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 2x5r_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAMARVGPKI EITHGGKKYT VFSKVTHLVP RTENGEEAEY VVFGPEKEGV DATA SEQUENCE ISVVVLAPKD LNEEALALRV KWFNDTKPRC VKCGAAYNGK NHFRVVAIRN DATA SEQUENCE GTYYLDAVCD KCEPRITWLS AIVI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 A N 3.684 126.505 122.820 0.003 0.000 2.362 2 A HA 0.744 5.069 4.320 0.009 0.000 0.276 2 A C 0.887 178.473 177.584 0.003 0.000 1.153 2 A CA -0.161 51.878 52.037 0.003 0.000 0.813 2 A CB 0.274 19.276 19.000 0.004 0.000 1.081 2 A HN 0.710 nan 8.150 nan 0.000 0.507 3 M N 1.359 120.961 119.600 0.002 0.000 2.167 3 M HA 0.391 4.877 4.480 0.009 0.000 0.300 3 M C 0.427 176.730 176.300 0.004 0.000 1.171 3 M CA 0.613 55.915 55.300 0.002 0.000 1.171 3 M CB 0.661 33.262 32.600 0.001 0.000 1.396 3 M HN 0.796 nan 8.290 nan 0.000 0.466 4 A N 1.518 124.341 122.820 0.004 0.000 2.465 4 A HA 0.509 4.835 4.320 0.009 0.000 0.292 4 A C -0.856 176.732 177.584 0.006 0.000 1.041 4 A CA -0.795 51.245 52.037 0.007 0.000 0.718 4 A CB 1.124 20.130 19.000 0.009 0.000 1.266 4 A HN 0.885 nan 8.150 nan 0.000 0.403 5 R N 1.758 122.261 120.500 0.005 0.000 2.590 5 R HA 0.536 4.881 4.340 0.009 0.000 0.274 5 R C -0.995 175.312 176.300 0.011 0.000 1.061 5 R CA 0.267 56.368 56.100 0.002 0.000 1.081 5 R CB 0.505 30.803 30.300 -0.003 0.000 0.984 5 R HN 0.523 nan 8.270 nan 0.000 0.448 6 V N 3.400 123.321 119.914 0.012 0.000 3.114 6 V HA 0.602 4.727 4.120 0.009 0.000 0.308 6 V C 0.497 176.612 176.094 0.036 0.000 1.168 6 V CA 0.237 62.556 62.300 0.032 0.000 1.015 6 V CB 1.783 33.624 31.823 0.031 0.000 1.050 6 V HN 1.165 nan 8.190 nan 0.000 0.433 7 G N 4.082 112.943 108.800 0.102 0.000 2.552 7 G HA2 -0.139 3.826 3.960 0.009 0.000 0.265 7 G HA3 -0.139 3.826 3.960 0.009 0.000 0.265 7 G C -2.819 172.036 174.900 -0.075 0.000 1.234 7 G CA -0.099 45.092 45.100 0.153 0.000 0.944 7 G HN 0.706 nan 8.290 nan 0.000 0.568 8 P HA 0.373 nan 4.420 nan 0.000 0.278 8 P C 0.493 177.583 177.300 -0.350 0.000 1.238 8 P CA -0.382 62.226 63.100 -0.821 0.000 0.794 8 P CB 1.057 32.189 31.700 -0.948 0.000 0.955 9 K N 1.600 121.838 120.400 -0.271 0.000 2.044 9 K HA 0.150 4.475 4.320 0.009 0.000 0.204 9 K C 0.963 177.479 176.600 -0.141 0.000 1.049 9 K CA 1.015 57.212 56.287 -0.150 0.000 0.945 9 K CB 0.015 32.453 32.500 -0.104 0.000 0.724 9 K HN 0.473 nan 8.250 nan 0.000 0.440 10 I N 0.471 120.944 120.570 -0.162 0.000 2.802 10 I HA 0.140 4.315 4.170 0.009 0.000 0.298 10 I C -1.631 174.415 176.117 -0.118 0.000 1.176 10 I CA -0.617 60.612 61.300 -0.119 0.000 1.025 10 I CB 2.526 40.469 38.000 -0.094 0.000 1.243 10 I HN -0.040 nan 8.210 nan 0.000 0.424 11 E N 7.342 127.496 120.200 -0.076 0.000 2.191 11 E HA 0.567 4.922 4.350 0.009 0.000 0.263 11 E C -1.334 175.271 176.600 0.008 0.000 0.881 11 E CA -0.623 55.755 56.400 -0.037 0.000 0.757 11 E CB 2.381 32.055 29.700 -0.045 0.000 1.147 11 E HN 0.488 nan 8.360 nan 0.000 0.414 12 I N -0.572 120.039 120.570 0.068 0.000 2.730 12 I HA 0.580 4.755 4.170 0.009 0.000 0.298 12 I C -0.252 175.984 176.117 0.199 0.000 1.089 12 I CA -0.933 60.427 61.300 0.099 0.000 1.041 12 I CB 2.229 40.266 38.000 0.062 0.000 1.235 12 I HN 0.305 nan 8.210 nan 0.000 0.423 13 T N 0.267 114.922 114.554 0.168 0.000 2.824 13 T HA 0.531 4.886 4.350 0.009 0.000 0.280 13 T C -0.687 174.191 174.700 0.297 0.000 0.995 13 T CA -0.454 61.770 62.100 0.206 0.000 1.009 13 T CB 1.089 70.026 68.868 0.114 0.000 0.955 13 T HN 0.906 nan 8.240 nan 0.000 0.452 14 H N 0.382 119.589 119.070 0.229 0.000 3.129 14 H HA 0.398 4.959 4.556 0.009 0.000 0.342 14 H C 0.730 176.187 175.328 0.216 0.000 1.092 14 H CA -0.110 56.053 56.048 0.193 0.000 1.310 14 H CB 1.136 30.995 29.762 0.162 0.000 1.932 14 H HN 1.227 nan 8.280 nan 0.000 0.507 15 G N 2.532 111.195 108.800 -0.229 0.000 2.249 15 G HA2 -0.210 3.755 3.960 0.009 0.000 0.273 15 G HA3 -0.210 3.755 3.960 0.009 0.000 0.273 15 G C 1.133 176.010 174.900 -0.038 0.000 1.036 15 G CA 1.168 46.153 45.100 -0.191 0.000 0.824 15 G HN 1.778 nan 8.290 nan 0.000 0.504 16 G N -1.766 107.037 108.800 0.005 0.000 2.148 16 G HA2 -0.252 3.714 3.960 0.009 0.000 0.254 16 G HA3 -0.252 3.714 3.960 0.009 0.000 0.254 16 G C 0.250 175.153 174.900 0.004 0.000 0.981 16 G CA 1.305 46.410 45.100 0.008 0.000 0.670 16 G HN 1.113 nan 8.290 nan 0.000 0.528 17 K N -0.553 119.862 120.400 0.024 0.000 2.395 17 K HA 0.641 4.966 4.320 0.009 0.000 0.247 17 K C -0.481 176.053 176.600 -0.111 0.000 0.973 17 K CA -0.967 55.274 56.287 -0.077 0.000 0.828 17 K CB 2.270 34.689 32.500 -0.134 0.000 1.272 17 K HN 0.063 nan 8.250 nan 0.000 0.439 18 K N 2.114 122.360 120.400 -0.257 0.000 2.323 18 K HA 0.326 4.652 4.320 0.009 0.000 0.259 18 K C -1.621 174.788 176.600 -0.319 0.000 0.947 18 K CA -0.560 55.635 56.287 -0.152 0.000 0.819 18 K CB 0.802 33.261 32.500 -0.069 0.000 1.109 18 K HN 0.475 nan 8.250 nan 0.000 0.429 19 Y N 1.200 121.538 120.300 0.064 0.000 2.350 19 Y HA 0.250 4.805 4.550 0.009 0.000 0.338 19 Y C -0.101 175.795 175.900 -0.007 0.000 0.961 19 Y CA -0.769 57.363 58.100 0.054 0.000 1.100 19 Y CB 2.409 40.915 38.460 0.077 0.000 1.179 19 Y HN 0.388 nan 8.280 nan 0.000 0.454 20 T N 4.059 118.678 114.554 0.109 0.000 2.743 20 T HA 0.442 4.797 4.350 0.009 0.000 0.292 20 T C -0.513 174.155 174.700 -0.053 0.000 0.972 20 T CA -0.587 61.500 62.100 -0.021 0.000 0.967 20 T CB 0.336 69.194 68.868 -0.016 0.000 0.926 20 T HN 0.296 nan 8.240 nan 0.000 0.459 21 V N 5.270 125.081 119.914 -0.171 0.000 2.347 21 V HA 0.484 4.610 4.120 0.009 0.000 0.280 21 V C -0.406 175.535 176.094 -0.254 0.000 1.021 21 V CA -0.861 61.359 62.300 -0.134 0.000 0.847 21 V CB 0.128 31.880 31.823 -0.118 0.000 0.990 21 V HN 0.741 nan 8.190 nan 0.000 0.444 22 F N 2.625 122.527 119.950 -0.079 0.000 2.403 22 F HA 0.748 5.282 4.527 0.011 0.000 0.326 22 F C 0.724 176.484 175.800 -0.066 0.000 1.081 22 F CA -0.194 57.770 58.000 -0.061 0.000 1.041 22 F CB 2.047 41.015 39.000 -0.054 0.000 1.234 22 F HN 0.561 nan 8.300 nan 0.000 0.503 23 S N 1.331 117.112 115.700 0.135 0.000 2.570 23 S HA 0.657 5.132 4.470 0.009 0.000 0.270 23 S C -1.465 173.175 174.600 0.067 0.000 1.149 23 S CA -1.020 57.222 58.200 0.069 0.000 0.837 23 S CB 2.273 65.483 63.200 0.017 0.000 1.124 23 S HN 0.731 nan 8.310 nan 0.000 0.465 24 K N 1.556 121.986 120.400 0.049 0.000 2.501 24 K HA 0.579 4.904 4.320 0.009 0.000 0.252 24 K C -1.695 174.923 176.600 0.030 0.000 0.934 24 K CA -0.817 55.497 56.287 0.045 0.000 0.797 24 K CB 2.162 34.691 32.500 0.049 0.000 1.270 24 K HN 0.610 nan 8.250 nan 0.000 0.431 25 V N 3.368 123.299 119.914 0.028 0.000 2.405 25 V HA 0.265 4.390 4.120 0.009 0.000 0.264 25 V C 0.060 176.174 176.094 0.034 0.000 1.048 25 V CA 0.018 62.326 62.300 0.014 0.000 0.966 25 V CB 0.741 32.581 31.823 0.028 0.000 1.015 25 V HN 0.820 nan 8.190 nan 0.000 0.477 26 T N 3.140 117.691 114.554 -0.005 0.000 2.923 26 T HA 0.394 4.750 4.350 0.009 0.000 0.311 26 T C 0.129 174.792 174.700 -0.061 0.000 1.183 26 T CA -0.523 61.605 62.100 0.046 0.000 1.020 26 T CB 1.380 70.292 68.868 0.073 0.000 1.165 26 T HN 0.730 nan 8.240 nan 0.000 0.482 27 H N 3.638 122.725 119.070 0.029 0.000 2.594 27 H HA 0.276 4.837 4.556 0.009 0.000 0.279 27 H C 0.487 175.827 175.328 0.021 0.000 1.042 27 H CA 0.065 56.122 56.048 0.016 0.000 1.177 27 H CB 0.554 30.323 29.762 0.013 0.000 1.524 27 H HN 0.312 nan 8.280 nan 0.000 0.537 28 L N 2.860 124.161 121.223 0.131 0.000 2.533 28 L HA 0.116 4.461 4.340 0.009 0.000 0.239 28 L C 0.232 177.171 176.870 0.116 0.000 1.376 28 L CA -0.249 54.662 54.840 0.119 0.000 1.240 28 L CB -0.412 41.722 42.059 0.124 0.000 1.487 28 L HN -0.002 nan 8.230 nan 0.000 0.419 29 V N -2.048 117.873 119.914 0.011 0.000 3.102 29 V HA 0.740 4.866 4.120 0.009 0.000 0.312 29 V C -2.607 173.385 176.094 -0.170 0.000 1.135 29 V CA -2.348 59.837 62.300 -0.192 0.000 1.022 29 V CB 1.726 33.396 31.823 -0.256 0.000 1.056 29 V HN 0.055 nan 8.190 nan 0.000 0.436 30 P HA 0.577 nan 4.420 nan 0.000 0.274 30 P C -1.141 176.109 177.300 -0.083 0.000 1.256 30 P CA -0.444 62.578 63.100 -0.130 0.000 0.795 30 P CB 0.359 31.981 31.700 -0.131 0.000 1.038 31 R N -1.916 118.565 120.500 -0.031 0.000 2.739 31 R HA 0.690 5.035 4.340 0.009 0.000 0.271 31 R C -0.751 175.549 176.300 -0.000 0.000 1.010 31 R CA -0.925 55.166 56.100 -0.014 0.000 0.897 31 R CB 0.532 30.830 30.300 -0.003 0.000 1.236 31 R HN 0.436 nan 8.270 nan 0.000 0.466 32 T N -1.867 112.687 114.554 0.001 0.000 2.849 32 T HA 0.164 4.520 4.350 0.009 0.000 0.284 32 T C 0.847 175.548 174.700 0.002 0.000 1.004 32 T CA -0.590 61.512 62.100 0.003 0.000 1.021 32 T CB 1.241 70.105 68.868 -0.006 0.000 1.013 32 T HN 0.725 nan 8.240 nan 0.000 0.527 33 E N 0.573 120.775 120.200 0.003 0.000 2.130 33 E HA -0.233 4.123 4.350 0.009 0.000 0.196 33 E C 2.170 178.769 176.600 -0.002 0.000 0.998 33 E CA 1.248 57.649 56.400 0.002 0.000 0.806 33 E CB -0.156 29.546 29.700 0.003 0.000 0.738 33 E HN 0.767 nan 8.360 nan 0.000 0.459 34 N N -0.132 118.564 118.700 -0.007 0.000 2.223 34 N HA -0.154 4.591 4.740 0.009 0.000 0.185 34 N C 1.194 176.699 175.510 -0.009 0.000 1.016 34 N CA 1.521 54.564 53.050 -0.011 0.000 0.863 34 N CB 0.305 38.779 38.487 -0.021 0.000 0.983 34 N HN 0.254 nan 8.380 nan 0.000 0.429 35 G N 0.369 109.165 108.800 -0.006 0.000 2.198 35 G HA2 -0.161 3.805 3.960 0.009 0.000 0.156 35 G HA3 -0.161 3.805 3.960 0.009 0.000 0.156 35 G C -0.703 174.196 174.900 -0.002 0.000 1.012 35 G CA -0.342 44.757 45.100 -0.001 0.000 0.692 35 G HN 0.433 nan 8.290 nan 0.000 0.492 36 E N 0.966 121.161 120.200 -0.010 0.000 2.257 36 E HA 0.357 4.712 4.350 0.009 0.000 0.278 36 E C 0.031 176.626 176.600 -0.008 0.000 1.049 36 E CA -0.147 56.246 56.400 -0.012 0.000 0.876 36 E CB 1.136 30.820 29.700 -0.026 0.000 1.035 36 E HN 0.450 nan 8.360 nan 0.000 0.419 37 E N 2.161 122.358 120.200 -0.006 0.000 2.259 37 E HA 0.351 4.706 4.350 0.009 0.000 0.281 37 E C -0.728 175.852 176.600 -0.034 0.000 1.027 37 E CA -0.419 55.970 56.400 -0.018 0.000 0.838 37 E CB 0.859 30.554 29.700 -0.008 0.000 1.066 37 E HN 0.570 nan 8.360 nan 0.000 0.401 38 A N 4.073 126.855 122.820 -0.063 0.000 2.274 38 A HA 0.447 4.773 4.320 0.009 0.000 0.297 38 A C -0.431 177.085 177.584 -0.114 0.000 1.191 38 A CA -0.465 51.532 52.037 -0.066 0.000 0.889 38 A CB 0.569 19.523 19.000 -0.077 0.000 1.294 38 A HN 0.785 nan 8.150 nan 0.000 0.506 39 E N -1.126 119.022 120.200 -0.087 0.000 2.343 39 E HA 0.589 4.944 4.350 0.009 0.000 0.270 39 E C -2.008 174.539 176.600 -0.089 0.000 0.895 39 E CA -0.629 55.721 56.400 -0.083 0.000 0.767 39 E CB 1.152 30.870 29.700 0.030 0.000 1.248 39 E HN 0.475 nan 8.360 nan 0.000 0.440 40 Y N 0.492 120.815 120.300 0.040 0.000 2.342 40 Y HA 0.444 5.001 4.550 0.011 0.000 0.334 40 Y C -0.251 175.655 175.900 0.010 0.000 1.067 40 Y CA -0.841 57.276 58.100 0.029 0.000 1.128 40 Y CB 2.063 40.529 38.460 0.010 0.000 1.200 40 Y HN 0.302 nan 8.280 nan 0.000 0.464 41 V N 4.152 124.174 119.914 0.180 0.000 2.531 41 V HA 0.506 4.631 4.120 0.009 0.000 0.301 41 V C -0.850 175.222 176.094 -0.037 0.000 1.034 41 V CA -0.948 61.360 62.300 0.014 0.000 0.865 41 V CB 1.728 33.553 31.823 0.004 0.000 0.995 41 V HN 0.485 nan 8.190 nan 0.000 0.424 42 V N 5.087 124.908 119.914 -0.155 0.000 2.409 42 V HA 0.513 4.639 4.120 0.009 0.000 0.291 42 V C -0.650 175.277 176.094 -0.278 0.000 1.020 42 V CA -0.497 61.744 62.300 -0.098 0.000 0.848 42 V CB 1.442 33.245 31.823 -0.033 0.000 0.990 42 V HN 0.663 nan 8.190 nan 0.000 0.430 43 F N 2.679 122.502 119.950 -0.212 0.000 2.410 43 F HA 0.696 5.228 4.527 0.008 0.000 0.349 43 F C 1.093 176.805 175.800 -0.146 0.000 1.117 43 F CA -0.043 57.767 58.000 -0.317 0.000 1.104 43 F CB 1.585 40.086 39.000 -0.831 0.000 1.122 43 F HN 0.598 nan 8.300 nan 0.000 0.483 44 G N 2.976 111.767 108.800 -0.016 0.000 2.488 44 G HA2 0.603 4.568 3.960 0.009 0.000 0.318 44 G HA3 0.603 4.568 3.960 0.009 0.000 0.318 44 G C -2.879 172.021 174.900 0.000 0.000 1.188 44 G CA -1.737 43.202 45.100 -0.267 0.000 0.944 44 G HN 0.313 nan 8.290 nan 0.000 0.495 45 P HA 0.163 nan 4.420 nan 0.000 0.277 45 P C -0.380 176.943 177.300 0.038 0.000 1.240 45 P CA -0.385 62.730 63.100 0.024 0.000 0.798 45 P CB 1.358 33.042 31.700 -0.027 0.000 0.979 46 E N 2.158 122.385 120.200 0.046 0.000 2.351 46 E HA 0.038 4.394 4.350 0.009 0.000 0.266 46 E C -0.660 175.939 176.600 -0.000 0.000 1.031 46 E CA 0.178 56.588 56.400 0.016 0.000 0.911 46 E CB 0.070 29.765 29.700 -0.009 0.000 0.986 46 E HN 0.252 nan 8.360 nan 0.000 0.446 47 K N 3.268 123.668 120.400 0.000 0.000 2.578 47 K HA 0.254 4.580 4.320 0.009 0.000 0.250 47 K C -0.756 175.844 176.600 -0.000 0.000 0.955 47 K CA 0.294 56.581 56.287 0.001 0.000 0.825 47 K CB 1.867 34.371 32.500 0.008 0.000 1.151 47 K HN 0.585 nan 8.250 nan 0.000 0.432 48 E N 1.372 121.570 120.200 -0.004 0.000 2.340 48 E HA -0.174 4.181 4.350 0.009 0.000 0.240 48 E C 0.699 177.292 176.600 -0.011 0.000 1.154 48 E CA 1.402 57.800 56.400 -0.005 0.000 0.717 48 E CB -2.627 nan 29.700 nan 0.000 1.250 48 E HN 1.308 nan 8.360 nan 0.000 0.386 49 G N -2.902 105.886 108.800 -0.019 0.000 2.245 49 G HA2 0.018 3.983 3.960 0.009 0.000 0.264 49 G HA3 0.018 3.983 3.960 0.009 0.000 0.264 49 G C 1.026 175.896 174.900 -0.050 0.000 0.985 49 G CA 1.229 46.310 45.100 -0.031 0.000 0.625 49 G HN 2.124 nan 8.290 nan 0.000 0.536 50 V N 1.228 121.118 119.914 -0.040 0.000 2.604 50 V HA 0.750 4.875 4.120 0.009 0.000 0.305 50 V C -0.155 175.914 176.094 -0.041 0.000 1.043 50 V CA -1.219 61.049 62.300 -0.054 0.000 0.888 50 V CB 1.654 33.468 31.823 -0.014 0.000 0.995 50 V HN 0.295 nan 8.190 nan 0.000 0.429 51 I N 6.250 126.766 120.570 -0.090 0.000 2.321 51 I HA 0.368 4.544 4.170 0.009 0.000 0.291 51 I C 0.514 176.689 176.117 0.096 0.000 0.998 51 I CA -0.181 61.127 61.300 0.013 0.000 1.227 51 I CB 1.854 39.855 38.000 0.001 0.000 1.368 51 I HN 0.771 nan 8.210 nan 0.000 0.466 52 S N 6.358 122.116 115.700 0.098 0.000 2.528 52 S HA 0.572 5.047 4.470 0.009 0.000 0.277 52 S C -0.421 174.199 174.600 0.034 0.000 1.297 52 S CA -0.641 57.636 58.200 0.129 0.000 1.052 52 S CB 1.261 64.517 63.200 0.094 0.000 0.917 52 S HN 0.335 nan 8.310 nan 0.000 0.492 53 V N 3.361 123.292 119.914 0.029 0.000 2.604 53 V HA 0.617 4.742 4.120 0.009 0.000 0.305 53 V C -0.575 175.476 176.094 -0.072 0.000 1.043 53 V CA -0.764 61.382 62.300 -0.257 0.000 0.888 53 V CB 1.894 33.448 31.823 -0.447 0.000 0.995 53 V HN 0.856 nan 8.190 nan 0.000 0.429 54 V N 4.591 124.398 119.914 -0.178 0.000 2.525 54 V HA 0.470 4.595 4.120 0.009 0.000 0.299 54 V C -0.566 175.477 176.094 -0.084 0.000 1.034 54 V CA -0.547 61.718 62.300 -0.057 0.000 0.863 54 V CB 2.086 33.868 31.823 -0.069 0.000 0.999 54 V HN 0.617 nan 8.190 nan 0.000 0.423 55 V N 6.581 126.478 119.914 -0.029 0.000 2.334 55 V HA 0.480 4.606 4.120 0.009 0.000 0.281 55 V C -0.242 175.876 176.094 0.039 0.000 1.016 55 V CA -0.438 61.858 62.300 -0.006 0.000 0.832 55 V CB 1.519 33.327 31.823 -0.025 0.000 0.999 55 V HN 0.641 nan 8.190 nan 0.000 0.439 56 L N 4.990 126.264 121.223 0.085 0.000 2.280 56 L HA 0.887 5.232 4.340 0.009 0.000 0.287 56 L C 0.206 177.108 176.870 0.054 0.000 1.023 56 L CA -0.200 54.698 54.840 0.098 0.000 0.819 56 L CB 1.383 43.560 42.059 0.196 0.000 1.212 56 L HN 0.746 nan 8.230 nan 0.000 0.420 57 A N 4.809 127.630 122.820 0.001 0.000 2.539 57 A HA 0.786 5.111 4.320 0.009 0.000 0.296 57 A C -2.413 175.094 177.584 -0.128 0.000 1.073 57 A CA -1.166 50.841 52.037 -0.050 0.000 0.700 57 A CB 1.790 20.779 19.000 -0.019 0.000 1.296 57 A HN 0.463 nan 8.150 nan 0.000 0.405 58 P HA 0.099 nan 4.420 nan 0.000 0.245 58 P C 0.036 177.153 177.300 -0.305 0.000 1.212 58 P CA 0.873 63.664 63.100 -0.515 0.000 0.774 58 P CB 0.256 31.616 31.700 -0.567 0.000 0.999 59 K N -0.038 120.287 120.400 -0.126 0.000 2.395 59 K HA 0.271 4.597 4.320 0.009 0.000 0.247 59 K C -0.934 175.655 176.600 -0.019 0.000 0.973 59 K CA -0.795 55.466 56.287 -0.043 0.000 0.828 59 K CB 1.711 34.200 32.500 -0.019 0.000 1.272 59 K HN -0.287 nan 8.250 nan 0.000 0.439 60 D N 2.693 123.094 120.400 0.001 0.000 2.325 60 D HA 0.186 4.832 4.640 0.009 0.000 0.251 60 D C -0.726 175.574 176.300 0.000 0.000 1.196 60 D CA -0.027 53.975 54.000 0.003 0.000 0.866 60 D CB 0.407 41.213 40.800 0.010 0.000 1.101 60 D HN 0.297 nan 8.370 nan 0.000 0.476 61 L N 4.277 125.497 121.223 -0.005 0.000 2.272 61 L HA 0.216 4.561 4.340 0.009 0.000 0.289 61 L C 0.864 177.721 176.870 -0.022 0.000 1.032 61 L CA -1.086 53.748 54.840 -0.011 0.000 0.810 61 L CB 0.991 43.042 42.059 -0.015 0.000 1.205 61 L HN 0.386 nan 8.230 nan 0.000 0.422 62 N N 1.784 120.471 118.700 -0.023 0.000 2.263 62 N HA -0.039 4.707 4.740 0.009 0.000 0.239 62 N C 0.505 175.985 175.510 -0.050 0.000 1.317 62 N CA -0.188 52.844 53.050 -0.031 0.000 0.909 62 N CB 0.563 39.036 38.487 -0.024 0.000 1.171 62 N HN 0.480 nan 8.380 nan 0.000 0.492 63 E N -1.012 119.156 120.200 -0.054 0.000 2.152 63 E HA -0.154 4.201 4.350 0.009 0.000 0.192 63 E C 1.400 177.947 176.600 -0.088 0.000 0.983 63 E CA 0.855 57.213 56.400 -0.070 0.000 0.818 63 E CB -0.087 29.576 29.700 -0.061 0.000 0.758 63 E HN 0.773 nan 8.360 nan 0.000 0.467 64 E N 0.522 120.674 120.200 -0.079 0.000 2.058 64 E HA -0.244 4.111 4.350 0.009 0.000 0.194 64 E C 2.011 178.525 176.600 -0.145 0.000 0.997 64 E CA 1.136 57.477 56.400 -0.098 0.000 0.801 64 E CB -0.083 29.576 29.700 -0.067 0.000 0.746 64 E HN 0.253 nan 8.360 nan 0.000 0.450 65 A N 0.924 123.673 122.820 -0.117 0.000 1.933 65 A HA -0.144 4.181 4.320 0.009 0.000 0.218 65 A C 2.206 179.670 177.584 -0.200 0.000 1.175 65 A CA 1.053 53.004 52.037 -0.143 0.000 0.628 65 A CB -0.563 18.402 19.000 -0.057 0.000 0.814 65 A HN 0.291 nan 8.150 nan 0.000 0.444 66 L N -0.929 120.203 121.223 -0.151 0.000 2.027 66 L HA -0.165 4.181 4.340 0.009 0.000 0.206 66 L C 3.122 179.867 176.870 -0.209 0.000 1.074 66 L CA 1.033 55.782 54.840 -0.152 0.000 0.745 66 L CB -0.556 41.436 42.059 -0.112 0.000 0.898 66 L HN 0.429 nan 8.230 nan 0.000 0.433 67 A N 0.002 122.695 122.820 -0.211 0.000 1.940 67 A HA -0.191 4.134 4.320 0.009 0.000 0.219 67 A C 2.256 179.618 177.584 -0.369 0.000 1.176 67 A CA 1.437 53.331 52.037 -0.239 0.000 0.631 67 A CB -0.731 18.156 19.000 -0.189 0.000 0.814 67 A HN 0.370 nan 8.150 nan 0.000 0.446 68 L N -0.919 120.001 121.223 -0.505 0.000 2.131 68 L HA -0.193 4.152 4.340 0.009 0.000 0.210 68 L C 2.744 178.926 176.870 -1.146 0.000 1.092 68 L CA 0.863 55.140 54.840 -0.938 0.000 0.759 68 L CB -0.389 40.965 42.059 -1.175 0.000 0.903 68 L HN 0.291 nan 8.230 nan 0.000 0.435 69 R N -0.414 119.698 120.500 -0.647 0.000 2.096 69 R HA -0.102 4.243 4.340 0.009 0.000 0.235 69 R C 2.163 178.496 176.300 0.056 0.000 1.127 69 R CA 1.047 57.047 56.100 -0.167 0.000 0.968 69 R CB -1.305 28.985 30.300 -0.017 0.000 0.861 69 R HN 0.234 nan 8.270 nan 0.000 0.440 70 V N 1.368 121.233 119.914 -0.081 0.000 2.307 70 V HA -0.213 3.912 4.120 0.009 0.000 0.245 70 V C 2.529 178.611 176.094 -0.019 0.000 1.045 70 V CA 1.801 64.097 62.300 -0.005 0.000 1.024 70 V CB -0.476 31.174 31.823 -0.288 0.000 0.651 70 V HN 0.271 nan 8.190 nan 0.000 0.449 71 K N -0.879 119.385 120.400 -0.227 0.000 2.020 71 K HA -0.232 4.093 4.320 0.009 0.000 0.212 71 K C 2.051 178.717 176.600 0.109 0.000 1.050 71 K CA 2.259 58.409 56.287 -0.228 0.000 0.929 71 K CB -0.243 32.017 32.500 -0.399 0.000 0.714 71 K HN 0.477 nan 8.250 nan 0.000 0.443 72 W N 0.104 121.448 121.300 0.074 0.000 2.363 72 W HA -0.172 4.493 4.660 0.009 0.000 0.296 72 W C 2.096 178.731 176.519 0.193 0.000 1.212 72 W CA 0.480 57.886 57.345 0.101 0.000 1.260 72 W CB -1.232 28.284 29.460 0.093 0.000 1.131 72 W HN 0.126 nan 8.180 nan 0.000 0.530 73 F N 1.736 121.892 119.950 0.343 0.000 2.084 73 F HA -0.201 4.331 4.527 0.009 0.000 0.296 73 F C 1.964 177.758 175.800 -0.010 0.000 1.111 73 F CA 2.245 60.339 58.000 0.157 0.000 1.224 73 F CB -0.857 38.105 39.000 -0.064 0.000 0.991 73 F HN -0.157 nan 8.300 nan 0.000 0.471 74 N N -0.144 118.599 118.700 0.073 0.000 2.149 74 N HA -0.206 4.539 4.740 0.009 0.000 0.188 74 N C 0.987 176.491 175.510 -0.010 0.000 1.019 74 N CA 1.392 54.450 53.050 0.013 0.000 0.857 74 N CB -0.169 38.471 38.487 0.255 0.000 0.997 74 N HN 0.309 nan 8.380 nan 0.000 0.426 75 D N -0.727 119.723 120.400 0.083 0.000 2.305 75 D HA 0.006 4.652 4.640 0.009 0.000 0.206 75 D C 1.527 177.829 176.300 0.004 0.000 0.974 75 D CA 0.839 54.880 54.000 0.067 0.000 0.871 75 D CB -0.064 40.817 40.800 0.135 0.000 0.947 75 D HN 0.171 nan 8.370 nan 0.000 0.516 76 T N 0.329 114.877 114.554 -0.011 0.000 2.976 76 T HA -0.014 4.341 4.350 0.009 0.000 0.257 76 T C 0.651 175.279 174.700 -0.120 0.000 1.051 76 T CA 0.017 62.101 62.100 -0.026 0.000 1.141 76 T CB 0.277 69.202 68.868 0.095 0.000 0.881 76 T HN 0.078 nan 8.240 nan 0.000 0.461 77 K N 1.448 121.666 120.400 -0.303 0.000 3.311 77 K HA -0.127 4.199 4.320 0.009 0.000 0.270 77 K C -2.659 173.754 176.600 -0.312 0.000 0.927 77 K CA -0.092 55.943 56.287 -0.421 0.000 0.706 77 K CB -1.152 31.195 32.500 -0.256 0.000 1.418 77 K HN 0.402 nan 8.250 nan 0.000 0.459 78 P HA 0.053 nan 4.420 nan 0.000 0.272 78 P C -0.303 176.983 177.300 -0.024 0.000 1.223 78 P CA 0.087 63.158 63.100 -0.048 0.000 0.784 78 P CB 0.678 32.444 31.700 0.111 0.000 0.923 79 R N 0.839 121.408 120.500 0.114 0.000 2.540 79 R HA 0.258 4.603 4.340 0.009 0.000 0.287 79 R C -0.018 176.496 176.300 0.356 0.000 0.980 79 R CA -0.939 55.277 56.100 0.194 0.000 0.966 79 R CB 0.281 30.643 30.300 0.103 0.000 1.106 79 R HN 0.593 nan 8.270 nan 0.000 0.480 80 C N 3.125 122.694 119.300 0.449 0.000 2.538 80 C HA -0.032 4.434 4.460 0.009 0.000 0.408 80 C C 2.373 177.430 174.990 0.112 0.000 1.421 80 C CA -0.140 59.006 59.018 0.214 0.000 1.642 80 C CB -0.742 27.091 27.740 0.154 0.000 2.553 80 C HN 0.685 nan 8.230 nan 0.000 0.604 81 V N 3.945 123.892 119.914 0.056 0.000 2.970 81 V HA -0.033 4.092 4.120 0.009 0.000 0.260 81 V C 1.910 178.024 176.094 0.033 0.000 1.100 81 V CA 1.625 63.953 62.300 0.047 0.000 1.122 81 V CB -0.764 31.081 31.823 0.037 0.000 0.721 81 V HN 0.936 nan 8.190 nan 0.000 0.483 82 K N 0.343 120.756 120.400 0.022 0.000 2.308 82 K HA 0.185 4.511 4.320 0.009 0.000 0.197 82 K C 1.775 178.392 176.600 0.027 0.000 1.049 82 K CA 1.237 57.535 56.287 0.018 0.000 0.991 82 K CB 0.483 32.985 32.500 0.004 0.000 0.836 82 K HN 0.748 nan 8.250 nan 0.000 0.500 83 C N -2.296 117.029 119.300 0.041 0.000 3.931 83 C HA 0.493 4.958 4.460 0.009 0.000 0.378 83 C C 1.434 176.459 174.990 0.059 0.000 1.554 83 C CA 0.192 59.239 59.018 0.047 0.000 1.926 83 C CB 0.291 28.061 27.740 0.049 0.000 2.837 83 C HN 0.561 nan 8.230 nan 0.000 0.701 84 G N 1.442 110.289 108.800 0.077 0.000 2.179 84 G HA2 0.107 4.072 3.960 0.009 0.000 0.260 84 G HA3 0.107 4.072 3.960 0.009 0.000 0.260 84 G C 0.292 175.252 174.900 0.100 0.000 0.977 84 G CA 0.340 45.488 45.100 0.081 0.000 0.641 84 G HN 1.698 nan 8.290 nan 0.000 0.533 85 A N 0.060 122.960 122.820 0.135 0.000 2.388 85 A HA 0.853 5.179 4.320 0.009 0.000 0.257 85 A C 0.842 178.550 177.584 0.207 0.000 1.095 85 A CA 1.014 53.138 52.037 0.146 0.000 0.791 85 A CB 0.659 19.754 19.000 0.158 0.000 1.029 85 A HN 2.044 nan 8.150 nan 0.000 0.489 86 A N 1.153 124.017 122.820 0.073 0.000 2.279 86 A HA 0.530 4.855 4.320 0.009 0.000 0.303 86 A C -0.208 177.323 177.584 -0.088 0.000 1.108 86 A CA -0.488 51.502 52.037 -0.077 0.000 0.830 86 A CB 0.066 18.985 19.000 -0.133 0.000 1.106 86 A HN 1.176 nan 8.150 nan 0.000 0.493 87 Y N 2.004 121.987 120.300 -0.528 0.000 2.721 87 Y HA 0.109 4.664 4.550 0.008 0.000 0.329 87 Y C 0.918 176.753 175.900 -0.109 0.000 1.211 87 Y CA 0.786 58.733 58.100 -0.255 0.000 1.512 87 Y CB 0.467 38.755 38.460 -0.286 0.000 1.249 87 Y HN 0.743 nan 8.280 nan 0.000 0.549 88 N N 2.897 121.236 118.700 -0.601 0.000 2.171 88 N HA 0.209 4.955 4.740 0.009 0.000 0.212 88 N C 1.081 176.239 175.510 -0.586 0.000 1.184 88 N CA 0.289 53.067 53.050 -0.454 0.000 0.888 88 N CB 0.675 39.036 38.487 -0.209 0.000 1.038 88 N HN 0.929 nan 8.380 nan 0.000 0.517 89 G N 0.597 108.699 108.800 -1.165 0.000 2.225 89 G HA2 -0.355 3.610 3.960 0.009 0.000 0.254 89 G HA3 -0.355 3.610 3.960 0.009 0.000 0.254 89 G C 0.947 175.693 174.900 -0.257 0.000 0.988 89 G CA 0.616 45.350 45.100 -0.609 0.000 0.625 89 G HN 0.435 nan 8.290 nan 0.000 0.527 90 K N 0.353 120.622 120.400 -0.218 0.000 2.348 90 K HA 0.093 4.419 4.320 0.009 0.000 0.194 90 K C 0.972 177.580 176.600 0.013 0.000 1.052 90 K CA 0.616 56.862 56.287 -0.069 0.000 1.004 90 K CB 0.159 32.629 32.500 -0.049 0.000 0.873 90 K HN 0.624 nan 8.250 nan 0.000 0.523 91 N N 0.186 118.908 118.700 0.037 0.000 2.485 91 N HA 0.094 4.840 4.740 0.009 0.000 0.280 91 N C -0.625 175.080 175.510 0.324 0.000 1.205 91 N CA -0.432 52.739 53.050 0.202 0.000 0.959 91 N CB 0.334 38.962 38.487 0.234 0.000 1.206 91 N HN -0.123 nan 8.380 nan 0.000 0.545 92 H N -1.334 117.907 119.070 0.284 0.000 2.482 92 H HA 0.582 5.144 4.556 0.010 0.000 0.344 92 H C -1.187 174.381 175.328 0.401 0.000 1.151 92 H CA -0.077 56.159 56.048 0.313 0.000 1.300 92 H CB 0.796 30.654 29.762 0.160 0.000 1.494 92 H HN 0.510 nan 8.280 nan 0.000 0.542 93 F N 1.025 121.167 119.950 0.320 0.000 2.604 93 F HA 0.368 4.901 4.527 0.009 0.000 0.316 93 F C -1.079 174.808 175.800 0.145 0.000 1.136 93 F CA -0.718 57.431 58.000 0.248 0.000 0.989 93 F CB 1.301 40.509 39.000 0.347 0.000 1.258 93 F HN 0.369 nan 8.300 nan 0.000 0.451 94 R N 5.281 125.760 120.500 -0.035 0.000 2.599 94 R HA 0.802 5.147 4.340 0.009 0.000 0.295 94 R C -1.782 174.539 176.300 0.035 0.000 0.963 94 R CA -0.723 55.395 56.100 0.032 0.000 0.883 94 R CB 1.917 32.190 30.300 -0.046 0.000 1.171 94 R HN 0.562 nan 8.270 nan 0.000 0.450 95 V N 0.867 120.848 119.914 0.112 0.000 2.815 95 V HA 0.680 4.805 4.120 0.009 0.000 0.314 95 V C -0.673 175.498 176.094 0.129 0.000 1.064 95 V CA -0.798 61.521 62.300 0.031 0.000 0.952 95 V CB 1.993 33.656 31.823 -0.266 0.000 1.020 95 V HN 0.416 nan 8.190 nan 0.000 0.439 96 V N 2.952 122.948 119.914 0.136 0.000 2.384 96 V HA 0.876 5.001 4.120 0.009 0.000 0.287 96 V C 0.439 176.665 176.094 0.220 0.000 1.020 96 V CA 0.229 62.620 62.300 0.152 0.000 0.850 96 V CB 1.089 32.978 31.823 0.110 0.000 0.987 96 V HN 1.416 nan 8.190 nan 0.000 0.436 97 A N 6.199 129.158 122.820 0.232 0.000 2.386 97 A HA 0.983 5.308 4.320 0.009 0.000 0.311 97 A C -0.675 177.030 177.584 0.201 0.000 1.068 97 A CA -0.597 51.636 52.037 0.326 0.000 0.743 97 A CB 1.551 20.828 19.000 0.463 0.000 1.258 97 A HN 0.932 nan 8.150 nan 0.000 0.429 98 I N -2.014 118.682 120.570 0.211 0.000 3.516 98 I HA 0.791 4.967 4.170 0.009 0.000 0.297 98 I C -0.175 176.000 176.117 0.097 0.000 1.139 98 I CA -1.383 59.989 61.300 0.120 0.000 1.020 98 I CB 1.194 39.239 38.000 0.075 0.000 1.341 98 I HN 0.576 nan 8.210 nan 0.000 0.490 99 R N 1.783 122.300 120.500 0.029 0.000 3.261 99 R HA -0.178 4.168 4.340 0.009 0.000 0.257 99 R C -0.612 175.698 176.300 0.016 0.000 1.014 99 R CA 0.618 56.715 56.100 -0.006 0.000 0.681 99 R CB -2.886 27.391 30.300 -0.037 0.000 1.155 99 R HN 1.010 nan 8.270 nan 0.000 0.424 100 N N -0.592 118.141 118.700 0.055 0.000 2.714 100 N HA -0.254 4.491 4.740 0.009 0.000 0.252 100 N C 1.032 176.667 175.510 0.210 0.000 1.014 100 N CA 2.177 55.294 53.050 0.112 0.000 0.735 100 N CB -1.062 37.485 38.487 0.101 0.000 0.924 100 N HN 0.962 nan 8.380 nan 0.000 0.540 101 G N -1.826 107.101 108.800 0.213 0.000 2.179 101 G HA2 -0.395 3.570 3.960 0.009 0.000 0.260 101 G HA3 -0.395 3.570 3.960 0.009 0.000 0.260 101 G C 0.946 175.965 174.900 0.198 0.000 0.977 101 G CA 1.604 46.923 45.100 0.366 0.000 0.641 101 G HN 0.819 nan 8.290 nan 0.000 0.533 102 T N -3.640 110.815 114.554 -0.164 0.000 3.057 102 T HA 0.376 4.731 4.350 0.009 0.000 0.254 102 T C 0.698 175.166 174.700 -0.386 0.000 1.094 102 T CA 1.043 62.805 62.100 -0.563 0.000 1.088 102 T CB 0.321 68.803 68.868 -0.643 0.000 0.934 102 T HN 0.814 nan 8.240 nan 0.000 0.497 103 Y N 1.707 121.845 120.300 -0.270 0.000 2.338 103 Y HA 0.497 5.053 4.550 0.009 0.000 0.328 103 Y C -1.431 174.456 175.900 -0.021 0.000 0.965 103 Y CA -2.157 55.823 58.100 -0.200 0.000 1.208 103 Y CB 0.771 39.165 38.460 -0.109 0.000 1.132 103 Y HN 0.018 nan 8.280 nan 0.000 0.469 104 Y N 6.888 127.029 120.300 -0.265 0.000 2.436 104 Y HA 0.158 4.714 4.550 0.010 0.000 0.343 104 Y C 0.800 176.616 175.900 -0.140 0.000 1.008 104 Y CA -0.760 57.283 58.100 -0.095 0.000 1.241 104 Y CB 0.653 39.098 38.460 -0.024 0.000 1.153 104 Y HN 0.731 nan 8.280 nan 0.000 0.521 105 L N 1.250 122.616 121.223 0.237 0.000 2.179 105 L HA 0.010 4.355 4.340 0.009 0.000 0.208 105 L C 0.274 177.229 176.870 0.141 0.000 1.096 105 L CA 1.152 56.116 54.840 0.207 0.000 0.779 105 L CB 0.171 42.351 42.059 0.202 0.000 0.922 105 L HN 0.544 nan 8.230 nan 0.000 0.443 106 D N -1.553 118.931 120.400 0.139 0.000 2.609 106 D HA 0.650 5.295 4.640 0.009 0.000 0.239 106 D C -1.532 174.810 176.300 0.071 0.000 1.229 106 D CA -0.250 53.807 54.000 0.095 0.000 0.808 106 D CB 2.138 42.989 40.800 0.084 0.000 1.448 106 D HN 0.014 nan 8.370 nan 0.000 0.433 107 A N 1.135 123.980 122.820 0.042 0.000 2.488 107 A HA 0.752 5.077 4.320 0.009 0.000 0.298 107 A C -1.665 175.805 177.584 -0.190 0.000 1.044 107 A CA -0.618 51.422 52.037 0.005 0.000 0.693 107 A CB 1.687 20.833 19.000 0.244 0.000 1.272 107 A HN 0.582 nan 8.150 nan 0.000 0.402 108 V N 1.599 121.166 119.914 -0.577 0.000 3.147 108 V HA 0.603 4.728 4.120 0.009 0.000 0.299 108 V C -0.344 175.241 176.094 -0.849 0.000 1.302 108 V CA -0.204 61.781 62.300 -0.525 0.000 1.015 108 V CB 1.784 33.473 31.823 -0.225 0.000 1.086 108 V HN 1.944 nan 8.190 nan 0.000 0.437 109 C N 3.021 122.042 119.300 -0.464 0.000 2.345 109 C HA 0.711 5.176 4.460 0.009 0.000 0.370 109 C C 1.337 176.301 174.990 -0.043 0.000 1.209 109 C CA 0.294 59.200 59.018 -0.187 0.000 2.133 109 C CB 1.446 29.247 27.740 0.102 0.000 2.293 109 C HN 0.954 nan 8.230 nan 0.000 0.544 110 D N 0.315 120.756 120.400 0.068 0.000 2.349 110 D HA -0.113 4.533 4.640 0.009 0.000 0.224 110 D C 1.468 177.794 176.300 0.044 0.000 1.029 110 D CA 0.753 54.784 54.000 0.052 0.000 0.879 110 D CB -0.347 40.502 40.800 0.082 0.000 0.906 110 D HN 0.889 nan 8.370 nan 0.000 0.528 111 K N -0.026 120.407 120.400 0.055 0.000 2.116 111 K HA 0.018 4.343 4.320 0.009 0.000 0.203 111 K C 1.657 178.269 176.600 0.019 0.000 1.052 111 K CA 0.858 57.170 56.287 0.042 0.000 0.952 111 K CB -0.445 32.087 32.500 0.053 0.000 0.729 111 K HN 0.040 nan 8.250 nan 0.000 0.446 112 C N 1.300 120.606 119.300 0.009 0.000 2.485 112 C HA 0.188 4.653 4.460 0.009 0.000 0.278 112 C C 0.487 175.463 174.990 -0.023 0.000 1.356 112 C CA -0.128 58.886 59.018 -0.007 0.000 1.747 112 C CB -0.434 27.298 27.740 -0.013 0.000 2.001 112 C HN 0.449 nan 8.230 nan 0.000 0.501 113 E N 0.287 120.467 120.200 -0.034 0.000 2.873 113 E HA 0.169 4.525 4.350 0.009 0.000 0.232 113 E C -2.067 174.510 176.600 -0.039 0.000 1.123 113 E CA -1.171 55.202 56.400 -0.044 0.000 0.809 113 E CB 1.102 30.764 29.700 -0.063 0.000 1.366 113 E HN 0.192 nan 8.360 nan 0.000 0.400 114 P HA -0.220 nan 4.420 nan 0.000 0.218 114 P C 1.336 178.630 177.300 -0.010 0.000 1.146 114 P CA 1.216 64.308 63.100 -0.013 0.000 0.813 114 P CB 0.058 31.752 31.700 -0.011 0.000 0.778 115 R N 0.896 121.361 120.500 -0.058 0.000 2.189 115 R HA -0.051 4.294 4.340 0.009 0.000 0.223 115 R C 2.184 178.468 176.300 -0.025 0.000 1.092 115 R CA 1.201 57.255 56.100 -0.077 0.000 0.989 115 R CB -1.557 28.658 30.300 -0.141 0.000 0.876 115 R HN 0.262 nan 8.270 nan 0.000 0.457 116 I N -0.931 119.603 120.570 -0.059 0.000 2.454 116 I HA -0.125 4.050 4.170 0.009 0.000 0.254 116 I C 1.091 177.167 176.117 -0.069 0.000 1.156 116 I CA 1.532 62.779 61.300 -0.088 0.000 1.433 116 I CB -0.521 37.430 38.000 -0.082 0.000 1.082 116 I HN -0.008 nan 8.210 nan 0.000 0.432 117 T N 0.300 114.798 114.554 -0.093 0.000 2.904 117 T HA -0.104 4.252 4.350 0.009 0.000 0.267 117 T C 1.198 175.838 174.700 -0.100 0.000 1.059 117 T CA 1.613 63.552 62.100 -0.269 0.000 1.137 117 T CB -0.354 68.253 68.868 -0.435 0.000 0.879 117 T HN 0.544 nan 8.240 nan 0.000 0.467 118 W N 0.806 121.998 121.300 -0.179 0.000 2.467 118 W HA 0.229 4.886 4.660 -0.004 0.000 0.275 118 W C 1.907 178.348 176.519 -0.129 0.000 1.239 118 W CA -0.390 56.874 57.345 -0.133 0.000 1.266 118 W CB -0.872 28.523 29.460 -0.108 0.000 1.112 118 W HN 0.141 nan 8.180 nan 0.000 0.576 119 L N 0.773 122.030 121.223 0.058 0.000 1.970 119 L HA -0.251 4.094 4.340 0.009 0.000 0.212 119 L C 2.679 179.510 176.870 -0.065 0.000 1.071 119 L CA 2.706 57.515 54.840 -0.051 0.000 0.751 119 L CB -1.356 40.590 42.059 -0.187 0.000 0.889 119 L HN 0.025 nan 8.230 nan 0.000 0.432 120 S N -1.263 114.392 115.700 -0.075 0.000 2.436 120 S HA -0.004 4.471 4.470 0.009 0.000 0.228 120 S C 2.065 176.578 174.600 -0.145 0.000 1.014 120 S CA 0.553 58.696 58.200 -0.095 0.000 0.950 120 S CB -0.737 62.434 63.200 -0.048 0.000 0.784 120 S HN 0.419 nan 8.310 nan 0.000 0.504 121 A N 1.807 124.539 122.820 -0.146 0.000 1.933 121 A HA 0.075 4.400 4.320 0.009 0.000 0.218 121 A C 2.096 179.569 177.584 -0.185 0.000 1.175 121 A CA 1.337 53.250 52.037 -0.206 0.000 0.628 121 A CB -0.815 17.997 19.000 -0.313 0.000 0.814 121 A HN 0.500 nan 8.150 nan 0.000 0.444 122 I N -0.450 120.047 120.570 -0.121 0.000 2.264 122 I HA -0.218 3.957 4.170 0.009 0.000 0.248 122 I C 2.257 178.318 176.117 -0.092 0.000 1.111 122 I CA 1.261 62.514 61.300 -0.078 0.000 1.382 122 I CB 0.031 38.023 38.000 -0.014 0.000 1.060 122 I HN 0.183 nan 8.210 nan 0.000 0.418 123 V N 0.497 120.337 119.914 -0.123 0.000 2.446 123 V HA -0.012 4.114 4.120 0.009 0.000 0.244 123 V C 1.520 177.442 176.094 -0.287 0.000 1.039 123 V CA 1.153 63.369 62.300 -0.140 0.000 1.045 123 V CB -1.035 30.724 31.823 -0.106 0.000 0.681 123 V HN 0.307 nan 8.190 nan 0.000 0.459 124 I N 0.000 120.306 120.570 -0.440 0.000 2.984 124 I HA 0.000 4.175 4.170 0.009 0.000 0.288 124 I CA 0.000 60.891 61.300 -0.681 0.000 1.566 124 I CB 0.000 nan 38.000 nan 0.000 1.214 124 I HN 0.000 nan 8.210 nan 0.000 0.494