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 3ngy_1_C DATA FIRST_RESID 9 DATA SEQUENCE GLcDRFRGFY PVVIDVETAG FNAKTDALLE IAAITLKMDE QGWLMPDTTL DATA SEQUENCE HFHVEPFVGX XXXXXXXXXX XXXXXXXXXG AVSGYEALHE IFKVVRKGIK DATA SEQUENCE ASGcNRAIMV AHNANFDHSF MMAAAERASL KRNPFHPFAT FDTAALAGLA DATA SEQUENCE LGQTVLSKAC QTAGMDFDST QAHSALYDTE RTAVLFCEIV NRWKRLGGWP DATA SEQUENCE LS 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G C 0.000 174.921 174.900 0.035 0.000 0.946 9 G CA 0.000 45.124 45.100 0.041 0.000 0.502 10 L N 0.766 122.029 121.223 0.066 0.000 1.978 10 L HA -0.154 4.186 4.340 0.000 0.000 0.218 10 L C 2.310 179.252 176.870 0.120 0.000 1.075 10 L CA 1.891 56.792 54.840 0.100 0.000 0.767 10 L CB -0.034 42.126 42.059 0.168 0.000 0.890 10 L HN 0.623 nan 8.230 nan 0.000 0.434 11 c N -0.082 118.600 118.600 0.137 0.000 2.578 11 c HA 0.019 4.589 4.570 0.000 0.000 0.285 11 c C 1.775 175.913 174.090 0.081 0.000 1.297 11 c CA -0.351 56.062 56.329 0.140 0.000 1.690 11 c CB -1.214 41.373 42.510 0.129 0.000 1.773 11 c HN 0.523 nan 8.230 nan 0.000 0.594 12 D N 0.475 120.910 120.400 0.058 0.000 2.324 12 D HA -0.014 4.626 4.640 0.000 0.000 0.212 12 D C 2.341 178.674 176.300 0.055 0.000 0.984 12 D CA 0.464 54.506 54.000 0.070 0.000 0.885 12 D CB -0.141 40.709 40.800 0.084 0.000 0.996 12 D HN 0.249 nan 8.370 nan 0.000 0.505 13 R N 0.471 120.902 120.500 -0.115 0.000 2.081 13 R HA -0.037 4.304 4.340 0.000 0.000 0.235 13 R C 0.729 176.595 176.300 -0.722 0.000 1.131 13 R CA 1.149 56.912 56.100 -0.563 0.000 0.960 13 R CB -0.471 29.255 30.300 -0.956 0.000 0.856 13 R HN 0.104 nan 8.270 nan 0.000 0.436 14 F N -0.023 119.973 119.950 0.076 0.000 2.879 14 F HA 0.381 4.908 4.527 0.001 0.000 0.354 14 F C 0.036 175.957 175.800 0.202 0.000 1.291 14 F CA -0.735 57.384 58.000 0.199 0.000 1.238 14 F CB 0.285 39.513 39.000 0.381 0.000 1.005 14 F HN -0.072 nan 8.300 nan 0.000 0.508 15 R N 1.382 121.999 120.500 0.195 0.000 3.188 15 R HA -0.214 4.126 4.340 0.000 0.000 0.247 15 R C 1.013 177.240 176.300 -0.122 0.000 0.918 15 R CA 0.874 57.011 56.100 0.062 0.000 0.629 15 R CB -1.515 28.832 30.300 0.078 0.000 1.087 15 R HN 0.958 nan 8.270 nan 0.000 0.462 16 G N -1.003 107.767 108.800 -0.050 0.000 2.179 16 G HA2 -0.339 3.622 3.960 0.000 0.000 0.260 16 G HA3 -0.339 3.622 3.960 0.000 0.000 0.260 16 G C -0.038 174.776 174.900 -0.143 0.000 0.977 16 G CA 0.249 45.270 45.100 -0.133 0.000 0.641 16 G HN 0.356 nan 8.290 nan 0.000 0.533 17 F N 0.068 120.086 119.950 0.115 0.000 2.396 17 F HA 0.590 5.119 4.527 0.002 0.000 0.343 17 F C 0.410 176.290 175.800 0.134 0.000 1.104 17 F CA -1.579 56.451 58.000 0.051 0.000 1.161 17 F CB 0.884 39.835 39.000 -0.080 0.000 1.146 17 F HN 0.111 nan 8.300 nan 0.000 0.522 18 Y N 6.329 126.715 120.300 0.144 0.000 2.504 18 Y HA 0.390 4.941 4.550 0.001 0.000 0.339 18 Y C -2.413 173.464 175.900 -0.038 0.000 0.974 18 Y CA -3.257 54.877 58.100 0.057 0.000 1.232 18 Y CB 0.525 38.971 38.460 -0.024 0.000 1.108 18 Y HN 0.302 nan 8.280 nan 0.000 0.509 19 P HA 0.117 nan 4.420 nan 0.000 0.276 19 P C -1.168 175.936 177.300 -0.327 0.000 1.243 19 P CA 0.157 63.052 63.100 -0.341 0.000 0.768 19 P CB 1.684 33.179 31.700 -0.342 0.000 0.856 20 V N 4.875 124.693 119.914 -0.159 0.000 2.483 20 V HA 0.166 4.286 4.120 0.000 0.000 0.297 20 V C 0.362 176.450 176.094 -0.009 0.000 1.027 20 V CA -0.927 61.371 62.300 -0.004 0.000 0.855 20 V CB 2.153 34.133 31.823 0.260 0.000 0.995 20 V HN 0.251 nan 8.190 nan 0.000 0.424 21 V N 6.218 126.097 119.914 -0.059 0.000 2.508 21 V HA 0.370 4.490 4.120 0.000 0.000 0.281 21 V C 0.057 176.146 176.094 -0.007 0.000 1.041 21 V CA 0.065 62.322 62.300 -0.071 0.000 1.016 21 V CB 0.810 32.591 31.823 -0.070 0.000 0.984 21 V HN 0.565 nan 8.190 nan 0.000 0.478 22 I N 3.977 124.533 120.570 -0.024 0.000 2.582 22 I HA 0.526 4.696 4.170 0.000 0.000 0.292 22 I C -0.729 175.378 176.117 -0.017 0.000 1.066 22 I CA -0.401 60.888 61.300 -0.018 0.000 1.053 22 I CB 2.136 40.092 38.000 -0.074 0.000 1.241 22 I HN 0.712 nan 8.210 nan 0.000 0.421 23 D N 4.004 124.400 120.400 -0.006 0.000 2.879 23 D HA 0.636 5.276 4.640 0.000 0.000 0.236 23 D C -1.654 174.638 176.300 -0.012 0.000 1.171 23 D CA -0.262 53.735 54.000 -0.006 0.000 0.868 23 D CB 2.467 43.264 40.800 -0.005 0.000 1.598 23 D HN 0.153 nan 8.370 nan 0.000 0.497 24 V N 2.629 122.522 119.914 -0.035 0.000 2.588 24 V HA 0.484 4.604 4.120 0.000 0.000 0.304 24 V C -0.632 175.390 176.094 -0.120 0.000 1.042 24 V CA -0.694 61.558 62.300 -0.079 0.000 0.877 24 V CB 1.807 33.563 31.823 -0.112 0.000 0.996 24 V HN 0.562 nan 8.190 nan 0.000 0.425 25 E N 2.588 122.723 120.200 -0.108 0.000 2.166 25 E HA 0.714 5.064 4.350 0.000 0.000 0.275 25 E C -0.258 176.236 176.600 -0.178 0.000 0.941 25 E CA -0.148 56.190 56.400 -0.103 0.000 0.784 25 E CB 1.793 31.483 29.700 -0.017 0.000 1.115 25 E HN 0.896 nan 8.360 nan 0.000 0.399 26 T N -0.665 113.755 114.554 -0.225 0.000 2.883 26 T HA 0.684 5.034 4.350 0.000 0.000 0.296 26 T C 0.597 175.237 174.700 -0.099 0.000 1.117 26 T CA -0.355 61.586 62.100 -0.265 0.000 1.006 26 T CB 1.648 70.096 68.868 -0.701 0.000 1.191 26 T HN 0.209 nan 8.240 nan 0.000 0.508 27 A N 0.402 123.204 122.820 -0.031 0.000 2.119 27 A HA 0.643 4.963 4.320 0.000 0.000 0.216 27 A C 1.185 178.796 177.584 0.044 0.000 1.152 27 A CA 0.881 52.932 52.037 0.023 0.000 0.708 27 A CB -0.775 18.255 19.000 0.050 0.000 0.805 27 A HN 1.455 nan 8.150 nan 0.000 0.460 28 G N -2.530 106.301 108.800 0.052 0.000 2.687 28 G HA2 0.418 4.378 3.960 0.000 0.000 0.291 28 G HA3 0.418 4.378 3.960 0.000 0.000 0.291 28 G C 0.130 175.106 174.900 0.127 0.000 1.420 28 G CA -0.035 45.099 45.100 0.057 0.000 0.796 28 G HN 0.450 nan 8.290 nan 0.000 0.485 29 F N -0.982 119.060 119.950 0.153 0.000 2.664 29 F HA 0.370 4.904 4.527 0.012 0.000 0.296 29 F C 0.753 176.717 175.800 0.274 0.000 1.125 29 F CA -0.448 57.660 58.000 0.181 0.000 1.444 29 F CB 0.182 39.233 39.000 0.085 0.000 1.114 29 F HN 0.246 nan 8.300 nan 0.000 0.576 30 N N 1.854 120.301 118.700 -0.421 0.000 2.415 30 N HA 0.199 4.939 4.740 0.000 0.000 0.250 30 N C 1.143 176.559 175.510 -0.157 0.000 1.127 30 N CA 0.523 53.409 53.050 -0.272 0.000 0.945 30 N CB 1.191 39.389 38.487 -0.482 0.000 1.196 30 N HN 0.315 nan 8.380 nan 0.000 0.499 31 A N 4.686 127.377 122.820 -0.214 0.000 2.024 31 A HA -0.141 4.179 4.320 0.000 0.000 0.220 31 A C 1.897 179.138 177.584 -0.571 0.000 1.164 31 A CA 1.240 52.794 52.037 -0.805 0.000 0.643 31 A CB -0.100 18.623 19.000 -0.461 0.000 0.806 31 A HN 0.621 nan 8.150 nan 0.000 0.451 32 K N -0.932 119.302 120.400 -0.277 0.000 2.305 32 K HA -0.035 4.286 4.320 0.000 0.000 0.199 32 K C 1.617 178.130 176.600 -0.145 0.000 1.047 32 K CA 1.631 57.811 56.287 -0.179 0.000 0.976 32 K CB -0.066 32.377 32.500 -0.096 0.000 0.765 32 K HN 0.745 nan 8.250 nan 0.000 0.474 33 T N -2.933 111.534 114.554 -0.145 0.000 3.010 33 T HA 0.102 4.453 4.350 0.000 0.000 0.253 33 T C 0.450 175.141 174.700 -0.014 0.000 0.939 33 T CA -0.434 61.626 62.100 -0.067 0.000 0.910 33 T CB 0.341 69.173 68.868 -0.060 0.000 1.226 33 T HN -0.193 nan 8.240 nan 0.000 0.508 34 D N 2.222 122.612 120.400 -0.016 0.000 2.358 34 D HA 0.599 5.239 4.640 0.000 0.000 0.244 34 D C -0.066 176.365 176.300 0.217 0.000 1.163 34 D CA -0.067 54.005 54.000 0.120 0.000 0.945 34 D CB 1.436 42.334 40.800 0.163 0.000 1.152 34 D HN 0.539 nan 8.370 nan 0.000 0.451 35 A N 1.197 124.114 122.820 0.162 0.000 2.328 35 A HA 0.349 4.670 4.320 0.000 0.000 0.284 35 A C -0.340 177.279 177.584 0.058 0.000 1.160 35 A CA -0.522 51.531 52.037 0.025 0.000 0.818 35 A CB 0.427 19.347 19.000 -0.133 0.000 1.087 35 A HN 0.428 nan 8.150 nan 0.000 0.504 36 L N 3.148 124.398 121.223 0.046 0.000 2.360 36 L HA 0.346 4.686 4.340 0.000 0.000 0.276 36 L C 0.390 177.222 176.870 -0.063 0.000 1.121 36 L CA 0.374 55.220 54.840 0.010 0.000 0.845 36 L CB 0.311 42.403 42.059 0.056 0.000 1.143 36 L HN 0.749 nan 8.230 nan 0.000 0.452 37 L N 2.988 124.176 121.223 -0.059 0.000 2.500 37 L HA 0.439 4.780 4.340 0.000 0.000 0.219 37 L C 0.383 177.260 176.870 0.013 0.000 1.057 37 L CA 0.004 54.832 54.840 -0.021 0.000 0.854 37 L CB 0.224 42.282 42.059 -0.001 0.000 1.078 37 L HN 0.681 nan 8.230 nan 0.000 0.480 38 E N 0.265 120.454 120.200 -0.020 0.000 2.378 38 E HA 0.504 4.854 4.350 0.000 0.000 0.283 38 E C -1.817 174.769 176.600 -0.023 0.000 0.979 38 E CA -0.446 55.932 56.400 -0.035 0.000 0.795 38 E CB 3.133 32.830 29.700 -0.006 0.000 1.221 38 E HN 0.027 nan 8.360 nan 0.000 0.428 39 I N 2.374 122.945 120.570 0.002 0.000 2.752 39 I HA 0.786 4.956 4.170 0.000 0.000 0.295 39 I C -1.943 174.257 176.117 0.139 0.000 1.219 39 I CA -0.471 60.861 61.300 0.053 0.000 1.030 39 I CB 1.744 39.766 38.000 0.037 0.000 1.259 39 I HN 0.646 nan 8.210 nan 0.000 0.423 40 A N 5.495 128.388 122.820 0.122 0.000 2.414 40 A HA 0.969 5.290 4.320 0.000 0.000 0.306 40 A C -1.414 176.220 177.584 0.084 0.000 1.054 40 A CA -0.310 51.803 52.037 0.127 0.000 0.724 40 A CB 1.762 20.807 19.000 0.075 0.000 1.267 40 A HN 1.008 nan 8.150 nan 0.000 0.418 41 A N 1.616 124.494 122.820 0.098 0.000 2.414 41 A HA 0.812 5.132 4.320 0.000 0.000 0.306 41 A C -1.022 176.612 177.584 0.082 0.000 1.054 41 A CA -0.362 51.739 52.037 0.107 0.000 0.724 41 A CB 0.862 19.969 19.000 0.178 0.000 1.267 41 A HN 0.785 nan 8.150 nan 0.000 0.418 42 I N 2.708 123.316 120.570 0.065 0.000 2.468 42 I HA 0.278 4.448 4.170 0.000 0.000 0.284 42 I C 0.529 176.669 176.117 0.039 0.000 1.038 42 I CA -0.439 60.888 61.300 0.045 0.000 1.083 42 I CB 2.231 40.240 38.000 0.014 0.000 1.223 42 I HN 0.823 nan 8.210 nan 0.000 0.443 43 T N 4.736 119.326 114.554 0.061 0.000 2.849 43 T HA 0.696 5.046 4.350 0.000 0.000 0.284 43 T C -0.175 174.514 174.700 -0.019 0.000 1.004 43 T CA -0.541 61.566 62.100 0.013 0.000 1.021 43 T CB 1.423 70.380 68.868 0.148 0.000 1.013 43 T HN 0.342 nan 8.240 nan 0.000 0.527 44 L N 0.781 121.936 121.223 -0.113 0.000 2.301 44 L HA 0.727 5.067 4.340 0.000 0.000 0.264 44 L C -0.075 176.801 176.870 0.009 0.000 1.016 44 L CA -1.343 53.486 54.840 -0.017 0.000 0.821 44 L CB 2.156 44.234 42.059 0.032 0.000 1.346 44 L HN 0.903 nan 8.230 nan 0.000 0.429 45 K N 0.751 121.197 120.400 0.077 0.000 2.509 45 K HA 0.690 5.011 4.320 0.000 0.000 0.266 45 K C -1.523 175.145 176.600 0.114 0.000 0.987 45 K CA -0.894 55.454 56.287 0.100 0.000 0.868 45 K CB 2.739 35.302 32.500 0.104 0.000 1.421 45 K HN 0.449 nan 8.250 nan 0.000 0.444 46 M N 2.960 122.625 119.600 0.108 0.000 2.294 46 M HA 0.159 4.639 4.480 0.000 0.000 0.335 46 M C -0.863 175.494 176.300 0.095 0.000 1.079 46 M CA -0.718 54.642 55.300 0.101 0.000 0.982 46 M CB 1.687 34.326 32.600 0.065 0.000 1.651 46 M HN 0.859 nan 8.290 nan 0.000 0.437 47 D N 2.663 123.134 120.400 0.119 0.000 2.380 47 D HA -0.033 4.607 4.640 0.000 0.000 0.254 47 D C 0.999 177.343 176.300 0.074 0.000 1.288 47 D CA -0.142 53.926 54.000 0.113 0.000 1.008 47 D CB 0.352 41.250 40.800 0.163 0.000 1.099 47 D HN 0.625 nan 8.370 nan 0.000 0.537 48 E N -0.585 119.657 120.200 0.070 0.000 2.265 48 E HA -0.242 4.108 4.350 0.000 0.000 0.196 48 E C 1.184 177.790 176.600 0.009 0.000 0.996 48 E CA 1.134 57.557 56.400 0.039 0.000 0.832 48 E CB -0.378 29.348 29.700 0.043 0.000 0.756 48 E HN 0.476 nan 8.360 nan 0.000 0.491 49 Q N 0.013 119.825 119.800 0.020 0.000 2.424 49 Q HA 0.141 4.481 4.340 0.000 0.000 0.204 49 Q C 1.176 176.980 176.000 -0.327 0.000 0.933 49 Q CA 0.981 56.732 55.803 -0.086 0.000 0.929 49 Q CB 0.657 29.437 28.738 0.071 0.000 1.037 49 Q HN 0.574 nan 8.270 nan 0.000 0.511 50 G N 0.225 108.890 108.800 -0.224 0.000 2.134 50 G HA2 -0.196 3.764 3.960 0.000 0.000 0.209 50 G HA3 -0.196 3.764 3.960 0.000 0.000 0.209 50 G C -0.612 174.112 174.900 -0.294 0.000 0.993 50 G CA -0.289 44.660 45.100 -0.252 0.000 0.669 50 G HN 0.214 nan 8.290 nan 0.000 0.519 51 W N -0.482 120.837 121.300 0.032 0.000 2.316 51 W HA 0.703 5.363 4.660 -0.000 0.000 0.321 51 W C 0.427 176.964 176.519 0.031 0.000 1.203 51 W CA -1.200 56.161 57.345 0.025 0.000 1.214 51 W CB 0.907 30.380 29.460 0.022 0.000 1.169 51 W HN 0.173 nan 8.180 nan 0.000 0.561 52 L N 5.788 127.183 121.223 0.288 0.000 2.307 52 L HA 0.626 4.967 4.340 0.000 0.000 0.282 52 L C -0.086 176.889 176.870 0.175 0.000 1.051 52 L CA -0.825 54.131 54.840 0.194 0.000 0.804 52 L CB 0.569 42.728 42.059 0.167 0.000 1.197 52 L HN 0.545 nan 8.230 nan 0.000 0.431 53 M N 3.361 123.050 119.600 0.148 0.000 2.644 53 M HA 0.640 5.120 4.480 0.000 0.000 0.273 53 M C -2.805 173.553 176.300 0.097 0.000 1.253 53 M CA -1.883 53.485 55.300 0.113 0.000 0.852 53 M CB 1.670 34.329 32.600 0.098 0.000 1.708 53 M HN 0.179 nan 8.290 nan 0.000 0.471 54 P HA 0.147 nan 4.420 nan 0.000 0.266 54 P C -1.064 176.271 177.300 0.058 0.000 1.195 54 P CA 0.414 63.549 63.100 0.058 0.000 0.768 54 P CB 0.669 32.392 31.700 0.039 0.000 0.838 55 D N 1.060 121.495 120.400 0.058 0.000 2.949 55 D HA 0.078 4.719 4.640 0.000 0.000 0.247 55 D C -0.235 176.104 176.300 0.065 0.000 1.552 55 D CA 0.911 54.953 54.000 0.069 0.000 1.231 55 D CB 0.037 40.892 40.800 0.090 0.000 0.990 55 D HN 0.180 nan 8.370 nan 0.000 0.270 56 T N 0.156 114.756 114.554 0.077 0.000 2.829 56 T HA 0.591 4.941 4.350 0.000 0.000 0.282 56 T C -0.628 174.108 174.700 0.060 0.000 0.990 56 T CA -0.344 61.799 62.100 0.072 0.000 1.028 56 T CB 1.581 70.505 68.868 0.094 0.000 0.951 56 T HN -0.002 nan 8.240 nan 0.000 0.460 57 T N 3.987 118.564 114.554 0.038 0.000 2.786 57 T HA 0.596 4.946 4.350 0.000 0.000 0.283 57 T C -0.666 174.037 174.700 0.005 0.000 0.992 57 T CA -0.547 61.565 62.100 0.020 0.000 0.954 57 T CB 0.520 69.385 68.868 -0.005 0.000 0.934 57 T HN 0.186 nan 8.240 nan 0.000 0.440 58 L N 2.994 124.225 121.223 0.014 0.000 2.333 58 L HA 0.731 5.071 4.340 0.000 0.000 0.269 58 L C -0.450 176.372 176.870 -0.081 0.000 1.010 58 L CA -0.737 54.066 54.840 -0.061 0.000 0.818 58 L CB 1.641 43.746 42.059 0.077 0.000 1.306 58 L HN 0.707 nan 8.230 nan 0.000 0.430 59 H N 1.279 120.032 119.070 -0.528 0.000 3.099 59 H HA 0.630 5.186 4.556 0.000 0.000 0.342 59 H C -2.007 172.888 175.328 -0.722 0.000 1.054 59 H CA -0.798 54.992 56.048 -0.430 0.000 1.328 59 H CB 0.838 30.435 29.762 -0.276 0.000 1.876 59 H HN 0.318 nan 8.280 nan 0.000 0.495 60 F N 3.391 123.021 119.950 -0.533 0.000 2.578 60 F HA 0.365 4.892 4.527 -0.000 0.000 0.311 60 F C -0.036 175.422 175.800 -0.571 0.000 1.094 60 F CA -0.814 56.912 58.000 -0.458 0.000 0.923 60 F CB 1.817 40.697 39.000 -0.200 0.000 1.230 60 F HN 0.494 nan 8.300 nan 0.000 0.450 61 H N 2.062 121.062 119.070 -0.117 0.000 2.502 61 H HA 0.548 5.105 4.556 0.000 0.000 0.327 61 H C -0.714 174.609 175.328 -0.008 0.000 1.099 61 H CA -0.349 55.661 56.048 -0.063 0.000 1.323 61 H CB 2.118 31.845 29.762 -0.058 0.000 1.450 61 H HN 0.277 nan 8.280 nan 0.000 0.502 62 V N 3.560 123.524 119.914 0.084 0.000 2.513 62 V HA 0.077 4.197 4.120 0.000 0.000 0.299 62 V C 0.354 176.440 176.094 -0.014 0.000 1.035 62 V CA -0.884 61.422 62.300 0.010 0.000 0.889 62 V CB 2.077 33.878 31.823 -0.037 0.000 0.988 62 V HN 0.672 nan 8.190 nan 0.000 0.440 63 E N 5.620 125.802 120.200 -0.031 0.000 2.052 63 E HA 0.229 4.579 4.350 0.000 0.000 0.283 63 E C -1.783 174.731 176.600 -0.143 0.000 1.071 63 E CA -1.717 54.652 56.400 -0.053 0.000 0.851 63 E CB 1.779 31.474 29.700 -0.010 0.000 1.066 63 E HN 0.417 nan 8.360 nan 0.000 0.396 64 P HA -0.123 nan 4.420 nan 0.000 0.216 64 P C 0.347 177.234 177.300 -0.688 0.000 1.150 64 P CA 1.308 64.005 63.100 -0.672 0.000 0.837 64 P CB 0.130 31.073 31.700 -1.262 0.000 0.786 65 F N -2.201 117.757 119.950 0.014 0.000 2.683 65 F HA 0.164 4.691 4.527 -0.000 0.000 0.306 65 F C 0.874 176.674 175.800 0.000 0.000 1.102 65 F CA -0.781 57.223 58.000 0.007 0.000 1.244 65 F CB -0.607 38.396 39.000 0.004 0.000 1.029 65 F HN -0.283 nan 8.300 nan 0.000 0.545 66 V N -0.709 119.262 119.914 0.096 0.000 2.732 66 V HA 0.852 4.972 4.120 0.000 0.000 0.297 66 V C 0.637 176.750 176.094 0.032 0.000 1.060 66 V CA -0.516 61.821 62.300 0.060 0.000 1.038 66 V CB 0.699 32.541 31.823 0.032 0.000 1.003 66 V HN 0.171 nan 8.190 nan 0.000 0.481 89 A N 0.445 123.305 122.820 0.066 0.000 2.520 89 A HA 0.622 4.943 4.320 0.000 0.000 0.235 89 A C 0.751 178.377 177.584 0.070 0.000 1.065 89 A CA 0.781 52.871 52.037 0.088 0.000 0.764 89 A CB 0.406 19.438 19.000 0.054 0.000 1.002 89 A HN 1.587 nan 8.150 nan 0.000 0.502 90 V N -0.077 119.875 119.914 0.064 0.000 3.126 90 V HA 0.847 4.967 4.120 0.000 0.000 0.314 90 V C 0.304 176.383 176.094 -0.026 0.000 1.138 90 V CA -0.276 62.032 62.300 0.013 0.000 1.034 90 V CB 1.163 32.977 31.823 -0.014 0.000 1.075 90 V HN 1.475 nan 8.190 nan 0.000 0.442 91 S N 0.793 116.473 115.700 -0.032 0.000 2.584 91 S HA 0.359 4.829 4.470 0.000 0.000 0.270 91 S C 1.411 175.973 174.600 -0.063 0.000 1.346 91 S CA 0.202 58.384 58.200 -0.029 0.000 1.018 91 S CB 0.729 63.932 63.200 0.005 0.000 0.899 91 S HN 1.870 nan 8.310 nan 0.000 0.542 92 G N 0.634 109.401 108.800 -0.055 0.000 2.440 92 G HA2 -0.254 3.707 3.960 0.000 0.000 0.218 92 G HA3 -0.254 3.707 3.960 0.000 0.000 0.218 92 G C 1.090 175.932 174.900 -0.097 0.000 1.154 92 G CA 1.105 46.155 45.100 -0.083 0.000 0.767 92 G HN 0.892 nan 8.290 nan 0.000 0.552 93 Y N 1.172 121.391 120.300 -0.135 0.000 2.081 93 Y HA -0.213 4.337 4.550 0.000 0.000 0.280 93 Y C 2.774 178.575 175.900 -0.165 0.000 1.163 93 Y CA 2.541 60.566 58.100 -0.126 0.000 1.135 93 Y CB -0.213 38.194 38.460 -0.087 0.000 0.970 93 Y HN 0.379 nan 8.280 nan 0.000 0.498 94 E N -0.112 120.082 120.200 -0.010 0.000 2.051 94 E HA -0.211 4.139 4.350 0.000 0.000 0.192 94 E C 2.298 178.628 176.600 -0.450 0.000 0.991 94 E CA 1.074 57.384 56.400 -0.150 0.000 0.799 94 E CB -0.376 29.270 29.700 -0.089 0.000 0.748 94 E HN 0.559 nan 8.360 nan 0.000 0.449 95 A N 1.161 123.635 122.820 -0.576 0.000 1.873 95 A HA -0.205 4.115 4.320 0.000 0.000 0.218 95 A C 2.237 179.415 177.584 -0.676 0.000 1.193 95 A CA 1.571 53.032 52.037 -0.960 0.000 0.629 95 A CB -0.873 17.783 19.000 -0.574 0.000 0.826 95 A HN 0.339 nan 8.150 nan 0.000 0.447 96 L N -1.713 119.181 121.223 -0.548 0.000 2.056 96 L HA -0.187 4.153 4.340 0.000 0.000 0.207 96 L C 2.763 179.088 176.870 -0.908 0.000 1.078 96 L CA 1.542 55.934 54.840 -0.748 0.000 0.749 96 L CB -0.646 40.963 42.059 -0.751 0.000 0.901 96 L HN 0.589 nan 8.230 nan 0.000 0.433 97 H N 0.339 118.965 119.070 -0.740 0.000 2.357 97 H HA -0.133 4.423 4.556 0.000 0.000 0.301 97 H C 2.039 177.217 175.328 -0.251 0.000 1.082 97 H CA 1.384 57.123 56.048 -0.516 0.000 1.342 97 H CB 0.397 29.810 29.762 -0.581 0.000 1.389 97 H HN 0.305 nan 8.280 nan 0.000 0.511 98 E N 0.639 120.766 120.200 -0.123 0.000 2.110 98 E HA -0.121 4.229 4.350 0.000 0.000 0.193 98 E C 2.629 179.261 176.600 0.054 0.000 0.988 98 E CA 0.576 56.978 56.400 0.004 0.000 0.804 98 E CB -0.166 29.535 29.700 0.002 0.000 0.745 98 E HN 0.565 nan 8.360 nan 0.000 0.458 99 I N 0.359 120.930 120.570 0.003 0.000 2.179 99 I HA -0.254 3.916 4.170 0.000 0.000 0.242 99 I C 2.380 178.656 176.117 0.267 0.000 1.088 99 I CA 1.203 62.593 61.300 0.149 0.000 1.357 99 I CB -0.359 37.710 38.000 0.114 0.000 1.051 99 I HN 0.039 nan 8.210 nan 0.000 0.409 100 F N 0.895 120.822 119.950 -0.038 0.000 2.171 100 F HA -0.248 4.279 4.527 -0.001 0.000 0.300 100 F C 2.709 178.412 175.800 -0.161 0.000 1.090 100 F CA 0.776 58.714 58.000 -0.103 0.000 1.293 100 F CB -0.242 38.628 39.000 -0.216 0.000 1.013 100 F HN 0.060 nan 8.300 nan 0.000 0.486 101 K N 0.890 121.295 120.400 0.008 0.000 2.026 101 K HA -0.149 4.172 4.320 0.000 0.000 0.208 101 K C 1.916 178.528 176.600 0.021 0.000 1.048 101 K CA 1.385 57.662 56.287 -0.016 0.000 0.929 101 K CB -0.268 32.250 32.500 0.031 0.000 0.713 101 K HN 0.032 nan 8.250 nan 0.000 0.439 102 V N 0.905 120.861 119.914 0.069 0.000 2.343 102 V HA -0.220 3.900 4.120 0.000 0.000 0.247 102 V C 2.340 178.459 176.094 0.042 0.000 1.051 102 V CA 1.482 63.828 62.300 0.075 0.000 1.036 102 V CB -0.096 31.802 31.823 0.125 0.000 0.654 102 V HN 0.185 nan 8.190 nan 0.000 0.451 103 V N -0.268 119.681 119.914 0.058 0.000 2.295 103 V HA -0.252 3.868 4.120 0.000 0.000 0.246 103 V C 2.569 178.513 176.094 -0.250 0.000 1.049 103 V CA 2.025 64.306 62.300 -0.032 0.000 1.024 103 V CB -0.771 31.044 31.823 -0.014 0.000 0.648 103 V HN 0.455 nan 8.190 nan 0.000 0.447 104 R N 0.218 120.609 120.500 -0.182 0.000 2.105 104 R HA -0.246 4.094 4.340 0.000 0.000 0.239 104 R C 2.368 178.544 176.300 -0.206 0.000 1.135 104 R CA 1.879 57.855 56.100 -0.205 0.000 0.967 104 R CB -0.330 29.888 30.300 -0.137 0.000 0.861 104 R HN 0.463 nan 8.270 nan 0.000 0.442 105 K N 0.259 120.569 120.400 -0.151 0.000 2.025 105 K HA -0.065 4.255 4.320 0.000 0.000 0.207 105 K C 1.961 178.448 176.600 -0.187 0.000 1.049 105 K CA 1.847 58.063 56.287 -0.118 0.000 0.933 105 K CB -0.684 31.789 32.500 -0.045 0.000 0.714 105 K HN 0.136 nan 8.250 nan 0.000 0.438 106 G N 1.117 109.737 108.800 -0.300 0.000 2.421 106 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 106 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 106 G C 1.619 176.038 174.900 -0.802 0.000 1.171 106 G CA 1.155 45.959 45.100 -0.494 0.000 0.775 106 G HN 0.327 nan 8.290 nan 0.000 0.543 107 I N 0.512 120.508 120.570 -0.956 0.000 2.099 107 I HA -0.207 3.963 4.170 0.000 0.000 0.239 107 I C 2.717 178.672 176.117 -0.270 0.000 1.066 107 I CA 1.759 62.709 61.300 -0.584 0.000 1.324 107 I CB -0.216 37.534 38.000 -0.417 0.000 1.037 107 I HN 0.135 nan 8.210 nan 0.000 0.401 108 K N 1.567 121.837 120.400 -0.216 0.000 2.044 108 K HA -0.192 4.128 4.320 0.000 0.000 0.210 108 K C 2.029 178.579 176.600 -0.083 0.000 1.049 108 K CA 2.044 58.258 56.287 -0.121 0.000 0.927 108 K CB -0.542 31.898 32.500 -0.098 0.000 0.713 108 K HN 0.316 nan 8.250 nan 0.000 0.443 109 A N -0.346 122.423 122.820 -0.084 0.000 1.902 109 A HA -0.108 4.212 4.320 0.000 0.000 0.217 109 A C 2.207 179.789 177.584 -0.003 0.000 1.181 109 A CA 2.178 54.196 52.037 -0.032 0.000 0.623 109 A CB -0.647 18.344 19.000 -0.015 0.000 0.818 109 A HN 0.375 nan 8.150 nan 0.000 0.443 110 S N -1.927 113.774 115.700 0.001 0.000 2.528 110 S HA 0.345 4.815 4.470 0.000 0.000 0.219 110 S C 1.353 175.978 174.600 0.042 0.000 0.985 110 S CA 0.817 59.054 58.200 0.063 0.000 0.914 110 S CB 0.123 63.425 63.200 0.170 0.000 0.776 110 S HN 1.676 nan 8.310 nan 0.000 0.526 111 G N 1.210 110.011 108.800 0.001 0.000 2.137 111 G HA2 -0.276 3.685 3.960 0.000 0.000 0.237 111 G HA3 -0.276 3.685 3.960 0.000 0.000 0.237 111 G C 0.244 175.142 174.900 -0.003 0.000 1.002 111 G CA 0.013 45.110 45.100 -0.005 0.000 0.702 111 G HN 0.578 nan 8.290 nan 0.000 0.515 112 c N -0.653 117.947 118.600 0.000 0.000 2.480 112 c HA 0.696 5.266 4.570 0.000 0.000 0.344 112 c C 1.460 175.521 174.090 -0.050 0.000 1.380 112 c CA 0.170 56.503 56.329 0.006 0.000 2.386 112 c CB 1.150 43.712 42.510 0.087 0.000 2.210 112 c HN 0.774 nan 8.230 nan 0.000 0.640 113 N N -1.207 117.451 118.700 -0.071 0.000 2.143 113 N HA 0.240 4.980 4.740 0.000 0.000 0.222 113 N C -0.202 175.258 175.510 -0.084 0.000 1.264 113 N CA -0.308 52.689 53.050 -0.088 0.000 0.897 113 N CB 0.380 38.810 38.487 -0.096 0.000 1.092 113 N HN 0.751 nan 8.380 nan 0.000 0.516 114 R N -0.368 120.103 120.500 -0.049 0.000 2.687 114 R HA 0.698 5.038 4.340 0.000 0.000 0.265 114 R C -1.882 174.477 176.300 0.098 0.000 1.048 114 R CA -0.452 55.654 56.100 0.010 0.000 0.884 114 R CB 1.313 31.679 30.300 0.111 0.000 1.258 114 R HN 0.167 nan 8.270 nan 0.000 0.469 115 A N 3.290 126.057 122.820 -0.088 0.000 2.293 115 A HA 0.704 5.024 4.320 0.000 0.000 0.302 115 A C -0.777 176.704 177.584 -0.171 0.000 1.119 115 A CA -0.558 51.353 52.037 -0.210 0.000 0.823 115 A CB 0.639 19.165 19.000 -0.791 0.000 1.097 115 A HN 0.676 nan 8.150 nan 0.000 0.491 116 I N 1.839 122.276 120.570 -0.221 0.000 2.498 116 I HA 0.437 4.607 4.170 0.000 0.000 0.290 116 I C -0.282 175.729 176.117 -0.176 0.000 1.032 116 I CA -0.910 60.153 61.300 -0.395 0.000 1.073 116 I CB 1.573 38.890 38.000 -1.138 0.000 1.251 116 I HN 0.864 nan 8.210 nan 0.000 0.426 117 M N 8.008 127.607 119.600 -0.001 0.000 2.200 117 M HA 0.373 4.853 4.480 0.000 0.000 0.355 117 M C -1.591 174.576 176.300 -0.223 0.000 1.283 117 M CA -0.098 55.199 55.300 -0.006 0.000 1.124 117 M CB 0.837 33.415 32.600 -0.037 0.000 1.625 117 M HN 0.406 nan 8.290 nan 0.000 0.463 118 V N 5.385 125.167 119.914 -0.221 0.000 2.435 118 V HA 0.941 5.062 4.120 0.000 0.000 0.290 118 V C -0.148 175.853 176.094 -0.155 0.000 1.030 118 V CA -0.323 61.806 62.300 -0.285 0.000 0.881 118 V CB 0.866 32.349 31.823 -0.567 0.000 0.983 118 V HN 1.021 nan 8.190 nan 0.000 0.445 119 A N 3.153 125.917 122.820 -0.093 0.000 2.567 119 A HA 0.632 4.953 4.320 0.000 0.000 0.291 119 A C -1.508 176.100 177.584 0.041 0.000 1.048 119 A CA -0.708 51.323 52.037 -0.010 0.000 0.661 119 A CB 0.948 19.946 19.000 -0.003 0.000 1.288 119 A HN 0.892 nan 8.150 nan 0.000 0.424 120 H N 0.875 119.945 119.070 -0.001 0.000 2.620 120 H HA 0.456 5.012 4.556 -0.000 0.000 0.313 120 H C 0.527 175.887 175.328 0.053 0.000 1.075 120 H CA 1.460 57.518 56.048 0.016 0.000 1.397 120 H CB 0.091 29.856 29.762 0.006 0.000 1.446 120 H HN 0.746 nan 8.280 nan 0.000 0.493 121 N N 2.652 121.270 118.700 -0.137 0.000 2.714 121 N HA -0.277 4.463 4.740 0.000 0.000 0.253 121 N C 0.820 176.376 175.510 0.077 0.000 1.024 121 N CA 0.223 53.299 53.050 0.044 0.000 0.726 121 N CB -0.553 38.075 38.487 0.236 0.000 0.908 121 N HN 0.748 nan 8.380 nan 0.000 0.542 122 A N 0.803 123.602 122.820 -0.035 0.000 1.948 122 A HA -0.309 4.012 4.320 0.000 0.000 0.220 122 A C 2.116 179.655 177.584 -0.074 0.000 1.177 122 A CA 1.933 53.944 52.037 -0.043 0.000 0.636 122 A CB -0.482 18.461 19.000 -0.095 0.000 0.815 122 A HN 0.761 nan 8.150 nan 0.000 0.449 123 N N -0.694 117.861 118.700 -0.241 0.000 2.069 123 N HA -0.247 4.493 4.740 0.000 0.000 0.196 123 N C 1.598 176.947 175.510 -0.268 0.000 1.024 123 N CA 2.293 55.117 53.050 -0.376 0.000 0.869 123 N CB -0.318 37.747 38.487 -0.703 0.000 1.035 123 N HN 0.461 nan 8.380 nan 0.000 0.434 124 F N 1.224 121.232 119.950 0.096 0.000 2.128 124 F HA 0.014 4.537 4.527 -0.006 0.000 0.295 124 F C 2.476 178.368 175.800 0.154 0.000 1.100 124 F CA 0.660 58.739 58.000 0.130 0.000 1.260 124 F CB -0.667 38.400 39.000 0.110 0.000 1.009 124 F HN -0.049 nan 8.300 nan 0.000 0.476 125 D N -0.861 119.698 120.400 0.266 0.000 2.144 125 D HA -0.209 4.432 4.640 0.000 0.000 0.199 125 D C 2.215 178.598 176.300 0.138 0.000 0.984 125 D CA 1.345 55.443 54.000 0.163 0.000 0.834 125 D CB -0.619 40.233 40.800 0.086 0.000 0.955 125 D HN 0.362 nan 8.370 nan 0.000 0.465 126 H N 0.871 119.946 119.070 0.008 0.000 2.321 126 H HA -0.103 4.453 4.556 -0.000 0.000 0.300 126 H C 2.064 177.394 175.328 0.002 0.000 1.087 126 H CA 2.091 58.108 56.048 -0.052 0.000 1.319 126 H CB 0.215 29.921 29.762 -0.093 0.000 1.379 126 H HN 0.130 nan 8.280 nan 0.000 0.501 127 S N -0.344 115.418 115.700 0.104 0.000 2.402 127 S HA -0.156 4.314 4.470 0.000 0.000 0.229 127 S C 2.233 176.844 174.600 0.019 0.000 1.021 127 S CA 0.963 59.192 58.200 0.048 0.000 0.974 127 S CB -1.065 62.208 63.200 0.121 0.000 0.800 127 S HN 0.410 nan 8.310 nan 0.000 0.484 128 F N 1.419 121.367 119.950 -0.002 0.000 2.146 128 F HA 0.118 4.644 4.527 -0.002 0.000 0.298 128 F C 2.579 178.341 175.800 -0.065 0.000 1.096 128 F CA 1.664 59.659 58.000 -0.008 0.000 1.275 128 F CB -0.211 38.807 39.000 0.029 0.000 1.008 128 F HN 0.210 nan 8.300 nan 0.000 0.480 129 M N -0.519 119.153 119.600 0.119 0.000 2.099 129 M HA -0.227 4.254 4.480 0.000 0.000 0.262 129 M C 1.993 178.247 176.300 -0.076 0.000 1.067 129 M CA 1.511 56.809 55.300 -0.003 0.000 1.124 129 M CB -0.069 32.457 32.600 -0.123 0.000 1.353 129 M HN 0.109 nan 8.290 nan 0.000 0.410 130 M N 0.199 119.684 119.600 -0.191 0.000 2.159 130 M HA -0.105 4.376 4.480 0.000 0.000 0.263 130 M C 2.396 178.640 176.300 -0.093 0.000 1.063 130 M CA 1.781 56.981 55.300 -0.166 0.000 1.110 130 M CB -1.725 30.706 32.600 -0.283 0.000 1.374 130 M HN 0.465 nan 8.290 nan 0.000 0.411 131 A N 0.121 122.865 122.820 -0.126 0.000 1.930 131 A HA 0.105 4.426 4.320 0.000 0.000 0.217 131 A C 2.442 179.951 177.584 -0.126 0.000 1.175 131 A CA 1.759 53.709 52.037 -0.144 0.000 0.627 131 A CB -0.746 18.108 19.000 -0.244 0.000 0.815 131 A HN 0.465 nan 8.150 nan 0.000 0.443 132 A N -0.069 122.686 122.820 -0.108 0.000 1.930 132 A HA 0.212 4.533 4.320 0.000 0.000 0.217 132 A C 2.468 180.038 177.584 -0.023 0.000 1.175 132 A CA 1.845 53.851 52.037 -0.053 0.000 0.627 132 A CB -0.906 18.105 19.000 0.018 0.000 0.815 132 A HN 0.976 nan 8.150 nan 0.000 0.443 133 A N -0.390 122.431 122.820 0.002 0.000 1.902 133 A HA -0.171 4.149 4.320 0.000 0.000 0.217 133 A C 1.992 179.613 177.584 0.061 0.000 1.181 133 A CA 1.841 53.912 52.037 0.058 0.000 0.623 133 A CB -0.487 18.637 19.000 0.207 0.000 0.818 133 A HN 0.637 nan 8.150 nan 0.000 0.443 134 E N -0.499 119.719 120.200 0.029 0.000 2.072 134 E HA -0.154 4.196 4.350 0.000 0.000 0.191 134 E C 2.313 178.926 176.600 0.021 0.000 0.985 134 E CA 0.836 57.250 56.400 0.024 0.000 0.801 134 E CB -0.076 29.622 29.700 -0.003 0.000 0.750 134 E HN 0.512 nan 8.360 nan 0.000 0.452 135 R N -0.365 120.135 120.500 0.000 0.000 2.105 135 R HA -0.092 4.249 4.340 0.000 0.000 0.239 135 R C 1.797 178.118 176.300 0.034 0.000 1.135 135 R CA 1.177 57.278 56.100 0.003 0.000 0.967 135 R CB -0.129 30.157 30.300 -0.023 0.000 0.861 135 R HN 0.099 nan 8.270 nan 0.000 0.442 136 A N 0.102 122.957 122.820 0.057 0.000 2.337 136 A HA 0.128 4.449 4.320 0.000 0.000 0.227 136 A C 0.503 178.197 177.584 0.183 0.000 1.259 136 A CA 0.006 52.114 52.037 0.120 0.000 0.870 136 A CB 0.267 19.353 19.000 0.145 0.000 0.927 136 A HN 0.188 nan 8.150 nan 0.000 0.497 137 S N -1.466 114.308 115.700 0.124 0.000 3.587 137 S HA -0.152 4.318 4.470 0.000 0.000 0.337 137 S C 0.132 174.849 174.600 0.196 0.000 1.119 137 S CA 0.622 58.901 58.200 0.131 0.000 0.976 137 S CB -1.998 61.264 63.200 0.104 0.000 0.922 137 S HN 0.569 nan 8.310 nan 0.000 0.503 138 L N 1.330 122.662 121.223 0.182 0.000 2.455 138 L HA 0.164 4.504 4.340 0.000 0.000 0.272 138 L C 0.819 177.796 176.870 0.178 0.000 1.174 138 L CA 0.373 55.321 54.840 0.180 0.000 0.869 138 L CB 0.358 42.489 42.059 0.120 0.000 1.130 138 L HN 0.022 nan 8.230 nan 0.000 0.474 139 K N 4.088 124.599 120.400 0.184 0.000 2.087 139 K HA 0.329 4.649 4.320 0.000 0.000 0.255 139 K C 0.145 176.794 176.600 0.083 0.000 0.988 139 K CA -0.704 55.657 56.287 0.124 0.000 0.915 139 K CB 0.895 33.469 32.500 0.123 0.000 1.043 139 K HN 0.548 nan 8.250 nan 0.000 0.457 140 R N -0.582 119.930 120.500 0.020 0.000 3.322 140 R HA -0.275 4.066 4.340 0.000 0.000 0.253 140 R C -0.576 175.634 176.300 -0.150 0.000 0.987 140 R CA 0.465 56.535 56.100 -0.049 0.000 0.666 140 R CB -2.548 27.728 30.300 -0.040 0.000 1.072 140 R HN 0.820 nan 8.270 nan 0.000 0.447 141 N N 2.399 120.994 118.700 -0.176 0.000 2.414 141 N HA 0.016 4.756 4.740 0.000 0.000 0.268 141 N C -0.843 174.410 175.510 -0.427 0.000 1.286 141 N CA -1.021 51.752 53.050 -0.461 0.000 0.896 141 N CB 0.769 39.124 38.487 -0.220 0.000 1.093 141 N HN 0.149 nan 8.380 nan 0.000 0.480 142 P HA -0.030 nan 4.420 nan 0.000 0.236 142 P C -0.439 176.620 177.300 -0.402 0.000 1.177 142 P CA 0.508 63.338 63.100 -0.450 0.000 0.773 142 P CB 0.122 31.504 31.700 -0.530 0.000 0.878 143 F N 0.498 120.266 119.950 -0.304 0.000 2.399 143 F HA 0.175 4.703 4.527 0.001 0.000 0.342 143 F C 1.670 177.432 175.800 -0.064 0.000 1.106 143 F CA -0.475 57.443 58.000 -0.137 0.000 1.196 143 F CB 0.091 39.022 39.000 -0.114 0.000 1.163 143 F HN -0.040 nan 8.300 nan 0.000 0.547 144 H N 5.779 124.886 119.070 0.062 0.000 2.964 144 H HA 0.032 4.588 4.556 -0.000 0.000 0.328 144 H C -1.626 173.717 175.328 0.025 0.000 1.030 144 H CA -1.137 54.880 56.048 -0.052 0.000 1.445 144 H CB 1.477 31.094 29.762 -0.240 0.000 1.449 144 H HN 0.334 nan 8.280 nan 0.000 0.581 145 P HA -0.079 nan 4.420 nan 0.000 0.233 145 P C 0.502 177.970 177.300 0.280 0.000 1.167 145 P CA 0.883 64.007 63.100 0.040 0.000 0.770 145 P CB -0.022 31.654 31.700 -0.040 0.000 0.837 146 F N -2.584 117.510 119.950 0.241 0.000 2.883 146 F HA 0.608 5.135 4.527 -0.000 0.000 0.351 146 F C 0.451 176.211 175.800 -0.067 0.000 0.970 146 F CA -0.909 57.159 58.000 0.113 0.000 1.130 146 F CB -0.645 38.414 39.000 0.098 0.000 1.015 146 F HN -0.215 nan 8.300 nan 0.000 0.585 147 A N 2.053 124.707 122.820 -0.276 0.000 2.363 147 A HA 0.673 4.993 4.320 0.000 0.000 0.270 147 A C 0.243 177.455 177.584 -0.621 0.000 1.121 147 A CA 0.581 52.283 52.037 -0.558 0.000 0.800 147 A CB -0.164 18.119 19.000 -1.194 0.000 1.052 147 A HN 0.568 nan 8.150 nan 0.000 0.493 148 T N -1.312 112.942 114.554 -0.499 0.000 2.864 148 T HA 0.660 5.010 4.350 0.000 0.000 0.299 148 T C -0.743 173.802 174.700 -0.258 0.000 1.166 148 T CA -0.541 61.273 62.100 -0.477 0.000 1.007 148 T CB 0.983 69.624 68.868 -0.377 0.000 1.219 148 T HN 0.360 nan 8.240 nan 0.000 0.506 149 F N 1.445 121.201 119.950 -0.324 0.000 2.293 149 F HA 0.303 4.829 4.527 -0.001 0.000 0.370 149 F C 0.316 175.990 175.800 -0.209 0.000 1.090 149 F CA -1.108 56.733 58.000 -0.266 0.000 1.133 149 F CB 0.970 39.758 39.000 -0.353 0.000 1.360 149 F HN 0.646 nan 8.300 nan 0.000 0.489 150 D N 2.479 122.890 120.400 0.018 0.000 2.338 150 D HA 0.014 4.655 4.640 0.000 0.000 0.255 150 D C 1.309 177.574 176.300 -0.058 0.000 1.237 150 D CA -0.067 53.897 54.000 -0.060 0.000 0.883 150 D CB 1.358 42.099 40.800 -0.099 0.000 1.087 150 D HN 0.551 nan 8.370 nan 0.000 0.485 151 T N 1.211 115.740 114.554 -0.041 0.000 3.035 151 T HA -0.017 4.333 4.350 0.000 0.000 0.268 151 T C 1.807 176.457 174.700 -0.083 0.000 1.109 151 T CA 0.614 62.739 62.100 0.042 0.000 1.119 151 T CB -0.079 68.917 68.868 0.213 0.000 0.900 151 T HN 0.320 nan 8.240 nan 0.000 0.503 152 A N 1.881 124.429 122.820 -0.454 0.000 1.873 152 A HA 0.349 4.669 4.320 0.000 0.000 0.215 152 A C 2.807 180.295 177.584 -0.160 0.000 1.186 152 A CA 1.660 53.416 52.037 -0.467 0.000 0.616 152 A CB -1.374 17.242 19.000 -0.640 0.000 0.823 152 A HN 0.694 nan 8.150 nan 0.000 0.442 153 A N -0.254 122.483 122.820 -0.138 0.000 1.873 153 A HA -0.002 4.319 4.320 0.000 0.000 0.215 153 A C 2.172 179.710 177.584 -0.076 0.000 1.186 153 A CA 1.419 53.403 52.037 -0.087 0.000 0.616 153 A CB -0.621 18.330 19.000 -0.081 0.000 0.823 153 A HN 0.459 nan 8.150 nan 0.000 0.442 154 L N -0.773 120.407 121.223 -0.072 0.000 2.046 154 L HA -0.212 4.128 4.340 0.000 0.000 0.208 154 L C 3.075 179.915 176.870 -0.051 0.000 1.077 154 L CA 1.144 55.938 54.840 -0.076 0.000 0.747 154 L CB -0.562 41.469 42.059 -0.047 0.000 0.896 154 L HN 0.454 nan 8.230 nan 0.000 0.432 155 A N 0.214 123.028 122.820 -0.011 0.000 1.930 155 A HA -0.075 4.245 4.320 0.000 0.000 0.217 155 A C 2.402 179.983 177.584 -0.004 0.000 1.175 155 A CA 1.483 53.528 52.037 0.012 0.000 0.627 155 A CB -1.098 17.944 19.000 0.070 0.000 0.815 155 A HN 0.438 nan 8.150 nan 0.000 0.443 156 G N 0.065 108.855 108.800 -0.017 0.000 2.440 156 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 156 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 156 G C 1.498 176.382 174.900 -0.026 0.000 1.154 156 G CA 1.301 46.390 45.100 -0.019 0.000 0.767 156 G HN 0.520 nan 8.290 nan 0.000 0.552 157 L N 1.202 122.397 121.223 -0.046 0.000 2.005 157 L HA 0.235 4.575 4.340 0.000 0.000 0.207 157 L C 2.978 179.825 176.870 -0.038 0.000 1.072 157 L CA 2.412 57.219 54.840 -0.056 0.000 0.744 157 L CB -0.759 41.238 42.059 -0.104 0.000 0.895 157 L HN 0.207 nan 8.230 nan 0.000 0.433 158 A N -1.145 121.653 122.820 -0.038 0.000 1.930 158 A HA 0.047 4.367 4.320 0.000 0.000 0.215 158 A C 2.011 179.600 177.584 0.008 0.000 1.176 158 A CA 1.794 53.825 52.037 -0.010 0.000 0.632 158 A CB -0.412 18.578 19.000 -0.017 0.000 0.819 158 A HN 0.495 nan 8.150 nan 0.000 0.445 159 L N -2.473 118.751 121.223 0.002 0.000 2.920 159 L HA 0.337 4.677 4.340 0.000 0.000 0.257 159 L C 1.402 178.274 176.870 0.003 0.000 1.150 159 L CA 0.407 55.251 54.840 0.006 0.000 0.959 159 L CB 0.480 42.541 42.059 0.004 0.000 1.321 159 L HN 0.491 nan 8.230 nan 0.000 0.555 160 G N 0.432 109.232 108.800 0.000 0.000 2.153 160 G HA2 -0.218 3.743 3.960 0.000 0.000 0.252 160 G HA3 -0.218 3.743 3.960 0.000 0.000 0.252 160 G C 0.063 174.964 174.900 0.001 0.000 0.994 160 G CA 0.079 45.179 45.100 -0.000 0.000 0.698 160 G HN 0.305 nan 8.290 nan 0.000 0.521 161 Q N -0.723 119.079 119.800 0.003 0.000 2.365 161 Q HA 0.654 4.995 4.340 0.000 0.000 0.269 161 Q C 0.954 176.970 176.000 0.026 0.000 1.061 161 Q CA 0.090 55.897 55.803 0.007 0.000 0.816 161 Q CB 1.713 30.448 28.738 -0.005 0.000 1.325 161 Q HN 0.541 nan 8.270 nan 0.000 0.446 162 T N -3.419 111.157 114.554 0.037 0.000 2.975 162 T HA 0.248 4.598 4.350 0.000 0.000 0.257 162 T C 0.619 175.427 174.700 0.180 0.000 1.003 162 T CA 0.012 62.152 62.100 0.067 0.000 0.932 162 T CB 0.374 69.258 68.868 0.027 0.000 1.087 162 T HN 0.206 nan 8.240 nan 0.000 0.512 163 V N 3.196 123.170 119.914 0.100 0.000 2.465 163 V HA 0.348 4.468 4.120 0.000 0.000 0.279 163 V C 1.487 177.493 176.094 -0.146 0.000 1.045 163 V CA -0.767 61.560 62.300 0.045 0.000 0.938 163 V CB 1.303 33.108 31.823 -0.030 0.000 0.986 163 V HN 0.293 nan 8.190 nan 0.000 0.467 164 L N 5.294 126.235 121.223 -0.470 0.000 1.971 164 L HA -0.178 4.162 4.340 0.000 0.000 0.215 164 L C 2.606 179.051 176.870 -0.708 0.000 1.072 164 L CA 2.810 57.185 54.840 -0.775 0.000 0.758 164 L CB -0.604 40.929 42.059 -0.876 0.000 0.889 164 L HN 0.900 nan 8.230 nan 0.000 0.433 165 S N -1.085 114.062 115.700 -0.923 0.000 2.359 165 S HA -0.210 4.260 4.470 0.000 0.000 0.224 165 S C 1.992 176.285 174.600 -0.513 0.000 1.035 165 S CA 1.104 58.569 58.200 -1.224 0.000 1.018 165 S CB -0.673 62.015 63.200 -0.854 0.000 0.876 165 S HN 0.433 nan 8.310 nan 0.000 0.448 166 K N 2.212 122.434 120.400 -0.296 0.000 2.026 166 K HA 0.098 4.418 4.320 0.000 0.000 0.208 166 K C 2.600 179.127 176.600 -0.122 0.000 1.048 166 K CA 1.386 57.584 56.287 -0.148 0.000 0.929 166 K CB -1.186 31.261 32.500 -0.088 0.000 0.713 166 K HN 0.517 nan 8.250 nan 0.000 0.439 167 A N 1.313 124.052 122.820 -0.134 0.000 1.877 167 A HA -0.197 4.123 4.320 0.000 0.000 0.216 167 A C 2.721 180.261 177.584 -0.072 0.000 1.186 167 A CA 1.804 53.797 52.037 -0.074 0.000 0.620 167 A CB -1.087 17.894 19.000 -0.031 0.000 0.822 167 A HN 0.382 nan 8.150 nan 0.000 0.443 168 C N -0.967 118.257 119.300 -0.126 0.000 2.413 168 C HA -0.156 4.304 4.460 0.000 0.000 0.277 168 C C 2.941 177.923 174.990 -0.014 0.000 1.228 168 C CA 1.270 60.256 59.018 -0.053 0.000 1.731 168 C CB -1.523 26.203 27.740 -0.022 0.000 2.042 168 C HN 0.697 nan 8.230 nan 0.000 0.468 169 Q N 0.021 119.803 119.800 -0.029 0.000 2.061 169 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 169 Q C 2.203 178.202 176.000 -0.002 0.000 0.984 169 Q CA 2.159 57.965 55.803 0.005 0.000 0.846 169 Q CB -0.509 28.230 28.738 0.001 0.000 0.902 169 Q HN 0.651 nan 8.270 nan 0.000 0.421 170 T N 0.768 115.313 114.554 -0.016 0.000 2.803 170 T HA -0.157 4.193 4.350 0.000 0.000 0.269 170 T C 1.795 176.494 174.700 -0.002 0.000 1.052 170 T CA 1.201 63.296 62.100 -0.008 0.000 1.136 170 T CB -0.224 68.637 68.868 -0.011 0.000 0.864 170 T HN 0.404 nan 8.240 nan 0.000 0.467 171 A N 0.307 123.125 122.820 -0.002 0.000 2.066 171 A HA 0.448 4.768 4.320 0.000 0.000 0.218 171 A C 1.961 179.547 177.584 0.004 0.000 1.157 171 A CA 1.160 53.198 52.037 0.002 0.000 0.670 171 A CB -0.588 18.414 19.000 0.003 0.000 0.804 171 A HN 0.806 nan 8.150 nan 0.000 0.453 172 G N -1.367 107.438 108.800 0.008 0.000 2.135 172 G HA2 -0.174 3.786 3.960 0.000 0.000 0.183 172 G HA3 -0.174 3.786 3.960 0.000 0.000 0.183 172 G C 0.066 174.976 174.900 0.016 0.000 1.004 172 G CA 0.115 45.220 45.100 0.010 0.000 0.677 172 G HN 0.773 nan 8.290 nan 0.000 0.512 173 M N -0.307 119.310 119.600 0.028 0.000 2.654 173 M HA 0.698 5.179 4.480 0.000 0.000 0.310 173 M C -0.750 175.597 176.300 0.078 0.000 1.211 173 M CA -1.081 54.244 55.300 0.042 0.000 0.947 173 M CB 1.001 33.626 32.600 0.040 0.000 1.647 173 M HN -0.116 nan 8.290 nan 0.000 0.481 174 D N 1.110 121.560 120.400 0.083 0.000 2.341 174 D HA 0.449 5.089 4.640 0.000 0.000 0.245 174 D C -1.686 174.744 176.300 0.217 0.000 1.106 174 D CA 0.467 54.537 54.000 0.117 0.000 0.905 174 D CB 1.391 42.237 40.800 0.078 0.000 1.202 174 D HN 0.515 nan 8.370 nan 0.000 0.426 175 F N 1.265 121.261 119.950 0.076 0.000 2.607 175 F HA 0.122 4.650 4.527 0.003 0.000 0.322 175 F C -1.232 174.651 175.800 0.139 0.000 1.176 175 F CA -0.850 57.230 58.000 0.134 0.000 0.977 175 F CB 1.680 40.722 39.000 0.070 0.000 1.242 175 F HN -0.003 nan 8.300 nan 0.000 0.465 176 D N 3.494 123.802 120.400 -0.154 0.000 2.441 176 D HA 0.246 4.887 4.640 0.000 0.000 0.231 176 D C 0.483 176.626 176.300 -0.262 0.000 1.073 176 D CA -0.006 53.898 54.000 -0.160 0.000 0.850 176 D CB 1.914 42.570 40.800 -0.240 0.000 1.062 176 D HN 0.471 nan 8.370 nan 0.000 0.524 177 S N 1.514 117.225 115.700 0.019 0.000 2.440 177 S HA -0.173 4.297 4.470 0.000 0.000 0.238 177 S C 1.959 176.543 174.600 -0.027 0.000 1.010 177 S CA 1.760 60.022 58.200 0.103 0.000 0.972 177 S CB -0.099 63.196 63.200 0.159 0.000 0.774 177 S HN 0.787 nan 8.310 nan 0.000 0.501 178 T N -0.262 114.220 114.554 -0.120 0.000 2.985 178 T HA 0.021 4.371 4.350 0.000 0.000 0.266 178 T C 1.506 176.070 174.700 -0.227 0.000 1.076 178 T CA 0.629 62.648 62.100 -0.135 0.000 1.135 178 T CB -0.221 68.575 68.868 -0.120 0.000 0.890 178 T HN 0.402 nan 8.240 nan 0.000 0.480 179 Q N 0.711 120.233 119.800 -0.463 0.000 2.424 179 Q HA 0.436 4.776 4.340 0.000 0.000 0.204 179 Q C 1.304 176.992 176.000 -0.520 0.000 0.933 179 Q CA 0.120 55.509 55.803 -0.690 0.000 0.929 179 Q CB 0.057 27.948 28.738 -1.411 0.000 1.037 179 Q HN 0.717 nan 8.270 nan 0.000 0.511 180 A N 0.338 122.991 122.820 -0.278 0.000 2.346 180 A HA 0.028 4.349 4.320 0.000 0.000 0.255 180 A C 0.062 177.761 177.584 0.191 0.000 1.113 180 A CA -0.062 52.022 52.037 0.078 0.000 0.798 180 A CB -0.055 19.092 19.000 0.245 0.000 1.073 180 A HN 0.546 nan 8.150 nan 0.000 0.502 181 H N -1.933 117.190 119.070 0.089 0.000 2.921 181 H HA -0.148 4.407 4.556 -0.002 0.000 0.281 181 H C 0.178 175.529 175.328 0.037 0.000 1.165 181 H CA 1.140 57.221 56.048 0.056 0.000 1.151 181 H CB -1.453 28.332 29.762 0.037 0.000 1.311 181 H HN 0.723 nan 8.280 nan 0.000 0.361 182 S N -0.700 115.066 115.700 0.109 0.000 2.519 182 S HA 0.653 5.123 4.470 0.000 0.000 0.309 182 S C 1.192 175.819 174.600 0.045 0.000 1.100 182 S CA 0.133 58.378 58.200 0.074 0.000 1.059 182 S CB 1.761 64.989 63.200 0.048 0.000 1.008 182 S HN 0.394 nan 8.310 nan 0.000 0.478 183 A N 5.622 128.461 122.820 0.032 0.000 1.882 183 A HA -0.157 4.164 4.320 0.000 0.000 0.220 183 A C 2.066 179.614 177.584 -0.060 0.000 1.253 183 A CA 2.124 54.165 52.037 0.007 0.000 0.664 183 A CB -1.358 17.679 19.000 0.062 0.000 0.838 183 A HN 0.899 nan 8.150 nan 0.000 0.460 184 L N -2.379 118.718 121.223 -0.210 0.000 1.970 184 L HA -0.224 4.116 4.340 0.000 0.000 0.212 184 L C 2.585 179.376 176.870 -0.132 0.000 1.071 184 L CA 2.663 57.313 54.840 -0.316 0.000 0.751 184 L CB -0.631 41.039 42.059 -0.648 0.000 0.889 184 L HN 0.655 nan 8.230 nan 0.000 0.432 185 Y N 1.068 121.256 120.300 -0.186 0.000 2.097 185 Y HA -0.341 4.209 4.550 -0.001 0.000 0.282 185 Y C 2.357 178.186 175.900 -0.118 0.000 1.152 185 Y CA 2.217 60.224 58.100 -0.156 0.000 1.136 185 Y CB -0.326 38.030 38.460 -0.173 0.000 0.975 185 Y HN 0.318 nan 8.280 nan 0.000 0.498 186 D N -0.945 119.453 120.400 -0.004 0.000 2.149 186 D HA -0.159 4.481 4.640 0.000 0.000 0.198 186 D C 2.158 178.413 176.300 -0.075 0.000 0.990 186 D CA 1.933 55.915 54.000 -0.031 0.000 0.839 186 D CB -0.490 40.326 40.800 0.027 0.000 0.948 186 D HN 0.388 nan 8.370 nan 0.000 0.460 187 T N 0.852 115.362 114.554 -0.073 0.000 2.708 187 T HA -0.127 4.223 4.350 0.000 0.000 0.266 187 T C 1.784 176.433 174.700 -0.085 0.000 1.037 187 T CA 1.150 63.214 62.100 -0.061 0.000 1.146 187 T CB -0.201 68.638 68.868 -0.048 0.000 0.865 187 T HN 0.297 nan 8.240 nan 0.000 0.435 188 E N 0.652 120.769 120.200 -0.139 0.000 2.058 188 E HA -0.133 4.217 4.350 0.000 0.000 0.194 188 E C 2.675 179.181 176.600 -0.157 0.000 0.997 188 E CA 0.754 57.065 56.400 -0.148 0.000 0.801 188 E CB -0.047 29.540 29.700 -0.188 0.000 0.746 188 E HN 0.213 nan 8.360 nan 0.000 0.450 189 R N 0.251 120.600 120.500 -0.251 0.000 2.075 189 R HA -0.055 4.285 4.340 0.000 0.000 0.232 189 R C 2.395 178.676 176.300 -0.032 0.000 1.126 189 R CA 1.285 57.287 56.100 -0.162 0.000 0.963 189 R CB -1.049 29.149 30.300 -0.171 0.000 0.858 189 R HN 0.208 nan 8.270 nan 0.000 0.435 190 T N 1.477 116.018 114.554 -0.022 0.000 2.746 190 T HA -0.107 4.243 4.350 0.000 0.000 0.267 190 T C 1.943 176.682 174.700 0.065 0.000 1.039 190 T CA 1.543 63.662 62.100 0.031 0.000 1.142 190 T CB -0.228 68.656 68.868 0.027 0.000 0.866 190 T HN 0.371 nan 8.240 nan 0.000 0.444 191 A N 1.032 123.872 122.820 0.032 0.000 1.877 191 A HA -0.059 4.261 4.320 0.000 0.000 0.216 191 A C 2.590 180.242 177.584 0.113 0.000 1.186 191 A CA 1.461 53.540 52.037 0.071 0.000 0.620 191 A CB -1.050 17.967 19.000 0.028 0.000 0.822 191 A HN 0.354 nan 8.150 nan 0.000 0.443 192 V N -0.181 119.765 119.914 0.054 0.000 2.407 192 V HA -0.228 3.892 4.120 0.000 0.000 0.248 192 V C 2.496 178.627 176.094 0.063 0.000 1.055 192 V CA 1.912 64.239 62.300 0.046 0.000 1.049 192 V CB -0.848 30.978 31.823 0.006 0.000 0.662 192 V HN 0.601 nan 8.190 nan 0.000 0.455 193 L N -0.164 121.103 121.223 0.073 0.000 1.994 193 L HA -0.162 4.178 4.340 0.000 0.000 0.208 193 L C 2.206 179.139 176.870 0.106 0.000 1.071 193 L CA 2.147 57.032 54.840 0.076 0.000 0.745 193 L CB -0.888 41.216 42.059 0.074 0.000 0.892 193 L HN 0.324 nan 8.230 nan 0.000 0.431 194 F N -0.162 119.793 119.950 0.009 0.000 2.095 194 F HA -0.293 4.233 4.527 -0.001 0.000 0.298 194 F C 2.483 178.297 175.800 0.023 0.000 1.104 194 F CA 2.003 60.004 58.000 0.001 0.000 1.232 194 F CB -0.812 38.184 39.000 -0.008 0.000 0.987 194 F HN 0.227 nan 8.300 nan 0.000 0.475 195 C N 0.256 119.609 119.300 0.088 0.000 2.429 195 C HA -0.169 4.292 4.460 0.000 0.000 0.277 195 C C 2.700 177.676 174.990 -0.023 0.000 1.262 195 C CA 1.394 60.422 59.018 0.017 0.000 1.733 195 C CB -1.142 26.662 27.740 0.107 0.000 2.010 195 C HN 0.618 nan 8.230 nan 0.000 0.483 196 E N 1.374 121.572 120.200 -0.004 0.000 2.077 196 E HA -0.151 4.199 4.350 0.000 0.000 0.193 196 E C 1.783 178.375 176.600 -0.014 0.000 0.989 196 E CA 1.501 57.898 56.400 -0.004 0.000 0.800 196 E CB -0.502 29.199 29.700 0.001 0.000 0.746 196 E HN 0.626 nan 8.360 nan 0.000 0.452 197 I N -0.329 120.202 120.570 -0.065 0.000 2.202 197 I HA -0.239 3.932 4.170 0.000 0.000 0.242 197 I C 2.241 178.308 176.117 -0.083 0.000 1.091 197 I CA 0.933 62.185 61.300 -0.080 0.000 1.368 197 I CB -0.253 37.668 38.000 -0.131 0.000 1.058 197 I HN 0.053 nan 8.210 nan 0.000 0.410 198 V N 1.211 120.994 119.914 -0.219 0.000 2.343 198 V HA -0.264 3.856 4.120 0.000 0.000 0.247 198 V C 2.114 178.253 176.094 0.076 0.000 1.051 198 V CA 1.877 64.092 62.300 -0.143 0.000 1.036 198 V CB -0.869 30.782 31.823 -0.286 0.000 0.654 198 V HN 0.450 nan 8.190 nan 0.000 0.451 199 N N 0.100 118.871 118.700 0.119 0.000 2.223 199 N HA -0.160 4.580 4.740 0.000 0.000 0.185 199 N C 1.952 177.653 175.510 0.319 0.000 1.016 199 N CA 1.283 54.526 53.050 0.322 0.000 0.863 199 N CB -0.435 38.230 38.487 0.298 0.000 0.983 199 N HN 0.473 nan 8.380 nan 0.000 0.429 200 R N -0.111 120.503 120.500 0.190 0.000 2.092 200 R HA -0.104 4.236 4.340 0.000 0.000 0.231 200 R C 2.199 178.638 176.300 0.231 0.000 1.119 200 R CA 0.900 57.104 56.100 0.174 0.000 0.970 200 R CB -0.319 30.052 30.300 0.118 0.000 0.864 200 R HN 0.404 nan 8.270 nan 0.000 0.440 201 W N 2.085 123.410 121.300 0.043 0.000 2.363 201 W HA -0.225 4.437 4.660 0.003 0.000 0.296 201 W C 1.702 178.276 176.519 0.093 0.000 1.212 201 W CA 1.490 58.862 57.345 0.045 0.000 1.260 201 W CB -0.048 29.412 29.460 -0.001 0.000 1.131 201 W HN 0.107 nan 8.180 nan 0.000 0.530 202 K N 0.873 121.339 120.400 0.110 0.000 2.025 202 K HA -0.274 4.046 4.320 0.000 0.000 0.207 202 K C 2.231 178.838 176.600 0.011 0.000 1.049 202 K CA 1.727 58.013 56.287 -0.001 0.000 0.933 202 K CB -0.460 32.036 32.500 -0.006 0.000 0.714 202 K HN -0.111 nan 8.250 nan 0.000 0.438 203 R N 0.836 121.457 120.500 0.202 0.000 2.103 203 R HA -0.113 4.227 4.340 0.000 0.000 0.242 203 R C 1.745 178.077 176.300 0.054 0.000 1.142 203 R CA 1.421 57.651 56.100 0.217 0.000 0.960 203 R CB -0.619 29.814 30.300 0.222 0.000 0.858 203 R HN 0.232 nan 8.270 nan 0.000 0.439 204 L N -0.132 121.082 121.223 -0.014 0.000 2.599 204 L HA 0.293 4.633 4.340 0.000 0.000 0.230 204 L C 1.194 177.948 176.870 -0.195 0.000 1.141 204 L CA 1.320 56.112 54.840 -0.079 0.000 0.877 204 L CB -0.171 41.859 42.059 -0.048 0.000 1.009 204 L HN 0.569 nan 8.230 nan 0.000 0.447 205 G N -1.292 107.364 108.800 -0.239 0.000 2.137 205 G HA2 -0.273 3.687 3.960 0.000 0.000 0.237 205 G HA3 -0.273 3.687 3.960 0.000 0.000 0.237 205 G C 1.097 175.714 174.900 -0.471 0.000 1.002 205 G CA 0.294 45.225 45.100 -0.281 0.000 0.702 205 G HN 0.497 nan 8.290 nan 0.000 0.515 206 G N -1.308 106.957 108.800 -0.892 0.000 2.494 206 G HA2 0.233 4.194 3.960 0.000 0.000 0.216 206 G HA3 0.233 4.194 3.960 0.000 0.000 0.216 206 G C 0.639 175.090 174.900 -0.748 0.000 1.140 206 G CA 0.824 45.027 45.100 -1.495 0.000 0.801 206 G HN 0.587 nan 8.290 nan 0.000 0.536 207 W N 1.352 122.215 121.300 -0.728 0.000 2.915 207 W HA 0.443 5.104 4.660 0.001 0.000 0.337 207 W C -2.452 173.911 176.519 -0.260 0.000 1.102 207 W CA -2.048 55.122 57.345 -0.291 0.000 1.224 207 W CB 2.296 31.698 29.460 -0.097 0.000 1.416 207 W HN -0.105 nan 8.180 nan 0.000 0.503 208 P HA 0.203 nan 4.420 nan 0.000 0.275 208 P C -0.346 176.472 177.300 -0.803 0.000 1.266 208 P CA -0.166 62.113 63.100 -1.368 0.000 0.793 208 P CB 1.332 32.445 31.700 -0.979 0.000 1.074 209 L N 0.053 120.754 121.223 -0.870 0.000 2.426 209 L HA 0.387 4.728 4.340 0.000 0.000 0.271 209 L C 1.116 177.803 176.870 -0.306 0.000 1.169 209 L CA 0.477 55.068 54.840 -0.415 0.000 0.836 209 L CB 0.424 42.295 42.059 -0.314 0.000 1.112 209 L HN 0.461 nan 8.230 nan 0.000 0.465 210 S N 0.000 115.582 115.700 -0.197 0.000 2.498 210 S HA 0.000 4.470 4.470 0.000 0.000 0.327 210 S CA 0.000 58.116 58.200 -0.140 0.000 1.107 210 S CB 0.000 63.156 63.200 -0.073 0.000 0.593 210 S HN 0.000 nan 8.310 nan 0.000 0.517