB -0.394 41.639 42.059 -0.043 0.000 1.006 61 L HN 0.336 nan 8.230 nan 0.000 0.454 62 W N 1.019 122.280 121.300 -0.065 0.000 2.374 62 W HA -0.143 4.510 4.660 -0.011 0.000 0.288 62 W C 2.105 178.600 176.519 -0.041 0.000 1.218 62 W CA 0.304 57.634 57.345 -0.025 0.000 1.245 62 W CB -0.842 28.798 29.460 0.300 0.000 1.126 62 W HN 0.255 nan 8.180 nan 0.000 0.545 63 D N -0.029 120.486 120.400 0.192 0.000 2.097 63 D HA -0.179 4.455 4.640 -0.010 0.000 0.195 63 D C 1.794 178.109 176.300 0.026 0.000 0.989 63 D CA 1.537 55.604 54.000 0.111 0.000 0.827 63 D CB -0.700 40.142 40.800 0.069 0.000 0.966 63 D HN 0.230 nan 8.370 nan 0.000 0.456 64 Q N -0.455 119.323 119.800 -0.036 0.000 2.488 64 Q HA 0.201 4.535 4.340 -0.010 0.000 0.211 64 Q C 1.176 177.084 176.000 -0.153 0.000 0.967 64 Q CA 0.904 56.662 55.803 -0.075 0.000 0.926 64 Q CB 0.125 28.816 28.738 -0.078 0.000 0.992 64 Q HN 0.371 nan 8.270 nan 0.000 0.506 65 G N 0.418 109.041 108.800 -0.295 0.000 2.142 65 G HA2 -0.215 3.739 3.960 -0.010 0.000 0.225 65 G HA3 -0.215 3.739 3.960 -0.010 0.000 0.225 65 G C -0.508 173.826 174.900 -0.942 0.000 1.015 65 G CA -0.313 44.427 45.100 -0.601 0.000 0.716 65 G HN 0.212 nan 8.290 nan 0.000 0.508 66 N N 0.061 118.267 118.700 -0.823 0.000 2.437 66 N HA 0.588 5.322 4.740 -0.010 0.000 0.259 66 N C -0.610 174.495 175.510 -0.675 0.000 0.983 66 N CA -0.255 52.444 53.050 -0.584 0.000 0.937 66 N CB 0.575 38.925 38.487 -0.227 0.000 1.122 66 N HN 0.093 nan 8.380 nan 0.000 0.499 67 F N 2.859 122.699 119.950 -0.183 0.000 2.438 67 F HA 0.348 4.869 4.527 -0.009 0.000 0.315 67 F C -1.875 173.892 175.800 -0.055 0.000 1.258 67 F CA -2.072 55.610 58.000 -0.530 0.000 1.180 67 F CB 0.682 38.686 39.000 -1.660 0.000 1.412 67 F HN 0.186 nan 8.300 nan 0.000 0.544 68 P HA 0.166 nan 4.420 nan 0.000 0.276 68 P C -0.714 176.703 177.300 0.195 0.000 1.244 68 P CA -0.370 62.878 63.100 0.247 0.000 0.801 68 P CB 2.218 33.981 31.700 0.105 0.000 1.006 69 L N 3.182 124.285 121.223 -0.200 0.000 2.272 69 L HA 0.468 4.801 4.340 -0.010 0.000 0.289 69 L C -0.643 176.007 176.870 -0.366 0.000 1.032 69 L CA -0.511 53.982 54.840 -0.579 0.000 0.810 69 L CB 0.018 41.081 42.059 -1.659 0.000 1.205 69 L HN 0.235 nan 8.230 nan 0.000 0.422 70 I N 6.577 127.022 120.570 -0.209 0.000 2.362 70 I HA 0.427 4.591 4.170 -0.010 0.000 0.289 70 I C -0.654 175.368 176.117 -0.158 0.000 0.994 70 I CA -0.331 60.879 61.300 -0.149 0.000 1.158 70 I CB 1.471 39.434 38.000 -0.061 0.000 1.315 70 I HN 0.500 nan 8.210 nan 0.000 0.451 71 I N 6.805 127.273 120.570 -0.171 0.000 2.447 71 I HA 0.321 4.485 4.170 -0.010 0.000 0.287 71 I C -0.492 175.571 176.117 -0.091 0.000 1.023 71 I CA -0.768 60.443 61.300 -0.148 0.000 1.083 71 I CB 1.749 39.618 38.000 -0.218 0.000 1.245 71 I HN 0.499 nan 8.210 nan 0.000 0.434 72 K N 4.376 124.741 120.400 -0.059 0.000 2.185 72 K HA 0.439 4.753 4.320 -0.010 0.000 0.240 72 K C 0.181 176.767 176.600 -0.022 0.000 0.983 72 K CA -0.747 55.519 56.287 -0.036 0.000 0.873 72 K CB 0.878 33.363 32.500 -0.025 0.000 1.118 72 K HN 0.583 nan 8.250 nan 0.000 0.441 73 N N 0.718 119.411 118.700 -0.011 0.000 2.705 73 N HA -0.191 4.543 4.740 -0.010 0.000 0.255 73 N C -1.047 174.464 175.510 0.002 0.000 1.008 73 N CA -0.084 52.967 53.050 0.001 0.000 0.742 73 N CB -0.625 37.864 38.487 0.003 0.000 0.906 73 N HN 0.532 nan 8.380 nan 0.000 0.541 74 L N 0.755 121.978 121.223 -0.000 0.000 2.615 74 L HA -0.089 4.245 4.340 -0.010 0.000 0.284 74 L C 0.831 177.710 176.870 0.016 0.000 1.237 74 L CA 1.117 55.958 54.840 0.003 0.000 0.905 74 L CB 0.179 42.241 42.059 0.005 0.000 1.149 74 L HN 0.193 nan 8.230 nan 0.000 0.499 75 K N 3.360 123.768 120.400 0.013 0.000 2.156 75 K HA 0.320 4.634 4.320 -0.010 0.000 0.250 75 K C 0.896 177.497 176.600 0.003 0.000 0.955 75 K CA -1.083 55.212 56.287 0.013 0.000 0.855 75 K CB 1.851 34.358 32.500 0.012 0.000 1.101 75 K HN 0.358 nan 8.250 nan 0.000 0.434 76 I N 1.854 122.420 120.570 -0.008 0.000 2.194 76 I HA -0.287 3.877 4.170 -0.010 0.000 0.246 76 I C 2.030 178.121 176.117 -0.043 0.000 1.093 76 I CA 1.889 63.162 61.300 -0.044 0.000 1.355 76 I CB -0.982 36.990 38.000 -0.048 0.000 1.046 76 I HN 0.802 nan 8.210 nan 0.000 0.413 77 E N 0.460 120.649 120.200 -0.018 0.000 2.526 77 E HA -0.152 4.192 4.350 -0.010 0.000 0.198 77 E C 0.610 177.222 176.600 0.020 0.000 1.091 77 E CA 0.430 56.825 56.400 -0.008 0.000 0.880 77 E CB -0.282 29.415 29.700 -0.004 0.000 0.873 77 E HN 0.423 nan 8.360 nan 0.000 0.527 78 D N 1.079 121.500 120.400 0.035 0.000 2.355 78 D HA 0.002 4.636 4.640 -0.010 0.000 0.218 78 D C -0.041 176.345 176.300 0.143 0.000 1.004 78 D CA 0.279 54.340 54.000 0.101 0.000 0.880 78 D CB 0.218 41.062 40.800 0.074 0.000 0.911 78 D HN 0.035 nan 8.370 nan 0.000 0.528 79 S N 1.427 117.155 115.700 0.046 0.000 2.525 79 S HA 0.213 4.677 4.470 -0.010 0.000 0.285 79 S C -0.020 174.579 174.600 -0.000 0.000 1.283 79 S CA 0.158 58.372 58.200 0.023 0.000 1.072 79 S CB 0.897 64.052 63.200 -0.074 0.000 0.867 79 S HN 0.166 nan 8.310 nan 0.000 0.492 80 D N 0.282 120.673 120.400 -0.016 0.000 2.807 80 D HA 0.192 4.826 4.640 -0.010 0.000 0.279 80 D C -1.250 174.901 176.300 -0.249 0.000 1.247 80 D CA -0.372 53.499 54.000 -0.216 0.000 0.749 80 D CB 1.198 41.712 40.800 -0.476 0.000 1.264 80 D HN 0.329 nan 8.370 nan 0.000 0.421 81 T N 1.901 116.287 114.554 -0.280 0.000 2.743 81 T HA 0.474 4.818 4.350 -0.010 0.000 0.293 81 T C -0.637 173.880 174.700 -0.304 0.000 0.945 81 T CA -0.043 61.962 62.100 -0.157 0.000 1.030 81 T CB -0.040 68.792 68.868 -0.060 0.000 0.912 81 T HN 0.101 nan 8.240 nan 0.000 0.483 82 Y N 2.338 122.725 120.300 0.146 0.000 2.420 82 Y HA 0.638 5.182 4.550 -0.010 0.000 0.334 82 Y C 0.038 176.144 175.900 0.343 0.000 1.094 82 Y CA -1.254 56.999 58.100 0.254 0.000 1.126 82 Y CB 1.093 39.696 38.460 0.237 0.000 1.217 82 Y HN 0.432 nan 8.280 nan 0.000 0.462 83 I N 2.316 123.170 120.570 0.472 0.000 2.447 83 I HA 0.290 4.454 4.170 -0.010 0.000 0.287 83 I C -1.034 175.010 176.117 -0.122 0.000 1.023 83 I CA -0.440 60.954 61.300 0.157 0.000 1.083 83 I CB 1.619 39.651 38.000 0.054 0.000 1.245 83 I HN 0.567 nan 8.210 nan 0.000 0.434 84 c N 5.450 123.694 118.600 -0.593 0.000 2.273 84 c HA 0.576 5.140 4.570 -0.010 0.000 0.328 84 c C 0.082 173.811 174.090 -0.602 0.000 1.275 84 c CA -0.223 55.461 56.329 -1.074 0.000 1.704 84 c CB 0.055 41.551 42.510 -1.688 0.000 2.326 84 c HN 0.844 nan 8.230 nan 0.000 0.517 85 E N 3.288 123.105 120.200 -0.639 0.000 2.092 85 E HA 0.594 4.937 4.350 -0.010 0.000 0.271 85 E C -1.044 175.334 176.600 -0.370 0.000 0.919 85 E CA -0.049 56.058 56.400 -0.489 0.000 0.760 85 E CB 1.495 30.815 29.700 -0.634 0.000 1.106 85 E HN 0.616 nan 8.360 nan 0.000 0.408 86 V N 5.006 124.775 119.914 -0.242 0.000 2.709 86 V HA 0.249 4.363 4.120 -0.010 0.000 0.308 86 V C -0.794 175.232 176.094 -0.113 0.000 1.062 86 V CA -0.322 61.866 62.300 -0.187 0.000 0.901 86 V CB 1.620 33.337 31.823 -0.177 0.000 1.003 86 V HN 0.946 nan 8.190 nan 0.000 0.425 87 E N 3.618 123.762 120.200 -0.093 0.000 2.202 87 E HA -0.345 3.999 4.350 -0.010 0.000 0.214 87 E C 0.430 177.002 176.600 -0.046 0.000 1.303 87 E CA 1.206 57.573 56.400 -0.053 0.000 0.714 87 E CB -1.849 27.834 29.700 -0.028 0.000 1.130 87 E HN 0.990 nan 8.360 nan 0.000 0.356 88 D N -0.685 119.685 120.400 -0.050 0.000 3.041 88 D HA -0.290 4.344 4.640 -0.010 0.000 0.214 88 D C 0.214 176.485 176.300 -0.049 0.000 1.153 88 D CA 2.098 56.073 54.000 -0.041 0.000 0.972 88 D CB -0.211 40.574 40.800 -0.026 0.000 1.126 88 D HN 0.770 nan 8.370 nan 0.000 0.400 89 Q N 0.546 120.311 119.800 -0.059 0.000 2.293 89 Q HA 0.120 4.454 4.340 -0.010 0.000 0.251 89 Q C -0.334 175.609 176.000 -0.095 0.000 0.930 89 Q CA -0.346 55.420 55.803 -0.061 0.000 0.893 89 Q CB 1.029 29.738 28.738 -0.049 0.000 1.215 89 Q HN 0.124 nan 8.270 nan 0.000 0.425 90 K N 3.577 123.927 120.400 -0.084 0.000 2.182 90 K HA 0.302 4.616 4.320 -0.010 0.000 0.262 90 K C -1.547 174.996 176.600 -0.095 0.000 0.957 90 K CA -0.296 55.926 56.287 -0.108 0.000 0.842 90 K CB 1.669 34.123 32.500 -0.076 0.000 1.099 90 K HN 0.807 nan 8.250 nan 0.000 0.438 91 E N 2.968 123.086 120.200 -0.136 0.000 2.218 91 E HA 0.195 4.539 4.350 -0.010 0.000 0.263 91 E C -1.348 175.227 176.600 -0.042 0.000 0.879 91 E CA -0.386 55.959 56.400 -0.091 0.000 0.762 91 E CB 1.436 31.063 29.700 -0.122 0.000 1.166 91 E HN 0.525 nan 8.360 nan 0.000 0.415 92 E N 2.561 122.780 120.200 0.033 0.000 2.151 92 E HA 0.395 4.738 4.350 -0.010 0.000 0.275 92 E C -1.152 175.545 176.600 0.161 0.000 0.936 92 E CA -0.758 55.700 56.400 0.097 0.000 0.777 92 E CB 2.100 31.838 29.700 0.063 0.000 1.108 92 E HN 0.160 nan 8.360 nan 0.000 0.401 93 V N 3.494 123.565 119.914 0.261 0.000 2.483 93 V HA 0.203 4.317 4.120 -0.010 0.000 0.297 93 V C -0.345 175.901 176.094 0.253 0.000 1.027 93 V CA -0.831 61.625 62.300 0.260 0.000 0.855 93 V CB 1.702 33.721 31.823 0.327 0.000 0.995 93 V HN 0.636 nan 8.190 nan 0.000 0.424 94 Q N 3.451 123.355 119.800 0.173 0.000 2.278 94 Q HA 0.630 4.964 4.340 -0.010 0.000 0.257 94 Q C -1.457 174.639 176.000 0.159 0.000 0.928 94 Q CA -0.710 55.181 55.803 0.147 0.000 0.932 94 Q CB 1.853 30.646 28.738 0.092 0.000 1.221 94 Q HN 0.682 nan 8.270 nan 0.000 0.434 95 L N 5.338 126.677 121.223 0.194 0.000 2.322 95 L HA 0.536 4.870 4.340 -0.010 0.000 0.281 95 L C -1.835 175.094 176.870 0.097 0.000 1.014 95 L CA -0.326 54.612 54.840 0.163 0.000 0.815 95 L CB 1.426 43.623 42.059 0.230 0.000 1.247 95 L HN 0.655 nan 8.230 nan 0.000 0.421 96 L N 5.901 127.164 121.223 0.067 0.000 2.356 96 L HA 0.629 4.963 4.340 -0.010 0.000 0.277 96 L C -0.970 175.856 176.870 -0.073 0.000 0.996 96 L CA -0.840 53.976 54.840 -0.040 0.000 0.822 96 L CB 2.060 44.141 42.059 0.038 0.000 1.256 96 L HN 0.315 nan 8.230 nan 0.000 0.413 97 V N 3.427 123.213 119.914 -0.213 0.000 2.417 97 V HA 0.483 4.597 4.120 -0.010 0.000 0.291 97 V C -0.500 175.422 176.094 -0.286 0.000 1.024 97 V CA -0.379 61.856 62.300 -0.108 0.000 0.861 97 V CB 1.520 33.319 31.823 -0.041 0.000 0.985 97 V HN 0.380 nan 8.190 nan 0.000 0.436 98 F N 1.984 122.023 119.950 0.149 0.000 2.538 98 F HA 0.848 5.371 4.527 -0.007 0.000 0.325 98 F C 0.747 176.716 175.800 0.281 0.000 1.066 98 F CA -0.484 57.631 58.000 0.192 0.000 0.946 98 F CB 2.313 41.460 39.000 0.244 0.000 1.199 98 F HN 0.585 nan 8.300 nan 0.000 0.473 99 G N 1.371 110.344 108.800 0.288 0.000 2.519 99 G HA2 0.678 4.632 3.960 -0.010 0.000 0.307 99 G HA3 0.678 4.632 3.960 -0.010 0.000 0.307 99 G C -2.466 172.276 174.900 -0.263 0.000 1.266 99 G CA -0.719 44.426 45.100 0.076 0.000 0.970 99 G HN 0.539 nan 8.290 nan 0.000 0.481 100 L N 1.613 122.490 121.223 -0.577 0.000 2.491 100 L HA 0.720 5.053 4.340 -0.010 0.000 0.267 100 L C -0.037 176.633 176.870 -0.333 0.000 0.971 100 L CA -0.296 54.198 54.840 -0.575 0.000 0.857 100 L CB 2.008 43.448 42.059 -1.031 0.000 1.226 100 L HN 0.832 nan 8.230 nan 0.000 0.408 101 T N 1.937 116.376 114.554 -0.192 0.000 2.893 101 T HA 0.883 5.227 4.350 -0.010 0.000 0.291 101 T C -0.105 174.526 174.700 -0.115 0.000 1.028 101 T CA -0.377 61.651 62.100 -0.120 0.000 0.995 101 T CB 1.718 70.543 68.868 -0.071 0.000 1.051 101 T HN 0.881 nan 8.240 nan 0.000 0.470 102 A N 2.961 125.720 122.820 -0.103 0.000 2.454 102 A HA 0.342 4.656 4.320 -0.010 0.000 0.260 102 A C 1.287 178.828 177.584 -0.072 0.000 1.106 102 A CA -0.498 51.476 52.037 -0.105 0.000 0.780 102 A CB -0.615 18.321 19.000 -0.107 0.000 1.044 102 A HN 0.934 nan 8.150 nan 0.000 0.498 103 N N 1.361 120.019 118.700 -0.070 0.000 2.055 103 N HA -0.205 4.528 4.740 -0.010 0.000 0.200 103 N C 0.536 176.025 175.510 -0.035 0.000 1.037 103 N CA 2.512 55.532 53.050 -0.050 0.000 0.881 103 N CB -0.194 38.265 38.487 -0.047 0.000 1.075 103 N HN 0.850 nan 8.380 nan 0.000 0.470 104 S N -1.395 114.286 115.700 -0.031 0.000 2.751 104 S HA 0.242 4.706 4.470 -0.010 0.000 0.148 104 S C -1.853 172.741 174.600 -0.011 0.000 1.057 104 S CA -0.851 57.339 58.200 -0.018 0.000 1.103 104 S CB -0.065 63.125 63.200 -0.016 0.000 1.709 104 S HN 0.378 nan 8.310 nan 0.000 0.484 105 D N -0.139 120.256 120.400 -0.008 0.000 2.484 105 D HA 0.101 4.735 4.640 -0.010 0.000 0.223 105 D C 0.375 176.676 176.300 0.003 0.000 1.350 105 D CA -0.339 53.662 54.000 0.002 0.000 0.940 105 D CB -0.047 40.742 40.800 -0.019 0.000 1.525 105 D HN 0.234 nan 8.370 nan 0.000 0.504 106 T N -3.131 111.467 114.554 0.072 0.000 2.990 106 T HA 0.089 4.433 4.350 -0.010 0.000 0.249 106 T C 0.534 175.227 174.700 -0.012 0.000 1.039 106 T CA 0.413 62.532 62.100 0.031 0.000 1.036 106 T CB 0.080 68.979 68.868 0.052 0.000 0.994 106 T HN 0.431 nan 8.240 nan 0.000 0.489 107 H N 1.173 120.234 119.070 -0.015 0.000 2.623 107 H HA 0.606 5.156 4.556 -0.009 0.000 0.299 107 H C -0.716 174.609 175.328 -0.006 0.000 1.052 107 H CA -0.529 55.517 56.048 -0.003 0.000 1.231 107 H CB 1.110 30.873 29.762 0.001 0.000 1.389 107 H HN 0.180 nan 8.280 nan 0.000 0.469 108 L N 2.716 123.979 121.223 0.068 0.000 2.256 108 L HA 0.498 4.832 4.340 -0.010 0.000 0.261 108 L C -0.270 176.625 176.870 0.041 0.000 1.022 108 L CA -0.989 53.876 54.840 0.042 0.000 0.828 108 L CB 1.933 43.998 42.059 0.010 0.000 1.374 108 L HN 0.312 nan 8.230 nan 0.000 0.436 109 L N 0.232 121.474 121.223 0.031 0.000 2.334 109 L HA 0.416 4.750 4.340 -0.010 0.000 0.270 109 L C 0.011 176.898 176.870 0.028 0.000 1.018 109 L CA -0.689 54.169 54.840 0.030 0.000 0.811 109 L CB 1.578 43.652 42.059 0.025 0.000 1.271 109 L HN 0.606 nan 8.230 nan 0.000 0.443 110 Q N 0.626 120.444 119.800 0.029 0.000 2.310 110 Q HA 0.055 4.389 4.340 -0.010 0.000 0.315 110 Q C 1.022 177.037 176.000 0.025 0.000 1.081 110 Q CA 1.368 57.189 55.803 0.029 0.000 0.981 110 Q CB 0.345 29.099 28.738 0.026 0.000 1.184 110 Q HN 0.869 nan 8.270 nan 0.000 0.389 111 G N 2.309 111.126 108.800 0.028 0.000 2.234 111 G HA2 -0.315 3.639 3.960 -0.010 0.000 0.260 111 G HA3 -0.315 3.639 3.960 -0.010 0.000 0.260 111 G C 0.116 175.028 174.900 0.019 0.000 0.987 111 G CA 0.457 45.571 45.100 0.023 0.000 0.625 111 G HN 0.638 nan 8.290 nan 0.000 0.532 112 Q N 0.222 120.033 119.800 0.017 0.000 2.316 112 Q HA 0.625 4.959 4.340 -0.010 0.000 0.215 112 Q C 0.134 176.135 176.000 0.002 0.000 1.020 112 Q CA -0.025 55.783 55.803 0.008 0.000 0.970 112 Q CB 0.843 29.585 28.738 0.006 0.000 1.187 112 Q HN 0.252 nan 8.270 nan 0.000 0.546 113 S N 0.575 116.269 115.700 -0.011 0.000 2.541 113 S HA 0.456 4.920 4.470 -0.010 0.000 0.283 113 S C -1.106 173.462 174.600 -0.054 0.000 1.196 113 S CA -0.606 57.578 58.200 -0.025 0.000 1.062 113 S CB 0.719 63.904 63.200 -0.024 0.000 1.009 113 S HN 0.349 nan 8.310 nan 0.000 0.502 114 L N 3.156 124.326 121.223 -0.088 0.000 2.329 114 L HA 0.755 5.089 4.340 -0.010 0.000 0.279 114 L C -0.309 176.473 176.870 -0.147 0.000 1.014 114 L CA 0.195 54.941 54.840 -0.157 0.000 0.814 114 L CB 1.963 43.850 42.059 -0.286 0.000 1.257 114 L HN 0.616 nan 8.230 nan 0.000 0.424 115 T N 5.913 120.382 114.554 -0.141 0.000 3.031 115 T HA 0.537 4.881 4.350 -0.010 0.000 0.305 115 T C -1.018 173.604 174.700 -0.129 0.000 0.985 115 T CA -0.461 61.568 62.100 -0.119 0.000 1.008 115 T CB 0.229 69.052 68.868 -0.076 0.000 1.005 115 T HN 0.544 nan 8.240 nan 0.000 0.444 116 L N 4.722 125.859 121.223 -0.144 0.000 2.325 116 L HA 0.701 5.035 4.340 -0.010 0.000 0.279 116 L C 0.772 177.579 176.870 -0.105 0.000 1.054 116 L CA -0.952 53.803 54.840 -0.141 0.000 0.804 116 L CB 1.790 43.748 42.059 -0.168 0.000 1.200 116 L HN 0.751 nan 8.230 nan 0.000 0.436 117 T N 0.729 115.224 114.554 -0.098 0.000 2.841 117 T HA 0.605 4.949 4.350 -0.010 0.000 0.283 117 T C -0.778 173.870 174.700 -0.087 0.000 1.000 117 T CA -0.764 61.291 62.100 -0.075 0.000 0.977 117 T CB 1.824 70.660 68.868 -0.052 0.000 0.979 117 T HN 0.366 nan 8.240 nan 0.000 0.446 118 L N 2.397 123.583 121.223 -0.060 0.000 2.307 118 L HA 0.639 4.973 4.340 -0.010 0.000 0.282 118 L C -0.461 176.416 176.870 0.013 0.000 1.051 118 L CA -0.212 54.599 54.840 -0.048 0.000 0.804 118 L CB 1.012 43.057 42.059 -0.023 0.000 1.197 118 L HN 0.817 nan 8.230 nan 0.000 0.431 119 E N 3.436 123.656 120.200 0.033 0.000 2.166 119 E HA 0.703 5.047 4.350 -0.010 0.000 0.275 119 E C -0.996 175.670 176.600 0.110 0.000 0.941 119 E CA -0.687 55.742 56.400 0.049 0.000 0.784 119 E CB 1.527 31.235 29.700 0.013 0.000 1.115 119 E HN 0.708 nan 8.360 nan 0.000 0.399 120 S N 1.528 117.252 115.700 0.041 0.000 2.607 120 S HA 0.643 5.107 4.470 -0.010 0.000 0.273 120 S C -2.830 171.677 174.600 -0.156 0.000 1.148 120 S CA -1.620 56.525 58.200 -0.092 0.000 0.833 120 S CB 1.248 64.576 63.200 0.212 0.000 1.130 120 S HN 0.236 nan 8.310 nan 0.000 0.470 121 P HA 0.498 nan 4.420 nan 0.000 0.276 121 P C -2.833 174.420 177.300 -0.079 0.000 1.261 121 P CA -1.558 61.440 63.100 -0.171 0.000 0.800 121 P CB -1.166 30.405 31.700 -0.215 0.000 1.066 122 P HA 0.117 nan 4.420 nan 0.000 0.269 122 P C 0.998 178.293 177.300 -0.009 0.000 1.209 122 P CA 1.123 64.210 63.100 -0.021 0.000 0.776 122 P CB -0.095 31.593 31.700 -0.021 0.000 0.876 123 G N 1.335 110.140 108.800 0.008 0.000 2.212 123 G HA2 -0.267 3.687 3.960 -0.010 0.000 0.266 123 G HA3 -0.267 3.687 3.960 -0.010 0.000 0.266 123 G C 0.476 175.400 174.900 0.042 0.000 0.978 123 G CA 0.424 45.536 45.100 0.020 0.000 0.632 123 G HN 0.805 nan 8.290 nan 0.000 0.537 124 S N -0.251 115.483 115.700 0.056 0.000 2.596 124 S HA 0.592 5.056 4.470 -0.010 0.000 0.260 124 S C 0.523 175.190 174.600 0.111 0.000 1.336 124 S CA 0.745 59.015 58.200 0.116 0.000 0.993 124 S CB 1.656 64.973 63.200 0.195 0.000 0.923 124 S HN 1.764 nan 8.310 nan 0.000 0.567 125 S N -0.210 115.566 115.700 0.127 0.000 2.486 125 S HA 0.427 4.891 4.470 -0.010 0.000 0.144 125 S C -2.807 171.838 174.600 0.075 0.000 1.542 125 S CA -0.935 57.316 58.200 0.085 0.000 1.262 125 S CB 0.283 63.518 63.200 0.057 0.000 1.462 125 S HN 0.693 nan 8.310 nan 0.000 0.381 126 P HA 0.725 nan 4.420 nan 0.000 0.281 126 P C -0.478 176.812 177.300 -0.016 0.000 1.281 126 P CA -0.465 62.640 63.100 0.007 0.000 0.811 126 P CB 1.432 33.121 31.700 -0.018 0.000 1.154 127 S N -1.502 114.165 115.700 -0.056 0.000 2.607 127 S HA 0.692 5.156 4.470 -0.010 0.000 0.273 127 S C -0.933 173.636 174.600 -0.052 0.000 1.148 127 S CA -0.710 57.468 58.200 -0.036 0.000 0.833 127 S CB 1.056 64.245 63.200 -0.018 0.000 1.130 127 S HN 0.219 nan 8.310 nan 0.000 0.470 128 V N 1.089 120.986 119.914 -0.028 0.000 2.656 128 V HA 0.683 4.797 4.120 -0.010 0.000 0.307 128 V C -0.679 175.421 176.094 0.009 0.000 1.051 128 V CA -0.580 61.711 62.300 -0.015 0.000 0.893 128 V CB 1.487 33.297 31.823 -0.022 0.000 0.999 128 V HN 1.014 nan 8.190 nan 0.000 0.426 129 Q N 2.388 122.203 119.800 0.027 0.000 2.310 129 Q HA 0.592 4.926 4.340 -0.010 0.000 0.270 129 Q C -1.523 174.524 176.000 0.077 0.000 1.025 129 Q CA -0.300 55.529 55.803 0.045 0.000 0.772 129 Q CB 1.859 30.615 28.738 0.030 0.000 1.253 129 Q HN 0.872 nan 8.270 nan 0.000 0.450 130 c N 3.203 121.872 118.600 0.115 0.000 2.454 130 c HA 0.684 5.248 4.570 -0.010 0.000 0.336 130 c C -0.595 173.584 174.090 0.148 0.000 1.189 130 c CA -0.752 55.688 56.329 0.184 0.000 1.877 130 c CB 1.090 43.790 42.510 0.316 0.000 2.348 130 c HN 0.886 nan 8.230 nan 0.000 0.508 131 R N 1.357 121.916 120.500 0.099 0.000 2.387 131 R HA 0.610 4.943 4.340 -0.010 0.000 0.314 131 R C -0.175 175.970 176.300 -0.258 0.000 0.958 131 R CA -0.069 56.002 56.100 -0.048 0.000 0.846 131 R CB 0.971 31.232 30.300 -0.065 0.000 1.147 131 R HN 0.795 nan 8.270 nan 0.000 0.447 132 S N 2.178 117.500 115.700 -0.629 0.000 2.600 132 S HA 0.177 4.641 4.470 -0.010 0.000 0.265 132 S C -1.625 172.504 174.600 -0.785 0.000 1.325 132 S CA -1.066 56.271 58.200 -1.438 0.000 1.002 132 S CB 0.946 63.275 63.200 -1.453 0.000 0.921 132 S HN 0.389 nan 8.310 nan 0.000 0.554 133 P HA -0.177 nan 4.420 nan 0.000 0.216 133 P C 1.072 178.216 177.300 -0.261 0.000 1.154 133 P CA 1.491 64.367 63.100 -0.373 0.000 0.865 133 P CB -0.142 31.389 31.700 -0.283 0.000 0.789 134 R N -0.905 119.433 120.500 -0.269 0.000 2.346 134 R HA 0.306 4.640 4.340 -0.010 0.000 0.225 134 R C 1.070 177.275 176.300 -0.158 0.000 0.987 134 R CA 0.619 56.617 56.100 -0.171 0.000 1.106 134 R CB -1.245 28.976 30.300 -0.132 0.000 1.090 134 R HN 0.110 nan 8.270 nan 0.000 0.502 135 G N 1.937 110.622 108.800 -0.192 0.000 2.155 135 G HA2 -0.391 3.563 3.960 -0.010 0.000 0.257 135 G HA3 -0.391 3.563 3.960 -0.010 0.000 0.257 135 G C -0.200 174.628 174.900 -0.120 0.000 0.983 135 G CA 0.642 45.657 45.100 -0.140 0.000 0.676 135 G HN 0.644 nan 8.290 nan 0.000 0.528 136 K N 0.158 120.469 120.400 -0.149 0.000 2.312 136 K HA 0.394 4.708 4.320 -0.010 0.000 0.287 136 K C 0.114 176.671 176.600 -0.071 0.000 1.062 136 K CA -0.582 55.648 56.287 -0.094 0.000 0.934 136 K CB 0.944 33.399 32.500 -0.075 0.000 1.027 136 K HN 0.265 nan 8.250 nan 0.000 0.478 137 N N 5.306 123.990 118.700 -0.027 0.000 2.422 137 N HA 0.164 4.898 4.740 -0.010 0.000 0.264 137 N C -0.949 174.584 175.510 0.038 0.000 1.063 137 N CA -0.559 52.494 53.050 0.004 0.000 0.959 137 N CB 0.540 39.026 38.487 -0.001 0.000 1.087 137 N HN 0.574 nan 8.380 nan 0.000 0.483 138 I N 2.473 123.090 120.570 0.079 0.000 2.433 138 I HA 0.200 4.364 4.170 -0.010 0.000 0.292 138 I C -0.265 175.896 176.117 0.073 0.000 1.001 138 I CA -0.949 60.408 61.300 0.095 0.000 1.119 138 I CB 2.023 40.125 38.000 0.170 0.000 1.289 138 I HN 0.421 nan 8.210 nan 0.000 0.438 139 Q N 4.387 124.217 119.800 0.049 0.000 2.235 139 Q HA 0.751 5.085 4.340 -0.010 0.000 0.256 139 Q C -0.081 175.933 176.000 0.023 0.000 0.951 139 Q CA -0.604 55.218 55.803 0.031 0.000 0.890 139 Q CB 2.870 31.621 28.738 0.021 0.000 1.279 139 Q HN 0.919 nan 8.270 nan 0.000 0.444 140 G N -0.813 107.994 108.800 0.012 0.000 2.619 140 G HA2 0.643 4.596 3.960 -0.010 0.000 0.305 140 G HA3 0.643 4.596 3.960 -0.010 0.000 0.305 140 G C -0.777 174.121 174.900 -0.004 0.000 1.330 140 G CA 0.009 45.110 45.100 0.002 0.000 0.789 140 G HN 0.638 nan 8.290 nan 0.000 0.487 141 G N -0.995 107.800 108.800 -0.007 0.000 3.190 141 G HA2 0.335 4.289 3.960 -0.010 0.000 0.191 141 G HA3 0.335 4.289 3.960 -0.010 0.000 0.191 141 G C 1.071 175.968 174.900 -0.005 0.000 1.523 141 G CA 0.841 45.938 45.100 -0.004 0.000 0.842 141 G HN 0.705 nan 8.290 nan 0.000 0.782 142 K N -0.261 120.140 120.400 0.002 0.000 2.152 142 K HA 0.013 4.327 4.320 -0.010 0.000 0.206 142 K C 0.051 176.642 176.600 -0.015 0.000 1.048 142 K CA 1.276 57.565 56.287 0.004 0.000 0.933 142 K CB -0.196 32.309 32.500 0.008 0.000 0.721 142 K HN 0.306 nan 8.250 nan 0.000 0.447 143 T N 0.363 114.905 114.554 -0.020 0.000 2.893 143 T HA 0.500 4.844 4.350 -0.010 0.000 0.291 143 T C -1.513 173.167 174.700 -0.033 0.000 1.028 143 T CA -0.685 61.396 62.100 -0.032 0.000 0.995 143 T CB 1.876 70.728 68.868 -0.026 0.000 1.051 143 T HN 0.152 nan 8.240 nan 0.000 0.470 144 L N 1.990 123.183 121.223 -0.050 0.000 2.406 144 L HA 0.714 5.048 4.340 -0.010 0.000 0.272 144 L C -0.859 175.972 176.870 -0.066 0.000 0.980 144 L CA -0.187 54.626 54.840 -0.046 0.000 0.831 144 L CB 1.691 43.724 42.059 -0.044 0.000 1.253 144 L HN 0.584 nan 8.230 nan 0.000 0.406 145 S N 3.004 118.678 115.700 -0.044 0.000 2.503 145 S HA 0.774 5.238 4.470 -0.010 0.000 0.301 145 S C -1.012 173.571 174.600 -0.029 0.000 1.087 145 S CA -0.528 57.642 58.200 -0.049 0.000 1.042 145 S CB 2.131 65.314 63.200 -0.029 0.000 1.043 145 S HN 0.364 nan 8.310 nan 0.000 0.489 146 V N 2.870 122.757 119.914 -0.045 0.000 2.483 146 V HA 0.336 4.450 4.120 -0.010 0.000 0.297 146 V C 0.717 176.811 176.094 0.001 0.000 1.027 146 V CA -0.636 61.668 62.300 0.007 0.000 0.855 146 V CB 1.688 33.533 31.823 0.035 0.000 0.995 146 V HN 1.017 nan 8.190 nan 0.000 0.424 147 S N 2.441 118.152 115.700 0.018 0.000 2.575 147 S HA 0.196 4.660 4.470 -0.010 0.000 0.215 147 S C 0.499 175.109 174.600 0.016 0.000 0.966 147 S CA 0.013 58.219 58.200 0.010 0.000 0.911 147 S CB 0.064 63.270 63.200 0.010 0.000 0.780 147 S HN 0.774 nan 8.310 nan 0.000 0.514 148 Q N 0.780 120.599 119.800 0.031 0.000 4.056 148 Q HA 0.320 4.654 4.340 -0.010 0.000 0.163 148 Q C -1.568 174.464 176.000 0.053 0.000 0.865 148 Q CA -0.118 55.706 55.803 0.034 0.000 0.779 148 Q CB 0.458 29.213 28.738 0.029 0.000 1.500 148 Q HN 0.426 nan 8.270 nan 0.000 0.462 149 L N 1.914 123.173 121.223 0.059 0.000 2.490 149 L HA 0.127 4.461 4.340 -0.010 0.000 0.274 149 L C 0.578 177.493 176.870 0.075 0.000 1.201 149 L CA 0.817 55.713 54.840 0.093 0.000 0.869 149 L CB 0.433 42.545 42.059 0.088 0.000 1.123 149 L HN 0.448 nan 8.230 nan 0.000 0.484 150 E N 2.284 122.535 120.200 0.085 0.000 2.254 150 E HA 0.210 4.554 4.350 -0.010 0.000 0.261 150 E C 0.744 177.377 176.600 0.055 0.000 1.051 150 E CA -0.780 55.653 56.400 0.055 0.000 0.902 150 E CB 1.362 31.084 29.700 0.038 0.000 1.168 150 E HN 0.512 nan 8.360 nan 0.000 0.423 151 L N 0.880 122.124 121.223 0.035 0.000 2.191 151 L HA -0.225 4.109 4.340 -0.010 0.000 0.212 151 L C 1.891 178.775 176.870 0.024 0.000 1.103 151 L CA 1.309 56.167 54.840 0.030 0.000 0.769 151 L CB -0.233 41.838 42.059 0.019 0.000 0.908 151 L HN 0.503 nan 8.230 nan 0.000 0.438 152 Q N -0.741 119.066 119.800 0.012 0.000 2.472 152 Q HA -0.103 4.231 4.340 -0.010 0.000 0.208 152 Q C 1.121 177.107 176.000 -0.024 0.000 0.958 152 Q CA 0.614 56.409 55.803 -0.012 0.000 0.932 152 Q CB 0.031 28.753 28.738 -0.027 0.000 1.007 152 Q HN 0.341 nan 8.270 nan 0.000 0.508 153 D N -0.282 120.138 120.400 0.033 0.000 2.349 153 D HA -0.004 4.630 4.640 -0.010 0.000 0.224 153 D C -0.040 176.382 176.300 0.204 0.000 1.029 153 D CA 0.296 54.352 54.000 0.093 0.000 0.879 153 D CB 0.227 41.203 40.800 0.293 0.000 0.906 153 D HN 0.024 nan 8.370 nan 0.000 0.528 154 S N -0.051 115.717 115.700 0.115 0.000 2.474 154 S HA 0.512 4.976 4.470 -0.010 0.000 0.276 154 S C 0.364 175.008 174.600 0.073 0.000 1.227 154 S CA 0.154 58.421 58.200 0.112 0.000 1.050 154 S CB 0.599 63.831 63.200 0.055 0.000 0.939 154 S HN 0.400 nan 8.310 nan 0.000 0.490 155 G N 3.171 112.039 108.800 0.113 0.000 2.320 155 G HA2 0.096 4.049 3.960 -0.010 0.000 0.274 155 G HA3 0.096 4.049 3.960 -0.010 0.000 0.274 155 G C -1.015 173.978 174.900 0.155 0.000 1.324 155 G CA -0.619 44.523 45.100 0.071 0.000 0.957 155 G HN 0.670 nan 8.290 nan 0.000 0.481 156 T N 1.229 115.835 114.554 0.087 0.000 2.728 156 T HA 0.494 4.838 4.350 -0.010 0.000 0.296 156 T C -0.832 173.950 174.700 0.137 0.000 0.940 156 T CA 0.248 62.431 62.100 0.139 0.000 1.013 156 T CB 0.435 69.347 68.868 0.073 0.000 0.912 156 T HN 0.408 nan 8.240 nan 0.000 0.484 157 W N 2.301 123.605 121.300 0.006 0.000 2.365 157 W HA 0.418 5.072 4.660 -0.009 0.000 0.316 157 W C 0.343 176.879 176.519 0.028 0.000 1.164 157 W CA -0.693 56.659 57.345 0.011 0.000 1.204 157 W CB 0.646 30.109 29.460 0.006 0.000 1.213 157 W HN 0.381 nan 8.180 nan 0.000 0.539 158 T N 3.277 117.953 114.554 0.203 0.000 2.821 158 T HA 0.377 4.721 4.350 -0.010 0.000 0.307 158 T C -0.755 174.043 174.700 0.163 0.000 1.034 158 T CA -0.440 61.750 62.100 0.150 0.000 0.953 158 T CB 0.046 68.957 68.868 0.072 0.000 0.968 158 T HN 0.294 nan 8.240 nan 0.000 0.462 159 c N 3.237 121.955 118.600 0.197 0.000 2.322 159 c HA 0.769 5.333 4.570 -0.010 0.000 0.324 159 c C 0.939 175.147 174.090 0.196 0.000 1.284 159 c CA -0.907 55.533 56.329 0.185 0.000 1.606 159 c CB 0.418 43.029 42.510 0.168 0.000 2.251 159 c HN 0.922 nan 8.230 nan 0.000 0.502 160 T N 2.206 116.835 114.554 0.125 0.000 2.779 160 T HA 0.629 4.973 4.350 -0.010 0.000 0.280 160 T C -0.734 174.001 174.700 0.058 0.000 0.987 160 T CA -0.318 61.841 62.100 0.098 0.000 0.966 160 T CB 0.657 69.550 68.868 0.042 0.000 0.933 160 T HN 0.447 nan 8.240 nan 0.000 0.442 161 V N 6.044 125.993 119.914 0.058 0.000 2.394 161 V HA 0.631 4.745 4.120 -0.010 0.000 0.282 161 V C -0.219 175.766 176.094 -0.182 0.000 1.031 161 V CA -0.810 61.444 62.300 -0.077 0.000 0.881 161 V CB 1.111 32.878 31.823 -0.093 0.000 0.982 161 V HN 0.896 nan 8.190 nan 0.000 0.451 162 L N 4.614 125.720 121.223 -0.195 0.000 2.385 162 L HA 0.708 5.041 4.340 -0.010 0.000 0.273 162 L C -0.647 176.118 176.870 -0.176 0.000 0.990 162 L CA -0.274 54.473 54.840 -0.156 0.000 0.821 162 L CB 2.043 44.059 42.059 -0.072 0.000 1.279 162 L HN 0.728 nan 8.230 nan 0.000 0.412 163 Q N 3.799 123.518 119.800 -0.134 0.000 2.327 163 Q HA 0.508 4.842 4.340 -0.010 0.000 0.270 163 Q C 0.282 176.294 176.000 0.021 0.000 1.022 163 Q CA 0.175 55.965 55.803 -0.022 0.000 0.773 163 Q CB 1.128 29.932 28.738 0.110 0.000 1.251 163 Q HN 0.836 nan 8.270 nan 0.000 0.457 164 N N 2.497 121.210 118.700 0.023 0.000 2.057 164 N HA -0.374 4.360 4.740 -0.010 0.000 0.158 164 N C -0.183 175.335 175.510 0.014 0.000 0.489 164 N CA 2.467 55.532 53.050 0.024 0.000 1.377 164 N CB -0.689 37.820 38.487 0.038 0.000 1.348 164 N HN 0.773 nan 8.380 nan 0.000 0.413 165 Q N 0.296 120.108 119.800 0.020 0.000 2.159 165 Q HA 0.268 4.602 4.340 -0.010 0.000 0.217 165 Q C -0.884 175.124 176.000 0.014 0.000 0.818 165 Q CA 0.042 55.853 55.803 0.014 0.000 1.008 165 Q CB 0.909 29.657 28.738 0.016 0.000 1.148 165 Q HN 0.199 nan 8.270 nan 0.000 0.491 166 K N 1.800 122.209 120.400 0.016 0.000 2.316 166 K HA 0.458 4.772 4.320 -0.010 0.000 0.251 166 K C -0.524 176.070 176.600 -0.011 0.000 0.934 166 K CA -0.477 55.820 56.287 0.017 0.000 0.802 166 K CB 2.008 34.536 32.500 0.047 0.000 1.171 166 K HN 0.044 nan 8.250 nan 0.000 0.426 167 K N -1.065 119.324 120.400 -0.018 0.000 2.426 167 K HA 0.706 5.020 4.320 -0.010 0.000 0.251 167 K C -1.117 175.458 176.600 -0.042 0.000 0.941 167 K CA -1.043 55.217 56.287 -0.044 0.000 0.808 167 K CB 2.248 34.728 32.500 -0.033 0.000 1.265 167 K HN 0.192 nan 8.250 nan 0.000 0.432 168 V N 0.812 120.689 119.914 -0.062 0.000 2.789 168 V HA 0.390 4.504 4.120 -0.010 0.000 0.311 168 V C -1.416 174.596 176.094 -0.137 0.000 1.073 168 V CA -0.519 61.717 62.300 -0.107 0.000 0.921 168 V CB 1.866 33.638 31.823 -0.086 0.000 1.009 168 V HN 0.966 nan 8.190 nan 0.000 0.426 169 E N 4.263 124.324 120.200 -0.232 0.000 2.183 169 E HA 0.563 4.907 4.350 -0.010 0.000 0.271 169 E C -1.785 174.626 176.600 -0.315 0.000 0.919 169 E CA -0.497 55.821 56.400 -0.138 0.000 0.781 169 E CB 1.484 31.144 29.700 -0.065 0.000 1.140 169 E HN 0.556 nan 8.360 nan 0.000 0.402 170 F N 2.154 122.119 119.950 0.025 0.000 2.538 170 F HA 0.483 5.006 4.527 -0.006 0.000 0.325 170 F C 0.088 175.916 175.800 0.048 0.000 1.066 170 F CA -0.829 57.192 58.000 0.035 0.000 0.946 170 F CB 1.800 40.821 39.000 0.036 0.000 1.199 170 F HN 0.198 nan 8.300 nan 0.000 0.473 171 K N 3.284 123.830 120.400 0.245 0.000 2.376 171 K HA 0.636 4.949 4.320 -0.010 0.000 0.257 171 K C -1.427 175.276 176.600 0.172 0.000 0.939 171 K CA -0.524 55.869 56.287 0.177 0.000 0.809 171 K CB 1.850 34.417 32.500 0.111 0.000 1.121 171 K HN 0.382 nan 8.250 nan 0.000 0.425 172 I N 2.294 122.966 120.570 0.169 0.000 2.466 172 I HA 0.258 4.422 4.170 -0.010 0.000 0.289 172 I C -0.791 175.405 176.117 0.132 0.000 1.026 172 I CA -0.806 60.561 61.300 0.110 0.000 1.078 172 I CB 1.865 39.884 38.000 0.032 0.000 1.249 172 I HN 0.498 nan 8.210 nan 0.000 0.429 173 D N 6.661 127.109 120.400 0.080 0.000 2.280 173 D HA 0.542 5.176 4.640 -0.010 0.000 0.243 173 D C -0.456 175.851 176.300 0.011 0.000 1.129 173 D CA -0.000 54.043 54.000 0.073 0.000 0.848 173 D CB 2.504 43.328 40.800 0.040 0.000 1.107 173 D HN 0.253 nan 8.370 nan 0.000 0.471 174 I N 2.018 122.620 120.570 0.054 0.000 2.466 174 I HA 0.136 4.300 4.170 -0.010 0.000 0.289 174 I C -0.448 175.660 176.117 -0.014 0.000 1.026 174 I CA -0.747 60.538 61.300 -0.024 0.000 1.078 174 I CB 2.268 40.222 38.000 -0.077 0.000 1.249 174 I HN 0.010 nan 8.210 nan 0.000 0.429 175 V N 7.217 127.043 119.914 -0.146 0.000 2.383 175 V HA 0.436 4.550 4.120 -0.010 0.000 0.275 175 V C -0.361 175.710 176.094 -0.039 0.000 1.036 175 V CA -0.598 61.623 62.300 -0.131 0.000 0.889 175 V CB 1.574 33.204 31.823 -0.322 0.000 0.985 175 V HN 0.388 nan 8.190 nan 0.000 0.459 176 V N 7.331 127.255 119.914 0.016 0.000 2.378 176 V HA 0.509 4.623 4.120 -0.010 0.000 0.288 176 V C -0.119 175.995 176.094 0.033 0.000 1.016 176 V CA -0.380 61.943 62.300 0.037 0.000 0.840 176 V CB 1.430 33.293 31.823 0.067 0.000 0.994 176 V HN 0.628 nan 8.190 nan 0.000 0.431 177 L N 3.115 124.358 121.223 0.034 0.000 2.304 177 L HA 0.888 5.222 4.340 -0.010 0.000 0.268 177 L C 0.759 177.647 176.870 0.029 0.000 1.010 177 L CA -0.586 54.274 54.840 0.033 0.000 0.813 177 L CB 1.719 43.802 42.059 0.041 0.000 1.315 177 L HN 0.712 nan 8.230 nan 0.000 0.445 178 A N 0.000 122.835 122.820 0.025 0.000 2.254 178 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 178 A CA 0.000 52.050 52.037 0.021 0.000 0.836 178 A CB 0.000 19.011 19.000 0.018 0.000 0.831 178 A HN 0.000 nan 8.150 nan 0.000 0.486