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 1oii_1_A DATA FIRST_RESID 13 DATA SEQUENCE LELDVHPVAG RIGAEIRGVK LSPDLDAATV EAIQAALVRH KVIFFRGQTH DATA SEQUENCE LDDQSQEGFA KLLGEPVXXX XXPVVDGTRY LLQLDXXXXX RANSWHTDVT DATA SEQUENCE FVEAYPKASI LRSVVAPASG GDTVWANTAA AYQELPEPLR ELADKLWAVH DATA SEQUENCE SNEXXXXXXX XXXXXXXXXX XXXXXXXXVY ETEHPVVRVH PISGERALQL DATA SEQUENCE GHFVKRIKGY SLADSQHLFA VLQGHVTRLE NTVRWRWEAG DVAIWDNRAT DATA SEQUENCE QHYAVDDYGT QPRIVRRVTL AGEVPVGVDG QLSRTTRK 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.879 176.870 0.015 0.000 1.165 13 L CA 0.000 54.848 54.840 0.014 0.000 0.813 13 L CB 0.000 42.071 42.059 0.020 0.000 0.961 14 E N 5.212 125.420 120.200 0.013 0.000 2.109 14 E HA 0.643 4.993 4.350 0.000 0.000 0.278 14 E C -0.667 175.944 176.600 0.017 0.000 0.954 14 E CA -0.469 55.938 56.400 0.011 0.000 0.779 14 E CB 1.186 30.888 29.700 0.002 0.000 1.093 14 E HN 0.748 nan 8.360 nan 0.000 0.401 15 L N 1.266 122.503 121.223 0.023 0.000 2.472 15 L HA 0.236 4.576 4.340 0.000 0.000 0.260 15 L C 0.589 177.467 176.870 0.014 0.000 1.209 15 L CA -0.695 54.163 54.840 0.031 0.000 0.817 15 L CB 0.931 43.017 42.059 0.044 0.000 1.106 15 L HN 0.611 nan 8.230 nan 0.000 0.479 16 D N 1.508 121.929 120.400 0.034 0.000 2.435 16 D HA 0.230 4.870 4.640 0.000 0.000 0.230 16 D C -0.885 175.446 176.300 0.051 0.000 1.215 16 D CA -0.077 53.951 54.000 0.047 0.000 0.947 16 D CB 0.377 41.244 40.800 0.112 0.000 1.048 16 D HN 0.047 nan 8.370 nan 0.000 0.512 17 V N 5.377 125.237 119.914 -0.091 0.000 2.398 17 V HA 0.275 4.395 4.120 0.000 0.000 0.286 17 V C 0.005 175.920 176.094 -0.299 0.000 1.026 17 V CA -0.738 61.487 62.300 -0.126 0.000 0.868 17 V CB 1.605 33.359 31.823 -0.116 0.000 0.982 17 V HN 0.489 nan 8.190 nan 0.000 0.443 18 H N 4.576 123.567 119.070 -0.132 0.000 2.792 18 H HA 0.310 4.866 4.556 0.000 0.000 0.298 18 H C -2.601 172.648 175.328 -0.131 0.000 1.042 18 H CA -1.845 54.144 56.048 -0.099 0.000 1.300 18 H CB 1.954 31.684 29.762 -0.053 0.000 1.431 18 H HN 0.436 nan 8.280 nan 0.000 0.496 19 P HA -0.106 nan 4.420 nan 0.000 0.265 19 P C 0.871 178.175 177.300 0.007 0.000 1.187 19 P CA 0.173 63.203 63.100 -0.116 0.000 0.766 19 P CB 1.464 33.122 31.700 -0.069 0.000 0.820 20 V N 2.092 122.032 119.914 0.044 0.000 2.484 20 V HA 0.172 4.292 4.120 0.000 0.000 0.236 20 V C 1.014 177.154 176.094 0.077 0.000 1.062 20 V CA 1.677 64.032 62.300 0.092 0.000 1.081 20 V CB -0.799 31.127 31.823 0.172 0.000 0.751 20 V HN 0.602 nan 8.190 nan 0.000 0.484 21 A N -0.226 122.652 122.820 0.097 0.000 2.282 21 A HA 0.663 4.983 4.320 0.000 0.000 0.324 21 A C 1.377 179.005 177.584 0.074 0.000 1.119 21 A CA 0.250 52.337 52.037 0.084 0.000 0.880 21 A CB 0.758 19.823 19.000 0.108 0.000 1.294 21 A HN 0.358 nan 8.150 nan 0.000 0.493 22 G N -1.005 107.832 108.800 0.062 0.000 2.448 22 G HA2 -0.023 3.937 3.960 0.000 0.000 0.218 22 G HA3 -0.023 3.937 3.960 0.000 0.000 0.218 22 G C 1.146 176.085 174.900 0.066 0.000 1.135 22 G CA 0.672 45.804 45.100 0.054 0.000 0.784 22 G HN 0.662 nan 8.290 nan 0.000 0.543 23 R N -1.255 119.291 120.500 0.076 0.000 2.509 23 R HA 0.538 4.878 4.340 0.000 0.000 0.297 23 R C -0.373 175.985 176.300 0.096 0.000 0.951 23 R CA -0.128 56.017 56.100 0.075 0.000 1.103 23 R CB 0.898 31.233 30.300 0.058 0.000 1.283 23 R HN 0.366 nan 8.270 nan 0.000 0.534 24 I N -1.178 119.466 120.570 0.122 0.000 2.800 24 I HA 0.482 4.652 4.170 0.000 0.000 0.294 24 I C -1.779 174.426 176.117 0.148 0.000 1.538 24 I CA -0.187 61.197 61.300 0.139 0.000 1.010 24 I CB 2.206 40.296 38.000 0.150 0.000 1.381 24 I HN 0.196 nan 8.210 nan 0.000 0.462 25 G N 4.569 113.437 108.800 0.113 0.000 3.055 25 G HA2 0.533 4.493 3.960 0.000 0.000 0.686 25 G HA3 0.533 4.493 3.960 0.000 0.000 0.686 25 G C -1.171 173.726 174.900 -0.005 0.000 1.087 25 G CA -0.243 44.922 45.100 0.107 0.000 0.779 25 G HN 1.659 nan 8.290 nan 0.000 0.599 26 A N 1.792 124.541 122.820 -0.118 0.000 2.517 26 A HA 0.831 5.151 4.320 0.000 0.000 0.297 26 A C -0.284 177.220 177.584 -0.134 0.000 1.050 26 A CA -0.034 51.862 52.037 -0.234 0.000 0.694 26 A CB 1.786 20.359 19.000 -0.712 0.000 1.277 26 A HN 1.135 nan 8.150 nan 0.000 0.400 27 E N 2.051 122.228 120.200 -0.039 0.000 2.227 27 E HA 0.539 4.889 4.350 0.000 0.000 0.282 27 E C -1.109 175.393 176.600 -0.162 0.000 1.015 27 E CA -0.339 56.017 56.400 -0.073 0.000 0.823 27 E CB 0.654 30.392 29.700 0.062 0.000 1.081 27 E HN 0.550 nan 8.360 nan 0.000 0.396 28 I N 4.868 125.208 120.570 -0.383 0.000 2.339 28 I HA 0.348 4.518 4.170 0.000 0.000 0.290 28 I C 0.234 176.266 176.117 -0.143 0.000 0.994 28 I CA -0.565 60.548 61.300 -0.312 0.000 1.191 28 I CB 1.376 39.037 38.000 -0.565 0.000 1.343 28 I HN 0.378 nan 8.210 nan 0.000 0.458 29 R N 3.325 123.830 120.500 0.008 0.000 2.598 29 R HA 0.601 4.941 4.340 0.000 0.000 0.279 29 R C 0.742 177.088 176.300 0.076 0.000 0.984 29 R CA -0.202 55.924 56.100 0.045 0.000 0.999 29 R CB 1.513 31.829 30.300 0.027 0.000 1.114 29 R HN 0.900 nan 8.270 nan 0.000 0.493 30 G N 0.306 109.151 108.800 0.075 0.000 2.136 30 G HA2 -0.222 3.738 3.960 0.000 0.000 0.242 30 G HA3 -0.222 3.738 3.960 0.000 0.000 0.242 30 G C -0.415 174.532 174.900 0.078 0.000 0.989 30 G CA -0.039 45.101 45.100 0.066 0.000 0.682 30 G HN 0.367 nan 8.290 nan 0.000 0.522 31 V N 0.140 120.125 119.914 0.117 0.000 2.483 31 V HA 0.634 4.754 4.120 0.000 0.000 0.297 31 V C 0.105 176.224 176.094 0.040 0.000 1.027 31 V CA -0.714 61.648 62.300 0.103 0.000 0.855 31 V CB 1.835 33.781 31.823 0.205 0.000 0.995 31 V HN 0.266 nan 8.190 nan 0.000 0.424 32 K N 6.148 126.531 120.400 -0.028 0.000 2.264 32 K HA 0.556 4.876 4.320 0.000 0.000 0.277 32 K C -0.383 176.102 176.600 -0.191 0.000 1.067 32 K CA -0.413 55.825 56.287 -0.082 0.000 0.900 32 K CB 0.464 32.939 32.500 -0.042 0.000 1.124 32 K HN 0.648 nan 8.250 nan 0.000 0.469 33 L N 3.750 124.753 121.223 -0.366 0.000 2.456 33 L HA 0.321 4.662 4.340 0.000 0.000 0.272 33 L C 0.627 177.290 176.870 -0.346 0.000 1.189 33 L CA 0.358 54.814 54.840 -0.641 0.000 0.846 33 L CB 0.844 42.222 42.059 -1.135 0.000 1.111 33 L HN 0.977 nan 8.230 nan 0.000 0.475 34 S N 1.349 116.933 115.700 -0.194 0.000 2.627 34 S HA 0.342 4.812 4.470 0.000 0.000 0.268 34 S C -2.637 172.046 174.600 0.138 0.000 1.130 34 S CA -1.022 57.174 58.200 -0.006 0.000 0.819 34 S CB 1.632 64.822 63.200 -0.017 0.000 1.100 34 S HN 0.285 nan 8.310 nan 0.000 0.465 35 P HA 0.130 nan 4.420 nan 0.000 0.234 35 P C -0.052 177.282 177.300 0.057 0.000 1.167 35 P CA 0.889 64.041 63.100 0.086 0.000 0.763 35 P CB -0.125 31.606 31.700 0.052 0.000 0.835 36 D N -1.464 118.966 120.400 0.050 0.000 2.395 36 D HA 0.107 4.747 4.640 0.000 0.000 0.213 36 D C 0.665 176.984 176.300 0.033 0.000 1.110 36 D CA -0.057 53.961 54.000 0.031 0.000 0.835 36 D CB 0.233 41.044 40.800 0.019 0.000 0.965 36 D HN 0.203 nan 8.370 nan 0.000 0.505 37 L N 2.501 123.757 121.223 0.054 0.000 2.559 37 L HA -0.051 4.289 4.340 0.000 0.000 0.282 37 L C 0.887 177.780 176.870 0.038 0.000 1.232 37 L CA 0.080 54.952 54.840 0.053 0.000 0.885 37 L CB 0.239 42.358 42.059 0.100 0.000 1.131 37 L HN 0.041 nan 8.230 nan 0.000 0.498 38 D N 2.096 122.514 120.400 0.030 0.000 2.377 38 D HA 0.190 4.831 4.640 0.000 0.000 0.245 38 D C 0.806 177.117 176.300 0.020 0.000 1.196 38 D CA -0.081 53.931 54.000 0.021 0.000 0.962 38 D CB 0.984 41.794 40.800 0.017 0.000 1.127 38 D HN 0.491 nan 8.370 nan 0.000 0.471 39 A N 0.478 123.304 122.820 0.010 0.000 1.972 39 A HA 0.055 4.375 4.320 0.000 0.000 0.219 39 A C 2.144 179.735 177.584 0.011 0.000 1.169 39 A CA 2.081 54.121 52.037 0.005 0.000 0.635 39 A CB -1.196 17.802 19.000 -0.002 0.000 0.810 39 A HN 0.702 nan 8.150 nan 0.000 0.446 40 A N -1.159 121.670 122.820 0.015 0.000 1.969 40 A HA -0.030 4.290 4.320 0.000 0.000 0.218 40 A C 2.270 179.872 177.584 0.030 0.000 1.169 40 A CA 2.134 54.182 52.037 0.018 0.000 0.635 40 A CB -0.962 18.049 19.000 0.017 0.000 0.810 40 A HN 0.413 nan 8.150 nan 0.000 0.445 41 T N -0.541 114.037 114.554 0.040 0.000 2.812 41 T HA -0.065 4.285 4.350 0.000 0.000 0.264 41 T C 1.901 176.646 174.700 0.076 0.000 1.042 41 T CA 1.421 63.558 62.100 0.061 0.000 1.140 41 T CB -0.318 68.587 68.868 0.062 0.000 0.870 41 T HN 0.138 nan 8.240 nan 0.000 0.445 42 V N 1.740 121.690 119.914 0.061 0.000 2.343 42 V HA -0.181 3.939 4.120 0.000 0.000 0.247 42 V C 2.557 178.670 176.094 0.033 0.000 1.051 42 V CA 1.937 64.268 62.300 0.051 0.000 1.036 42 V CB -0.578 31.250 31.823 0.009 0.000 0.654 42 V HN 0.574 nan 8.190 nan 0.000 0.451 43 E N 0.463 120.675 120.200 0.020 0.000 2.077 43 E HA -0.234 4.116 4.350 0.000 0.000 0.193 43 E C 2.192 178.806 176.600 0.023 0.000 0.989 43 E CA 1.483 57.890 56.400 0.011 0.000 0.800 43 E CB -0.205 29.497 29.700 0.004 0.000 0.746 43 E HN 0.556 nan 8.360 nan 0.000 0.452 44 A N 1.043 123.885 122.820 0.038 0.000 1.930 44 A HA -0.098 4.222 4.320 0.000 0.000 0.217 44 A C 2.161 179.785 177.584 0.068 0.000 1.175 44 A CA 1.000 53.063 52.037 0.044 0.000 0.627 44 A CB -0.501 18.528 19.000 0.048 0.000 0.815 44 A HN 0.335 nan 8.150 nan 0.000 0.443 45 I N -0.481 120.152 120.570 0.104 0.000 2.226 45 I HA -0.281 3.889 4.170 0.000 0.000 0.245 45 I C 2.699 178.873 176.117 0.094 0.000 1.100 45 I CA 1.189 62.581 61.300 0.155 0.000 1.374 45 I CB -0.327 37.817 38.000 0.240 0.000 1.057 45 I HN 0.360 nan 8.210 nan 0.000 0.413 46 Q N 0.512 120.342 119.800 0.050 0.000 2.124 46 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 46 Q C 2.443 178.445 176.000 0.004 0.000 0.977 46 Q CA 1.836 57.648 55.803 0.015 0.000 0.850 46 Q CB -0.343 28.390 28.738 -0.008 0.000 0.901 46 Q HN 0.583 nan 8.270 nan 0.000 0.429 47 A N 1.019 123.841 122.820 0.003 0.000 1.898 47 A HA -0.032 4.288 4.320 0.000 0.000 0.216 47 A C 2.340 179.905 177.584 -0.032 0.000 1.181 47 A CA 1.707 53.731 52.037 -0.021 0.000 0.620 47 A CB -0.636 18.354 19.000 -0.017 0.000 0.819 47 A HN 0.359 nan 8.150 nan 0.000 0.442 48 A N -0.566 122.263 122.820 0.015 0.000 1.933 48 A HA -0.027 4.293 4.320 0.000 0.000 0.218 48 A C 2.118 179.728 177.584 0.043 0.000 1.175 48 A CA 1.712 53.792 52.037 0.072 0.000 0.628 48 A CB -0.575 18.485 19.000 0.099 0.000 0.814 48 A HN 0.627 nan 8.150 nan 0.000 0.444 49 L N -0.114 121.114 121.223 0.009 0.000 1.994 49 L HA -0.109 4.231 4.340 0.000 0.000 0.208 49 L C 2.417 179.265 176.870 -0.037 0.000 1.071 49 L CA 1.989 56.820 54.840 -0.015 0.000 0.745 49 L CB -0.585 41.473 42.059 -0.002 0.000 0.892 49 L HN 0.152 nan 8.230 nan 0.000 0.431 50 V N 0.020 119.899 119.914 -0.058 0.000 2.343 50 V HA -0.293 3.827 4.120 0.000 0.000 0.247 50 V C 2.783 178.770 176.094 -0.178 0.000 1.051 50 V CA 2.195 64.421 62.300 -0.124 0.000 1.036 50 V CB -0.760 30.976 31.823 -0.145 0.000 0.654 50 V HN 0.535 nan 8.190 nan 0.000 0.451 51 R N -1.000 119.373 120.500 -0.213 0.000 2.073 51 R HA -0.116 4.224 4.340 0.000 0.000 0.229 51 R C 2.194 178.255 176.300 -0.399 0.000 1.120 51 R CA 1.483 57.369 56.100 -0.357 0.000 0.967 51 R CB -0.116 29.877 30.300 -0.512 0.000 0.862 51 R HN 0.587 nan 8.270 nan 0.000 0.436 52 H N -0.626 118.399 119.070 -0.075 0.000 2.622 52 H HA 0.209 4.765 4.556 0.000 0.000 0.269 52 H C 0.609 175.887 175.328 -0.084 0.000 0.977 52 H CA 0.483 56.486 56.048 -0.076 0.000 1.179 52 H CB 0.944 30.644 29.762 -0.102 0.000 1.458 52 H HN 0.076 nan 8.280 nan 0.000 0.531 53 K N -0.500 119.903 120.400 0.004 0.000 3.658 53 K HA -0.173 4.147 4.320 0.000 0.000 0.372 53 K C 0.076 176.640 176.600 -0.060 0.000 0.598 53 K CA 1.290 57.584 56.287 0.012 0.000 1.635 53 K CB -0.961 31.578 32.500 0.065 0.000 1.178 53 K HN 0.199 nan 8.250 nan 0.000 0.470 54 V N 1.125 120.901 119.914 -0.231 0.000 2.733 54 V HA 0.699 4.819 4.120 0.000 0.000 0.306 54 V C -1.292 174.306 176.094 -0.827 0.000 1.084 54 V CA -0.580 61.349 62.300 -0.617 0.000 0.905 54 V CB 1.504 32.633 31.823 -1.158 0.000 1.010 54 V HN 0.286 nan 8.190 nan 0.000 0.424 55 I N 2.747 122.769 120.570 -0.912 0.000 2.740 55 I HA 0.753 4.923 4.170 0.000 0.000 0.303 55 I C -1.570 173.795 176.117 -1.253 0.000 1.044 55 I CA -0.751 60.003 61.300 -0.909 0.000 1.064 55 I CB 2.351 40.066 38.000 -0.475 0.000 1.249 55 I HN 0.469 nan 8.210 nan 0.000 0.433 56 F N 3.172 122.672 119.950 -0.749 0.000 2.540 56 F HA 0.636 5.164 4.527 0.000 0.000 0.317 56 F C -0.914 174.441 175.800 -0.743 0.000 1.104 56 F CA -0.575 56.934 58.000 -0.819 0.000 0.913 56 F CB 1.902 40.061 39.000 -1.403 0.000 1.170 56 F HN 0.229 nan 8.300 nan 0.000 0.450 57 F N 2.482 122.384 119.950 -0.081 0.000 2.477 57 F HA 0.603 5.130 4.527 0.000 0.000 0.335 57 F C 0.171 176.005 175.800 0.057 0.000 1.130 57 F CA -0.939 57.047 58.000 -0.024 0.000 0.948 57 F CB 1.457 40.409 39.000 -0.080 0.000 1.154 57 F HN 0.274 nan 8.300 nan 0.000 0.439 58 R N 0.784 121.423 120.500 0.232 0.000 2.573 58 R HA 0.610 4.950 4.340 0.000 0.000 0.272 58 R C 0.661 177.061 176.300 0.166 0.000 1.009 58 R CA -0.509 55.728 56.100 0.228 0.000 1.059 58 R CB 1.272 31.697 30.300 0.207 0.000 1.112 58 R HN 0.900 nan 8.270 nan 0.000 0.517 59 G N 1.474 110.362 108.800 0.146 0.000 2.246 59 G HA2 -0.238 3.722 3.960 0.000 0.000 0.273 59 G HA3 -0.238 3.722 3.960 0.000 0.000 0.273 59 G C 0.091 175.037 174.900 0.076 0.000 1.055 59 G CA -0.039 45.120 45.100 0.098 0.000 0.851 59 G HN 0.476 nan 8.290 nan 0.000 0.500 60 Q N 0.530 120.380 119.800 0.084 0.000 2.938 60 Q HA 0.149 4.489 4.340 0.000 0.000 0.343 60 Q C 1.991 178.010 176.000 0.032 0.000 1.185 60 Q CA 0.746 56.570 55.803 0.034 0.000 0.939 60 Q CB -0.219 28.523 28.738 0.006 0.000 1.480 60 Q HN 0.795 nan 8.270 nan 0.000 0.442 61 T N -5.277 109.299 114.554 0.037 0.000 2.962 61 T HA -0.181 4.169 4.350 0.000 0.000 0.270 61 T C 1.676 176.388 174.700 0.019 0.000 1.088 61 T CA 1.682 63.802 62.100 0.034 0.000 1.127 61 T CB -0.334 68.555 68.868 0.034 0.000 0.883 61 T HN 0.649 nan 8.240 nan 0.000 0.493 62 H N 0.062 119.136 119.070 0.007 0.000 2.529 62 H HA 0.552 5.108 4.556 0.000 0.000 0.277 62 H C 1.225 176.550 175.328 -0.005 0.000 0.999 62 H CA 0.235 56.283 56.048 0.000 0.000 1.256 62 H CB -0.380 29.378 29.762 -0.007 0.000 1.402 62 H HN 0.472 nan 8.280 nan 0.000 0.566 63 L N 3.442 124.658 121.223 -0.012 0.000 2.456 63 L HA 0.209 4.549 4.340 0.000 0.000 0.277 63 L C -0.487 176.387 176.870 0.007 0.000 1.124 63 L CA -0.214 54.617 54.840 -0.016 0.000 0.880 63 L CB 0.538 42.575 42.059 -0.036 0.000 1.192 63 L HN 0.764 nan 8.230 nan 0.000 0.463 64 D N 1.625 122.033 120.400 0.012 0.000 2.588 64 D HA 0.159 4.799 4.640 0.000 0.000 0.268 64 D C 0.580 176.896 176.300 0.028 0.000 1.176 64 D CA -0.625 53.386 54.000 0.020 0.000 1.080 64 D CB 0.586 41.396 40.800 0.017 0.000 1.186 64 D HN 0.274 nan 8.370 nan 0.000 0.619 65 D N -0.754 119.663 120.400 0.028 0.000 2.116 65 D HA -0.180 4.460 4.640 0.000 0.000 0.193 65 D C 1.775 178.100 176.300 0.042 0.000 0.998 65 D CA 1.665 55.686 54.000 0.035 0.000 0.836 65 D CB -0.155 40.661 40.800 0.027 0.000 0.951 65 D HN 0.371 nan 8.370 nan 0.000 0.449 66 Q N 0.127 119.948 119.800 0.035 0.000 2.096 66 Q HA 0.011 4.351 4.340 0.000 0.000 0.197 66 Q C 2.206 178.236 176.000 0.049 0.000 0.964 66 Q CA 0.859 56.685 55.803 0.039 0.000 0.838 66 Q CB -0.436 28.318 28.738 0.027 0.000 0.906 66 Q HN 0.101 nan 8.270 nan 0.000 0.444 67 S N 0.025 115.751 115.700 0.043 0.000 2.382 67 S HA -0.244 4.226 4.470 0.000 0.000 0.228 67 S C 1.935 176.585 174.600 0.083 0.000 1.027 67 S CA 1.486 59.715 58.200 0.048 0.000 0.991 67 S CB -0.117 63.097 63.200 0.024 0.000 0.823 67 S HN 0.469 nan 8.310 nan 0.000 0.469 68 Q N 0.420 120.267 119.800 0.078 0.000 2.050 68 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 68 Q C 2.132 178.215 176.000 0.138 0.000 0.980 68 Q CA 1.907 57.782 55.803 0.119 0.000 0.840 68 Q CB -0.312 28.477 28.738 0.086 0.000 0.898 68 Q HN 0.719 nan 8.270 nan 0.000 0.424 69 E N -1.055 119.203 120.200 0.097 0.000 2.110 69 E HA -0.154 4.197 4.350 0.000 0.000 0.193 69 E C 1.793 178.426 176.600 0.055 0.000 0.988 69 E CA 1.145 57.597 56.400 0.088 0.000 0.804 69 E CB -0.257 29.515 29.700 0.119 0.000 0.745 69 E HN 0.548 nan 8.360 nan 0.000 0.458 70 G N 0.243 109.083 108.800 0.067 0.000 2.394 70 G HA2 -0.264 3.696 3.960 0.000 0.000 0.215 70 G HA3 -0.264 3.696 3.960 0.000 0.000 0.215 70 G C 1.318 176.236 174.900 0.031 0.000 1.165 70 G CA 0.509 45.634 45.100 0.042 0.000 0.784 70 G HN 0.369 nan 8.290 nan 0.000 0.535 71 F N 2.675 122.593 119.950 -0.053 0.000 2.095 71 F HA 0.021 4.548 4.527 0.000 0.000 0.298 71 F C 2.699 178.444 175.800 -0.092 0.000 1.104 71 F CA 1.371 59.321 58.000 -0.083 0.000 1.232 71 F CB -0.433 38.499 39.000 -0.112 0.000 0.987 71 F HN 0.218 nan 8.300 nan 0.000 0.475 72 A N 0.421 123.034 122.820 -0.344 0.000 1.940 72 A HA -0.237 4.083 4.320 0.000 0.000 0.219 72 A C 2.229 179.568 177.584 -0.409 0.000 1.176 72 A CA 1.953 53.716 52.037 -0.456 0.000 0.631 72 A CB -0.790 18.091 19.000 -0.198 0.000 0.814 72 A HN 0.516 nan 8.150 nan 0.000 0.446 73 K N -0.300 119.937 120.400 -0.273 0.000 2.280 73 K HA 0.007 4.327 4.320 0.000 0.000 0.202 73 K C 1.511 177.971 176.600 -0.233 0.000 1.047 73 K CA 0.985 57.139 56.287 -0.222 0.000 0.942 73 K CB -0.334 32.085 32.500 -0.135 0.000 0.739 73 K HN 0.514 nan 8.250 nan 0.000 0.457 74 L N 0.502 121.548 121.223 -0.295 0.000 2.362 74 L HA -0.121 4.219 4.340 0.000 0.000 0.219 74 L C 1.811 178.510 176.870 -0.285 0.000 1.134 74 L CA 0.793 55.476 54.840 -0.262 0.000 0.807 74 L CB -0.218 41.688 42.059 -0.255 0.000 0.927 74 L HN 0.195 nan 8.230 nan 0.000 0.447 75 L N -1.467 119.534 121.223 -0.371 0.000 2.556 75 L HA 0.338 4.678 4.340 0.000 0.000 0.226 75 L C 0.969 177.706 176.870 -0.221 0.000 1.089 75 L CA 0.271 54.928 54.840 -0.304 0.000 0.864 75 L CB 0.302 42.130 42.059 -0.385 0.000 1.067 75 L HN 0.320 nan 8.230 nan 0.000 0.477 76 G N -0.692 107.974 108.800 -0.224 0.000 2.335 76 G HA2 0.377 4.337 3.960 0.000 0.000 0.291 76 G HA3 0.377 4.337 3.960 0.000 0.000 0.291 76 G C -1.669 173.105 174.900 -0.210 0.000 1.261 76 G CA -0.040 44.945 45.100 -0.192 0.000 0.871 76 G HN -0.130 nan 8.290 nan 0.000 0.491 77 E N 0.526 120.603 120.200 -0.205 0.000 2.109 77 E HA 0.747 5.097 4.350 0.000 0.000 0.278 77 E C -2.709 173.701 176.600 -0.315 0.000 0.954 77 E CA -1.724 54.530 56.400 -0.243 0.000 0.779 77 E CB 0.997 30.587 29.700 -0.183 0.000 1.093 77 E HN 0.441 nan 8.360 nan 0.000 0.401 78 P HA 0.082 nan 4.420 nan 0.000 0.266 78 P C 0.410 177.419 177.300 -0.484 0.000 1.193 78 P CA -0.090 62.658 63.100 -0.587 0.000 0.770 78 P CB 1.141 32.176 31.700 -1.108 0.000 0.836 86 V N -0.964 118.954 119.914 0.006 0.000 2.966 86 V HA 0.699 4.819 4.120 0.000 0.000 0.317 86 V C 0.487 176.583 176.094 0.004 0.000 1.070 86 V CA -0.927 61.376 62.300 0.006 0.000 1.008 86 V CB 1.635 33.448 31.823 -0.017 0.000 1.070 86 V HN 0.232 nan 8.190 nan 0.000 0.457 87 V N 2.408 122.329 119.914 0.011 0.000 2.617 87 V HA 0.032 4.152 4.120 0.000 0.000 0.304 87 V C 0.427 176.520 176.094 -0.002 0.000 1.040 87 V CA 0.360 62.666 62.300 0.009 0.000 1.149 87 V CB -0.372 31.462 31.823 0.018 0.000 0.914 87 V HN 0.975 nan 8.190 nan 0.000 0.487 88 D N 3.455 123.854 120.400 -0.002 0.000 2.414 88 D HA 0.296 4.936 4.640 0.000 0.000 0.242 88 D C 0.539 176.837 176.300 -0.005 0.000 1.129 88 D CA 0.511 54.507 54.000 -0.007 0.000 0.885 88 D CB 1.191 41.989 40.800 -0.003 0.000 1.198 88 D HN 0.750 nan 8.370 nan 0.000 0.437 89 G N 0.931 109.726 108.800 -0.009 0.000 2.404 89 G HA2 0.488 4.448 3.960 0.000 0.000 0.316 89 G HA3 0.488 4.448 3.960 0.000 0.000 0.316 89 G C 0.010 174.897 174.900 -0.022 0.000 1.074 89 G CA -0.438 44.650 45.100 -0.020 0.000 0.989 89 G HN 0.438 nan 8.290 nan 0.000 0.430 90 T N -0.620 113.913 114.554 -0.034 0.000 2.887 90 T HA 0.506 4.856 4.350 0.000 0.000 0.292 90 T C 0.968 175.596 174.700 -0.120 0.000 1.087 90 T CA -0.989 61.086 62.100 -0.042 0.000 1.009 90 T CB 2.356 71.223 68.868 -0.000 0.000 1.203 90 T HN 0.316 nan 8.240 nan 0.000 0.518 91 R N -0.747 119.611 120.500 -0.236 0.000 2.156 91 R HA 0.246 4.586 4.340 0.000 0.000 0.207 91 R C 0.644 176.606 176.300 -0.564 0.000 1.040 91 R CA 0.608 56.389 56.100 -0.532 0.000 1.013 91 R CB -0.008 29.757 30.300 -0.892 0.000 0.931 91 R HN 0.641 nan 8.270 nan 0.000 0.465 92 Y N -0.744 119.556 120.300 0.000 0.000 2.527 92 Y HA 0.304 4.854 4.550 0.000 0.000 0.247 92 Y C -0.209 175.694 175.900 0.005 0.000 1.138 92 Y CA -0.938 57.161 58.100 -0.001 0.000 1.228 92 Y CB 0.642 39.094 38.460 -0.013 0.000 1.252 92 Y HN -0.093 nan 8.280 nan 0.000 0.531 93 L N 1.796 123.088 121.223 0.115 0.000 2.260 93 L HA 0.694 5.034 4.340 0.000 0.000 0.289 93 L C -0.347 176.562 176.870 0.065 0.000 1.057 93 L CA -0.507 54.386 54.840 0.089 0.000 0.811 93 L CB 0.188 42.288 42.059 0.069 0.000 1.184 93 L HN 0.088 nan 8.230 nan 0.000 0.429 94 L N 4.652 125.918 121.223 0.071 0.000 2.289 94 L HA 0.668 5.008 4.340 0.000 0.000 0.285 94 L C -0.064 176.839 176.870 0.054 0.000 1.049 94 L CA -0.648 54.231 54.840 0.064 0.000 0.804 94 L CB 1.079 nan 42.059 nan 0.000 1.195 94 L HN 0.798 nan 8.230 nan 0.000 0.428 95 Q N 2.721 122.547 119.800 0.043 0.000 2.257 95 Q HA 0.698 5.038 4.340 0.000 0.000 0.255 95 Q C -1.544 174.476 176.000 0.033 0.000 0.920 95 Q CA -0.552 55.270 55.803 0.031 0.000 0.927 95 Q CB 1.394 30.145 28.738 0.021 0.000 1.229 95 Q HN 0.729 nan 8.270 nan 0.000 0.433 96 L N 4.446 125.683 121.223 0.024 0.000 2.356 96 L HA 0.573 4.913 4.340 0.000 0.000 0.277 96 L C -0.805 176.067 176.870 0.002 0.000 0.996 96 L CA -0.568 54.287 54.840 0.025 0.000 0.822 96 L CB 1.023 43.107 42.059 0.041 0.000 1.256 96 L HN 0.864 nan 8.230 nan 0.000 0.413 104 A N 2.534 125.254 122.820 -0.167 0.000 3.074 104 A HA 0.064 4.384 4.320 0.000 0.000 0.251 104 A C 0.316 177.603 177.584 -0.495 0.000 1.695 104 A CA -0.286 51.574 52.037 -0.294 0.000 1.343 104 A CB -1.011 17.894 19.000 -0.158 0.000 1.078 104 A HN 0.770 nan 8.150 nan 0.000 0.644 105 N N -0.385 117.959 118.700 -0.594 0.000 3.250 105 N HA 0.268 5.008 4.740 0.000 0.000 0.307 105 N C -0.389 174.436 175.510 -1.142 0.000 1.355 105 N CA -0.066 52.342 53.050 -1.070 0.000 1.192 105 N CB 0.373 38.490 38.487 -0.617 0.000 1.478 105 N HN 0.089 nan 8.380 nan 0.000 0.543 106 S N 0.351 115.450 115.700 -1.002 0.000 2.536 106 S HA 0.275 4.745 4.470 0.000 0.000 0.271 106 S C -1.439 173.030 174.600 -0.218 0.000 1.134 106 S CA -0.845 57.042 58.200 -0.523 0.000 0.897 106 S CB 0.581 63.430 63.200 -0.585 0.000 1.094 106 S HN 0.466 nan 8.310 nan 0.000 0.473 107 W N 6.047 127.430 121.300 0.138 0.000 2.368 107 W HA 0.344 5.004 4.660 0.000 0.000 0.316 107 W C 0.934 177.499 176.519 0.075 0.000 1.375 107 W CA 0.369 57.796 57.345 0.137 0.000 1.261 107 W CB 0.395 29.946 29.460 0.151 0.000 1.298 107 W HN 0.614 nan 8.180 nan 0.000 0.539 108 H N 0.467 119.571 119.070 0.056 0.000 3.014 108 H HA 0.468 5.024 4.556 0.000 0.000 0.337 108 H C -1.394 173.912 175.328 -0.037 0.000 1.320 108 H CA -1.153 54.883 56.048 -0.020 0.000 1.128 108 H CB 1.010 30.654 29.762 -0.197 0.000 1.862 108 H HN 0.027 nan 8.280 nan 0.000 0.536 109 T N 2.108 116.728 114.554 0.110 0.000 2.794 109 T HA 0.160 4.510 4.350 0.000 0.000 0.280 109 T C -0.381 174.484 174.700 0.274 0.000 0.987 109 T CA -0.657 61.498 62.100 0.092 0.000 0.993 109 T CB 0.856 69.730 68.868 0.011 0.000 0.939 109 T HN 0.402 nan 8.240 nan 0.000 0.449 110 D N 2.313 122.941 120.400 0.380 0.000 2.458 110 D HA 0.088 4.728 4.640 0.000 0.000 0.243 110 D C 1.119 177.471 176.300 0.088 0.000 1.146 110 D CA 0.316 54.589 54.000 0.456 0.000 0.877 110 D CB 0.673 41.783 40.800 0.517 0.000 1.176 110 D HN 0.507 nan 8.370 nan 0.000 0.461 111 V N 1.572 121.416 119.914 -0.117 0.000 4.112 111 V HA -0.332 3.788 4.120 0.000 0.000 0.233 111 V C 1.861 177.411 176.094 -0.905 0.000 0.458 111 V CA 1.720 63.530 62.300 -0.817 0.000 0.909 111 V CB -3.017 28.492 31.823 -0.523 0.000 0.963 111 V HN 0.811 nan 8.190 nan 0.000 1.260 112 T N -2.004 112.184 114.554 -0.611 0.000 3.155 112 T HA -0.061 4.289 4.350 0.000 0.000 0.264 112 T C 1.060 175.675 174.700 -0.142 0.000 1.160 112 T CA 1.402 63.198 62.100 -0.507 0.000 1.075 112 T CB -0.646 67.947 68.868 -0.460 0.000 0.921 112 T HN 1.047 nan 8.240 nan 0.000 0.533 113 F N 2.035 121.901 119.950 -0.140 0.000 2.771 113 F HA 0.432 4.959 4.527 0.000 0.000 0.299 113 F C 0.571 176.375 175.800 0.007 0.000 1.177 113 F CA -1.125 56.875 58.000 0.001 0.000 1.450 113 F CB -1.124 37.817 39.000 -0.098 0.000 1.114 113 F HN 0.188 nan 8.300 nan 0.000 0.587 114 V N -1.950 117.808 119.914 -0.259 0.000 2.975 114 V HA 0.426 4.546 4.120 0.000 0.000 0.318 114 V C 1.055 177.213 176.094 0.107 0.000 1.077 114 V CA -0.830 61.405 62.300 -0.109 0.000 1.000 114 V CB 1.743 33.369 31.823 -0.328 0.000 1.066 114 V HN 0.132 nan 8.190 nan 0.000 0.452 115 E N 1.756 121.996 120.200 0.067 0.000 2.028 115 E HA 0.118 4.468 4.350 0.000 0.000 0.191 115 E C 1.090 177.744 176.600 0.090 0.000 0.988 115 E CA 1.408 57.854 56.400 0.077 0.000 0.799 115 E CB -0.007 29.708 29.700 0.024 0.000 0.755 115 E HN 0.980 nan 8.360 nan 0.000 0.447 116 A N 1.018 123.826 122.820 -0.020 0.000 2.969 116 A HA 0.264 4.584 4.320 0.000 0.000 0.328 116 A C -0.675 176.815 177.584 -0.156 0.000 1.355 116 A CA -0.629 51.324 52.037 -0.139 0.000 1.018 116 A CB -0.573 18.361 19.000 -0.109 0.000 1.159 116 A HN 0.286 nan 8.150 nan 0.000 0.505 117 Y N -0.026 120.214 120.300 -0.100 0.000 2.299 117 Y HA 0.628 5.178 4.550 0.000 0.000 0.335 117 Y C -2.678 173.158 175.900 -0.107 0.000 1.287 117 Y CA -3.483 54.529 58.100 -0.148 0.000 1.424 117 Y CB -0.622 37.721 38.460 -0.194 0.000 1.326 117 Y HN 0.275 nan 8.280 nan 0.000 0.567 118 P HA 0.001 nan 4.420 nan 0.000 0.265 118 P C -0.186 177.133 177.300 0.033 0.000 1.187 118 P CA 0.093 63.212 63.100 0.032 0.000 0.766 118 P CB 0.666 32.402 31.700 0.060 0.000 0.820 119 K N 1.992 122.348 120.400 -0.074 0.000 2.361 119 K HA 0.393 4.713 4.320 0.000 0.000 0.196 119 K C 0.335 176.900 176.600 -0.058 0.000 1.039 119 K CA 0.221 56.460 56.287 -0.079 0.000 1.001 119 K CB 0.346 32.764 32.500 -0.136 0.000 0.795 119 K HN 0.398 nan 8.250 nan 0.000 0.495 120 A N 0.211 122.949 122.820 -0.136 0.000 2.597 120 A HA 0.570 4.890 4.320 0.000 0.000 0.292 120 A C -1.395 175.911 177.584 -0.464 0.000 1.057 120 A CA -0.840 51.009 52.037 -0.313 0.000 0.674 120 A CB 1.708 20.554 19.000 -0.256 0.000 1.278 120 A HN 0.081 nan 8.150 nan 0.000 0.416 121 S N -0.516 114.631 115.700 -0.921 0.000 2.599 121 S HA 0.802 5.272 4.470 0.000 0.000 0.287 121 S C -1.030 173.147 174.600 -0.705 0.000 1.105 121 S CA -0.359 57.355 58.200 -0.809 0.000 0.899 121 S CB 1.382 63.982 63.200 -1.000 0.000 1.100 121 S HN 0.582 nan 8.310 nan 0.000 0.482 122 I N 2.326 122.702 120.570 -0.323 0.000 2.410 122 I HA 0.477 4.647 4.170 0.000 0.000 0.286 122 I C -1.363 174.774 176.117 0.033 0.000 1.009 122 I CA -0.412 60.835 61.300 -0.089 0.000 1.111 122 I CB 1.552 39.567 38.000 0.024 0.000 1.262 122 I HN 0.324 nan 8.210 nan 0.000 0.443 123 L N 7.468 128.805 121.223 0.191 0.000 2.381 123 L HA 0.615 4.956 4.340 0.000 0.000 0.274 123 L C -0.691 176.371 176.870 0.321 0.000 0.988 123 L CA -0.272 54.738 54.840 0.284 0.000 0.824 123 L CB 1.512 43.895 42.059 0.540 0.000 1.263 123 L HN 0.592 nan 8.230 nan 0.000 0.410 124 R N 2.737 123.340 120.500 0.171 0.000 2.562 124 R HA 0.615 4.955 4.340 0.000 0.000 0.298 124 R C -1.029 175.291 176.300 0.034 0.000 0.961 124 R CA -0.460 55.746 56.100 0.176 0.000 0.881 124 R CB 1.854 32.223 30.300 0.116 0.000 1.159 124 R HN 0.695 nan 8.270 nan 0.000 0.450 125 S N 2.664 118.416 115.700 0.087 0.000 2.465 125 S HA 0.183 4.653 4.470 0.000 0.000 0.279 125 S C 0.696 175.313 174.600 0.028 0.000 1.201 125 S CA -0.720 57.455 58.200 -0.041 0.000 1.053 125 S CB 1.151 64.461 63.200 0.182 0.000 0.953 125 S HN 0.486 nan 8.310 nan 0.000 0.488 126 V N 5.386 125.285 119.914 -0.026 0.000 2.581 126 V HA 0.203 4.324 4.120 0.000 0.000 0.240 126 V C 0.171 176.264 176.094 -0.002 0.000 1.054 126 V CA 0.539 62.840 62.300 0.000 0.000 1.076 126 V CB 0.248 32.066 31.823 -0.007 0.000 0.748 126 V HN 0.716 nan 8.190 nan 0.000 0.474 127 V N 0.786 120.680 119.914 -0.033 0.000 2.483 127 V HA 0.818 4.938 4.120 0.000 0.000 0.297 127 V C -0.348 175.710 176.094 -0.062 0.000 1.027 127 V CA -0.567 61.715 62.300 -0.030 0.000 0.855 127 V CB 1.247 33.053 31.823 -0.028 0.000 0.995 127 V HN 0.302 nan 8.190 nan 0.000 0.424 128 A N 6.466 129.272 122.820 -0.024 0.000 2.287 128 A HA 0.885 5.205 4.320 0.000 0.000 0.317 128 A C -2.606 174.960 177.584 -0.029 0.000 1.220 128 A CA -1.700 50.323 52.037 -0.024 0.000 0.835 128 A CB 0.708 19.759 19.000 0.084 0.000 1.180 128 A HN 0.661 nan 8.150 nan 0.000 0.500 129 P HA 0.120 nan 4.420 nan 0.000 0.264 129 P C 1.051 178.352 177.300 0.002 0.000 1.183 129 P CA 0.621 63.698 63.100 -0.037 0.000 0.763 129 P CB 0.870 32.524 31.700 -0.077 0.000 0.807 130 A N 2.663 125.493 122.820 0.016 0.000 1.972 130 A HA -0.033 4.287 4.320 0.000 0.000 0.219 130 A C 0.919 178.513 177.584 0.017 0.000 1.169 130 A CA 1.768 53.815 52.037 0.016 0.000 0.635 130 A CB -0.613 18.396 19.000 0.016 0.000 0.810 130 A HN 0.631 nan 8.150 nan 0.000 0.446 131 S N -2.995 112.725 115.700 0.034 0.000 2.541 131 S HA 0.642 5.112 4.470 0.000 0.000 0.280 131 S C 0.018 174.664 174.600 0.077 0.000 1.112 131 S CA 0.092 58.316 58.200 0.039 0.000 0.925 131 S CB 1.303 64.522 63.200 0.032 0.000 1.067 131 S HN 2.168 nan 8.310 nan 0.000 0.479 132 G N 0.717 109.563 108.800 0.076 0.000 2.760 132 G HA2 0.376 4.336 3.960 0.000 0.000 0.246 132 G HA3 0.376 4.336 3.960 0.000 0.000 0.246 132 G C 0.692 175.660 174.900 0.114 0.000 1.359 132 G CA 0.385 45.565 45.100 0.134 0.000 0.861 132 G HN 2.615 nan 8.290 nan 0.000 0.541 133 G N -1.229 107.676 108.800 0.176 0.000 2.144 133 G HA2 -0.008 3.952 3.960 0.000 0.000 0.218 133 G HA3 -0.008 3.952 3.960 0.000 0.000 0.218 133 G C 0.074 175.075 174.900 0.168 0.000 0.988 133 G CA 1.045 46.124 45.100 -0.035 0.000 0.659 133 G HN 1.304 nan 8.290 nan 0.000 0.522 134 D N 0.686 121.218 120.400 0.220 0.000 2.360 134 D HA 0.563 5.203 4.640 0.000 0.000 0.242 134 D C 0.699 177.171 176.300 0.287 0.000 1.184 134 D CA 0.734 54.898 54.000 0.274 0.000 0.930 134 D CB 0.757 41.631 40.800 0.124 0.000 1.161 134 D HN 0.106 nan 8.370 nan 0.000 0.447 135 T N -0.101 114.635 114.554 0.304 0.000 2.887 135 T HA 0.570 4.920 4.350 0.000 0.000 0.288 135 T C -0.508 174.088 174.700 -0.172 0.000 1.021 135 T CA -0.699 61.393 62.100 -0.013 0.000 1.000 135 T CB 1.593 70.415 68.868 -0.077 0.000 1.034 135 T HN 0.016 nan 8.240 nan 0.000 0.467 136 V N 2.154 121.846 119.914 -0.369 0.000 2.604 136 V HA 0.549 4.669 4.120 0.000 0.000 0.305 136 V C -0.867 175.117 176.094 -0.184 0.000 1.043 136 V CA -1.014 61.232 62.300 -0.090 0.000 0.888 136 V CB 1.902 33.681 31.823 -0.074 0.000 0.995 136 V HN 0.777 nan 8.190 nan 0.000 0.429 137 W N 1.862 123.313 121.300 0.252 0.000 2.706 137 W HA 0.818 5.478 4.660 0.000 0.000 0.346 137 W C -0.142 176.572 176.519 0.324 0.000 1.071 137 W CA -0.765 56.739 57.345 0.265 0.000 1.206 137 W CB 2.495 32.032 29.460 0.127 0.000 1.413 137 W HN 0.646 nan 8.180 nan 0.000 0.542 138 A N 2.522 125.633 122.820 0.485 0.000 2.365 138 A HA 0.349 4.669 4.320 0.000 0.000 0.318 138 A C -0.549 177.143 177.584 0.179 0.000 1.091 138 A CA -0.725 51.431 52.037 0.199 0.000 0.763 138 A CB 1.295 20.206 19.000 -0.148 0.000 1.248 138 A HN 0.520 nan 8.150 nan 0.000 0.442 139 N N 1.871 120.643 118.700 0.120 0.000 2.482 139 N HA 0.085 4.825 4.740 0.000 0.000 0.242 139 N C 1.164 176.719 175.510 0.075 0.000 1.100 139 N CA 0.582 53.697 53.050 0.108 0.000 0.946 139 N CB 0.931 39.473 38.487 0.092 0.000 1.227 139 N HN 0.689 nan 8.380 nan 0.000 0.508 140 T N 0.183 114.790 114.554 0.088 0.000 3.072 140 T HA 0.043 4.393 4.350 0.000 0.000 0.266 140 T C 1.561 176.312 174.700 0.085 0.000 1.127 140 T CA 0.729 62.870 62.100 0.070 0.000 1.107 140 T CB 0.112 69.025 68.868 0.074 0.000 0.910 140 T HN 0.332 nan 8.240 nan 0.000 0.513 141 A N 1.620 124.489 122.820 0.082 0.000 1.878 141 A HA 0.572 4.892 4.320 0.000 0.000 0.213 141 A C 2.790 180.437 177.584 0.105 0.000 1.192 141 A CA 1.143 53.229 52.037 0.081 0.000 0.619 141 A CB -1.302 17.721 19.000 0.039 0.000 0.837 141 A HN 0.649 nan 8.150 nan 0.000 0.446 142 A N 0.168 123.031 122.820 0.071 0.000 1.908 142 A HA 0.112 4.432 4.320 0.000 0.000 0.218 142 A C 2.477 180.095 177.584 0.057 0.000 1.181 142 A CA 2.189 54.261 52.037 0.058 0.000 0.627 142 A CB -1.003 18.024 19.000 0.046 0.000 0.818 142 A HN 1.029 nan 8.150 nan 0.000 0.445 143 A N -1.367 121.489 122.820 0.060 0.000 1.877 143 A HA -0.134 4.186 4.320 0.000 0.000 0.216 143 A C 2.152 179.749 177.584 0.021 0.000 1.186 143 A CA 1.712 53.778 52.037 0.047 0.000 0.620 143 A CB -0.897 18.123 19.000 0.034 0.000 0.822 143 A HN 0.778 nan 8.150 nan 0.000 0.443 144 Y N 0.353 120.621 120.300 -0.052 0.000 2.097 144 Y HA -0.216 4.335 4.550 0.000 0.000 0.282 144 Y C 3.018 178.872 175.900 -0.077 0.000 1.152 144 Y CA 3.332 61.390 58.100 -0.070 0.000 1.136 144 Y CB -0.826 37.609 38.460 -0.041 0.000 0.975 144 Y HN 0.430 nan 8.280 nan 0.000 0.498 145 Q N 1.260 121.092 119.800 0.054 0.000 2.135 145 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 145 Q C 1.948 177.865 176.000 -0.138 0.000 0.981 145 Q CA 1.946 57.729 55.803 -0.033 0.000 0.856 145 Q CB -1.227 27.550 28.738 0.064 0.000 0.902 145 Q HN 0.863 nan 8.270 nan 0.000 0.425 146 E N -0.275 119.857 120.200 -0.113 0.000 2.418 146 E HA 0.060 4.410 4.350 0.000 0.000 0.197 146 E C 0.261 176.731 176.600 -0.216 0.000 1.026 146 E CA -0.225 56.110 56.400 -0.109 0.000 0.862 146 E CB -0.401 29.287 29.700 -0.020 0.000 0.799 146 E HN 0.620 nan 8.360 nan 0.000 0.518 147 L N 2.473 123.475 121.223 -0.369 0.000 2.453 147 L HA 0.198 4.538 4.340 0.000 0.000 0.272 147 L C -2.004 174.690 176.870 -0.293 0.000 1.182 147 L CA -2.010 52.564 54.840 -0.444 0.000 0.858 147 L CB -0.156 41.597 42.059 -0.509 0.000 1.120 147 L HN -0.090 nan 8.230 nan 0.000 0.474 148 P HA 0.021 nan 4.420 nan 0.000 0.266 148 P C 0.775 177.986 177.300 -0.149 0.000 1.193 148 P CA 0.366 63.383 63.100 -0.138 0.000 0.770 148 P CB 0.587 32.231 31.700 -0.093 0.000 0.836 149 E N 4.278 124.410 120.200 -0.114 0.000 2.114 149 E HA -0.214 4.137 4.350 0.000 0.000 0.199 149 E C -0.705 175.846 176.600 -0.083 0.000 1.008 149 E CA 2.106 58.445 56.400 -0.102 0.000 0.810 149 E CB -2.863 26.801 29.700 -0.060 0.000 0.739 149 E HN 0.557 nan 8.360 nan 0.000 0.456 150 P HA -0.051 nan 4.420 nan 0.000 0.218 150 P C 1.536 178.808 177.300 -0.048 0.000 1.149 150 P CA 0.859 63.937 63.100 -0.038 0.000 0.817 150 P CB 0.023 31.708 31.700 -0.026 0.000 0.785 151 L N -0.392 120.781 121.223 -0.084 0.000 2.109 151 L HA -0.022 4.318 4.340 0.000 0.000 0.207 151 L C 2.244 179.036 176.870 -0.130 0.000 1.086 151 L CA 1.629 56.408 54.840 -0.101 0.000 0.760 151 L CB -0.818 41.160 42.059 -0.136 0.000 0.910 151 L HN -0.197 nan 8.230 nan 0.000 0.437 152 R N -0.511 119.863 120.500 -0.210 0.000 2.091 152 R HA -0.220 4.120 4.340 0.000 0.000 0.238 152 R C 2.132 178.421 176.300 -0.018 0.000 1.136 152 R CA 1.536 57.477 56.100 -0.264 0.000 0.959 152 R CB -0.406 29.615 30.300 -0.465 0.000 0.856 152 R HN 0.328 nan 8.270 nan 0.000 0.437 153 E N 1.202 121.395 120.200 -0.010 0.000 2.110 153 E HA -0.176 4.174 4.350 0.000 0.000 0.193 153 E C 1.789 178.428 176.600 0.065 0.000 0.988 153 E CA 0.856 57.284 56.400 0.046 0.000 0.804 153 E CB -0.182 29.536 29.700 0.029 0.000 0.745 153 E HN 0.154 nan 8.360 nan 0.000 0.458 154 L N 0.208 121.455 121.223 0.040 0.000 2.017 154 L HA -0.013 4.327 4.340 0.000 0.000 0.208 154 L C 2.205 179.121 176.870 0.077 0.000 1.073 154 L CA 2.310 57.185 54.840 0.058 0.000 0.745 154 L CB -1.046 41.031 42.059 0.029 0.000 0.894 154 L HN 0.162 nan 8.230 nan 0.000 0.432 155 A N -0.699 122.161 122.820 0.067 0.000 1.940 155 A HA -0.236 4.084 4.320 0.000 0.000 0.219 155 A C 1.910 179.573 177.584 0.133 0.000 1.176 155 A CA 1.841 53.937 52.037 0.099 0.000 0.631 155 A CB -0.965 18.115 19.000 0.133 0.000 0.814 155 A HN 0.571 nan 8.150 nan 0.000 0.446 156 D N -0.434 120.066 120.400 0.167 0.000 2.315 156 D HA -0.114 4.526 4.640 0.000 0.000 0.211 156 D C 1.533 177.914 176.300 0.134 0.000 0.977 156 D CA 1.349 55.432 54.000 0.139 0.000 0.894 156 D CB -0.104 40.784 40.800 0.148 0.000 0.910 156 D HN 0.533 nan 8.370 nan 0.000 0.490 157 K N -0.768 119.727 120.400 0.160 0.000 2.360 157 K HA 0.225 4.545 4.320 0.000 0.000 0.196 157 K C 0.567 177.358 176.600 0.318 0.000 1.049 157 K CA -0.067 56.356 56.287 0.227 0.000 1.049 157 K CB 0.794 33.413 32.500 0.198 0.000 0.881 157 K HN 0.029 nan 8.250 nan 0.000 0.542 158 L N 0.450 121.814 121.223 0.235 0.000 2.418 158 L HA 0.288 4.628 4.340 0.000 0.000 0.265 158 L C -0.630 176.396 176.870 0.259 0.000 1.143 158 L CA -0.535 54.475 54.840 0.284 0.000 0.809 158 L CB 0.470 42.622 42.059 0.155 0.000 1.124 158 L HN -0.014 nan 8.230 nan 0.000 0.456 159 W N 0.799 122.205 121.300 0.177 0.000 2.844 159 W HA 0.705 5.365 4.660 0.000 0.000 0.340 159 W C -0.412 176.231 176.519 0.207 0.000 1.093 159 W CA -0.297 57.160 57.345 0.185 0.000 1.212 159 W CB 1.937 31.490 29.460 0.155 0.000 1.422 159 W HN 0.441 nan 8.180 nan 0.000 0.515 160 A N 1.466 124.527 122.820 0.402 0.000 2.413 160 A HA 0.836 5.156 4.320 0.000 0.000 0.307 160 A C -1.552 176.289 177.584 0.428 0.000 1.087 160 A CA -0.766 51.481 52.037 0.350 0.000 0.750 160 A CB 1.224 20.377 19.000 0.254 0.000 1.296 160 A HN 0.372 nan 8.150 nan 0.000 0.423 161 V N 3.227 123.320 119.914 0.299 0.000 2.383 161 V HA 0.285 4.405 4.120 0.000 0.000 0.275 161 V C -0.163 176.106 176.094 0.292 0.000 1.036 161 V CA -0.216 62.265 62.300 0.302 0.000 0.889 161 V CB 0.550 32.486 31.823 0.188 0.000 0.985 161 V HN 0.862 nan 8.190 nan 0.000 0.459 162 H N 2.740 121.960 119.070 0.251 0.000 2.472 162 H HA 0.653 5.210 4.556 0.000 0.000 0.338 162 H C -0.193 175.308 175.328 0.288 0.000 1.133 162 H CA -0.344 55.882 56.048 0.297 0.000 1.216 162 H CB 2.153 32.148 29.762 0.388 0.000 1.497 162 H HN 0.634 nan 8.280 nan 0.000 0.500 163 S N 0.866 116.795 115.700 0.383 0.000 2.556 163 S HA 0.067 4.537 4.470 0.000 0.000 0.271 163 S C 0.245 174.927 174.600 0.136 0.000 1.135 163 S CA -0.964 57.380 58.200 0.241 0.000 0.858 163 S CB 0.985 64.262 63.200 0.128 0.000 1.114 163 S HN 0.919 nan 8.310 nan 0.000 0.468 164 N N 0.814 119.370 118.700 -0.240 0.000 2.322 164 N HA 0.245 4.985 4.740 0.000 0.000 0.194 164 N C 0.397 175.812 175.510 -0.158 0.000 1.126 164 N CA 0.099 52.848 53.050 -0.501 0.000 0.845 164 N CB 0.060 37.655 38.487 -1.487 0.000 0.976 164 N HN 0.690 nan 8.380 nan 0.000 0.475 192 Y N 1.329 121.608 120.300 -0.035 0.000 2.352 192 Y HA 0.797 5.347 4.550 0.000 0.000 0.326 192 Y C 0.663 176.621 175.900 0.097 0.000 1.166 192 Y CA -0.519 57.630 58.100 0.081 0.000 1.182 192 Y CB 1.852 40.471 38.460 0.266 0.000 1.216 192 Y HN 0.648 nan 8.280 nan 0.000 0.474 193 E N 1.267 121.631 120.200 0.273 0.000 2.275 193 E HA 0.493 4.843 4.350 0.000 0.000 0.270 193 E C -1.343 175.387 176.600 0.217 0.000 0.882 193 E CA -0.785 55.754 56.400 0.230 0.000 0.758 193 E CB 2.291 32.078 29.700 0.145 0.000 1.195 193 E HN 0.533 nan 8.360 nan 0.000 0.419 194 T N 1.883 116.569 114.554 0.220 0.000 2.912 194 T HA 0.280 4.630 4.350 0.000 0.000 0.299 194 T C -0.841 173.914 174.700 0.093 0.000 1.052 194 T CA -0.795 61.357 62.100 0.087 0.000 0.996 194 T CB 1.617 70.466 68.868 -0.031 0.000 1.070 194 T HN 0.312 nan 8.240 nan 0.000 0.465 195 E N 2.264 122.502 120.200 0.062 0.000 2.109 195 E HA 0.315 4.665 4.350 0.000 0.000 0.278 195 E C -0.577 176.136 176.600 0.189 0.000 0.954 195 E CA -0.735 55.822 56.400 0.262 0.000 0.779 195 E CB 0.809 30.714 29.700 0.342 0.000 1.093 195 E HN 0.501 nan 8.360 nan 0.000 0.401 196 H N 2.791 122.021 119.070 0.268 0.000 2.569 196 H HA 0.311 4.867 4.556 0.000 0.000 0.357 196 H C -2.258 172.769 175.328 -0.500 0.000 1.153 196 H CA -2.265 53.729 56.048 -0.091 0.000 1.193 196 H CB 1.710 31.365 29.762 -0.178 0.000 1.602 196 H HN 0.355 nan 8.280 nan 0.000 0.523 197 P HA -0.040 nan 4.420 nan 0.000 0.269 197 P C 0.985 178.063 177.300 -0.369 0.000 1.209 197 P CA -0.047 62.336 63.100 -1.195 0.000 0.776 197 P CB 1.442 32.537 31.700 -1.009 0.000 0.876 198 V N 2.402 122.182 119.914 -0.223 0.000 2.626 198 V HA -0.111 4.009 4.120 0.000 0.000 0.252 198 V C 1.186 177.254 176.094 -0.042 0.000 1.067 198 V CA 1.442 63.727 62.300 -0.026 0.000 1.081 198 V CB -0.123 31.721 31.823 0.036 0.000 0.686 198 V HN 0.339 nan 8.190 nan 0.000 0.468 199 V N 1.096 120.946 119.914 -0.108 0.000 2.384 199 V HA 0.424 4.544 4.120 0.000 0.000 0.287 199 V C 0.034 176.024 176.094 -0.173 0.000 1.020 199 V CA -0.684 61.531 62.300 -0.141 0.000 0.850 199 V CB 1.604 33.331 31.823 -0.159 0.000 0.987 199 V HN 0.369 nan 8.190 nan 0.000 0.436 200 R N 3.707 124.117 120.500 -0.149 0.000 2.393 200 R HA 0.676 5.016 4.340 0.000 0.000 0.310 200 R C -1.386 174.844 176.300 -0.117 0.000 0.968 200 R CA -0.529 55.503 56.100 -0.114 0.000 0.867 200 R CB 1.874 32.139 30.300 -0.059 0.000 1.124 200 R HN 0.515 nan 8.270 nan 0.000 0.450 201 V N 5.273 125.131 119.914 -0.093 0.000 2.368 201 V HA 0.086 4.206 4.120 0.000 0.000 0.266 201 V C 0.536 176.619 176.094 -0.017 0.000 1.045 201 V CA -0.546 61.717 62.300 -0.061 0.000 0.899 201 V CB 0.590 32.382 31.823 -0.051 0.000 1.006 201 V HN 0.713 nan 8.190 nan 0.000 0.470 202 H N 9.376 128.400 119.070 -0.076 0.000 3.070 202 H HA 0.049 4.605 4.556 0.000 0.000 0.313 202 H C -1.428 173.867 175.328 -0.056 0.000 0.997 202 H CA -1.116 54.897 56.048 -0.058 0.000 1.438 202 H CB 1.754 31.487 29.762 -0.048 0.000 1.455 202 H HN 0.413 nan 8.280 nan 0.000 0.575 203 P HA -0.115 nan 4.420 nan 0.000 0.226 203 P C 1.128 178.458 177.300 0.051 0.000 1.153 203 P CA 0.741 63.806 63.100 -0.059 0.000 0.777 203 P CB 0.595 32.206 31.700 -0.149 0.000 0.794 204 I N -0.054 120.671 120.570 0.258 0.000 2.899 204 I HA -0.026 4.144 4.170 0.000 0.000 0.257 204 I C 2.406 178.590 176.117 0.110 0.000 1.115 204 I CA 1.328 62.736 61.300 0.181 0.000 1.451 204 I CB -1.862 36.252 38.000 0.190 0.000 1.251 204 I HN 0.027 nan 8.210 nan 0.000 0.456 205 S N 0.701 116.454 115.700 0.089 0.000 2.470 205 S HA 0.141 4.611 4.470 0.000 0.000 0.225 205 S C 1.877 176.460 174.600 -0.029 0.000 1.006 205 S CA 0.739 58.884 58.200 -0.092 0.000 0.934 205 S CB -0.114 62.895 63.200 -0.319 0.000 0.778 205 S HN 0.599 nan 8.310 nan 0.000 0.517 206 G N 1.071 109.894 108.800 0.039 0.000 2.189 206 G HA2 -0.299 3.661 3.960 0.000 0.000 0.267 206 G HA3 -0.299 3.661 3.960 0.000 0.000 0.267 206 G C -0.155 174.741 174.900 -0.007 0.000 0.975 206 G CA 0.430 45.541 45.100 0.018 0.000 0.644 206 G HN 0.635 nan 8.290 nan 0.000 0.537 207 E N 0.669 120.853 120.200 -0.027 0.000 2.384 207 E HA 0.351 4.701 4.350 0.000 0.000 0.266 207 E C 0.827 177.390 176.600 -0.062 0.000 1.012 207 E CA -0.204 56.167 56.400 -0.048 0.000 0.901 207 E CB 0.476 30.129 29.700 -0.077 0.000 0.967 207 E HN 0.402 nan 8.360 nan 0.000 0.435 208 R N 1.161 121.565 120.500 -0.160 0.000 2.441 208 R HA 0.542 4.882 4.340 0.000 0.000 0.284 208 R C -0.634 175.482 176.300 -0.308 0.000 1.070 208 R CA -0.343 55.539 56.100 -0.363 0.000 1.047 208 R CB 1.258 31.059 30.300 -0.830 0.000 1.016 208 R HN 0.459 nan 8.270 nan 0.000 0.477 209 A N 3.141 125.820 122.820 -0.235 0.000 2.486 209 A HA 0.429 4.749 4.320 0.000 0.000 0.300 209 A C -0.715 176.837 177.584 -0.052 0.000 1.048 209 A CA -0.823 51.175 52.037 -0.065 0.000 0.696 209 A CB 1.102 20.122 19.000 0.034 0.000 1.278 209 A HN 0.597 nan 8.150 nan 0.000 0.405 210 L N 1.583 122.828 121.223 0.038 0.000 2.453 210 L HA 0.209 4.549 4.340 0.000 0.000 0.272 210 L C 0.370 177.267 176.870 0.045 0.000 1.182 210 L CA 0.325 55.194 54.840 0.049 0.000 0.858 210 L CB 0.504 42.597 42.059 0.056 0.000 1.120 210 L HN 0.703 nan 8.230 nan 0.000 0.474 211 Q N 4.982 124.814 119.800 0.054 0.000 2.508 211 Q HA 0.497 4.837 4.340 0.000 0.000 0.247 211 Q C -0.635 175.480 176.000 0.192 0.000 1.047 211 Q CA -0.153 55.699 55.803 0.082 0.000 0.783 211 Q CB 1.481 30.235 28.738 0.027 0.000 1.172 211 Q HN 0.639 nan 8.270 nan 0.000 0.515 212 L N -0.172 121.164 121.223 0.188 0.000 3.080 212 L HA 0.750 5.090 4.340 0.000 0.000 0.223 212 L C 0.494 177.536 176.870 0.286 0.000 1.949 212 L CA -0.604 54.380 54.840 0.239 0.000 2.355 212 L CB 0.393 42.501 42.059 0.082 0.000 2.276 212 L HN 0.687 nan 8.230 nan 0.000 0.601 213 G N -0.907 108.085 108.800 0.320 0.000 2.757 213 G HA2 -0.287 3.673 3.960 0.000 0.000 0.638 213 G HA3 -0.287 3.673 3.960 0.000 0.000 0.638 213 G C -0.023 175.080 174.900 0.338 0.000 1.344 213 G CA 0.578 45.879 45.100 0.334 0.000 0.855 213 G HN 0.896 nan 8.290 nan 0.000 0.537 214 H N -0.424 118.702 119.070 0.093 0.000 2.426 214 H HA -0.025 4.531 4.556 0.000 0.000 0.298 214 H C 2.240 177.447 175.328 -0.202 0.000 1.107 214 H CA 2.972 58.946 56.048 -0.122 0.000 1.298 214 H CB -0.188 29.364 29.762 -0.350 0.000 1.377 214 H HN 0.430 nan 8.280 nan 0.000 0.519 215 F N -0.227 119.777 119.950 0.089 0.000 2.661 215 F HA 0.085 4.612 4.527 0.000 0.000 0.298 215 F C 0.858 176.593 175.800 -0.108 0.000 1.137 215 F CA 0.079 58.107 58.000 0.046 0.000 1.454 215 F CB -0.189 39.021 39.000 0.351 0.000 1.103 215 F HN -0.091 nan 8.300 nan 0.000 0.577 216 V N 1.831 121.658 119.914 -0.145 0.000 2.485 216 V HA -0.084 4.036 4.120 0.000 0.000 0.287 216 V C 1.472 177.386 176.094 -0.301 0.000 1.022 216 V CA 0.197 62.278 62.300 -0.366 0.000 1.067 216 V CB 1.017 32.633 31.823 -0.345 0.000 0.967 216 V HN 0.241 nan 8.190 nan 0.000 0.479 217 K N 5.400 125.704 120.400 -0.160 0.000 2.128 217 K HA 0.116 4.436 4.320 0.000 0.000 0.202 217 K C 0.751 177.272 176.600 -0.132 0.000 1.050 217 K CA 0.667 56.880 56.287 -0.124 0.000 0.966 217 K CB 0.349 32.839 32.500 -0.018 0.000 0.759 217 K HN 0.832 nan 8.250 nan 0.000 0.454 218 R N -0.420 120.039 120.500 -0.069 0.000 2.709 218 R HA 0.244 4.584 4.340 0.000 0.000 0.270 218 R C -1.259 175.084 176.300 0.071 0.000 1.038 218 R CA -0.837 55.253 56.100 -0.017 0.000 0.872 218 R CB 0.428 30.745 30.300 0.028 0.000 1.259 218 R HN -0.173 nan 8.270 nan 0.000 0.473 219 I N 2.041 122.682 120.570 0.118 0.000 2.325 219 I HA 0.236 4.406 4.170 0.000 0.000 0.291 219 I C 0.531 176.825 176.117 0.295 0.000 1.019 219 I CA -0.512 60.904 61.300 0.194 0.000 1.302 219 I CB 1.121 39.189 38.000 0.113 0.000 1.401 219 I HN 0.558 nan 8.210 nan 0.000 0.485 220 K N 3.911 124.499 120.400 0.314 0.000 2.451 220 K HA 0.232 4.552 4.320 0.000 0.000 0.280 220 K C 0.970 177.754 176.600 0.306 0.000 1.020 220 K CA 0.828 57.279 56.287 0.274 0.000 1.008 220 K CB 0.506 33.161 32.500 0.259 0.000 0.917 220 K HN 0.980 nan 8.250 nan 0.000 0.478 221 G N 2.441 111.326 108.800 0.141 0.000 2.159 221 G HA2 -0.244 3.716 3.960 0.000 0.000 0.227 221 G HA3 -0.244 3.716 3.960 0.000 0.000 0.227 221 G C -0.822 173.855 174.900 -0.372 0.000 0.986 221 G CA -0.235 44.812 45.100 -0.087 0.000 0.651 221 G HN 0.536 nan 8.290 nan 0.000 0.523 222 Y N 0.866 121.207 120.300 0.069 0.000 2.536 222 Y HA 0.657 5.207 4.550 0.000 0.000 0.347 222 Y C 0.931 176.865 175.900 0.055 0.000 1.000 222 Y CA -0.478 57.662 58.100 0.067 0.000 1.051 222 Y CB 1.708 40.218 38.460 0.084 0.000 1.259 222 Y HN 0.415 nan 8.280 nan 0.000 0.468 223 S N 1.045 116.852 115.700 0.177 0.000 2.580 223 S HA 0.023 4.493 4.470 0.000 0.000 0.266 223 S C 1.110 175.790 174.600 0.135 0.000 1.354 223 S CA -0.494 57.780 58.200 0.123 0.000 1.008 223 S CB 0.498 63.760 63.200 0.102 0.000 0.898 223 S HN 0.792 nan 8.310 nan 0.000 0.555 224 L N 1.812 123.085 121.223 0.083 0.000 1.990 224 L HA -0.088 4.252 4.340 0.000 0.000 0.213 224 L C 2.748 179.649 176.870 0.051 0.000 1.072 224 L CA 2.544 57.416 54.840 0.053 0.000 0.755 224 L CB -1.285 40.789 42.059 0.026 0.000 0.889 224 L HN 0.965 nan 8.230 nan 0.000 0.432 225 A N -0.958 121.903 122.820 0.068 0.000 1.877 225 A HA -0.243 4.077 4.320 0.000 0.000 0.216 225 A C 1.985 179.662 177.584 0.154 0.000 1.186 225 A CA 2.008 54.092 52.037 0.078 0.000 0.620 225 A CB -0.881 18.191 19.000 0.119 0.000 0.822 225 A HN 0.536 nan 8.150 nan 0.000 0.443 226 D N -0.708 119.811 120.400 0.198 0.000 2.117 226 D HA -0.101 4.539 4.640 0.000 0.000 0.197 226 D C 2.266 178.656 176.300 0.150 0.000 0.987 226 D CA 1.508 55.646 54.000 0.230 0.000 0.829 226 D CB -0.405 40.572 40.800 0.295 0.000 0.961 226 D HN 0.390 nan 8.370 nan 0.000 0.460 227 S N -0.042 115.738 115.700 0.134 0.000 2.359 227 S HA -0.223 4.247 4.470 0.000 0.000 0.224 227 S C 1.875 176.520 174.600 0.074 0.000 1.035 227 S CA 1.370 59.621 58.200 0.085 0.000 1.018 227 S CB -0.108 63.149 63.200 0.096 0.000 0.876 227 S HN 0.236 nan 8.310 nan 0.000 0.448 228 Q N -0.547 119.268 119.800 0.025 0.000 2.084 228 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 228 Q C 2.210 178.209 176.000 -0.001 0.000 0.978 228 Q CA 1.743 57.531 55.803 -0.024 0.000 0.844 228 Q CB -0.288 28.363 28.738 -0.145 0.000 0.898 228 Q HN 0.676 nan 8.270 nan 0.000 0.426 229 H N 0.167 119.283 119.070 0.078 0.000 2.357 229 H HA -0.059 4.497 4.556 0.000 0.000 0.301 229 H C 2.202 177.558 175.328 0.046 0.000 1.082 229 H CA 1.115 57.198 56.048 0.058 0.000 1.342 229 H CB -0.079 29.706 29.762 0.038 0.000 1.389 229 H HN 0.224 nan 8.280 nan 0.000 0.511 230 L N -0.398 120.913 121.223 0.147 0.000 2.056 230 L HA -0.171 4.169 4.340 0.000 0.000 0.207 230 L C 2.544 179.456 176.870 0.069 0.000 1.078 230 L CA 0.952 55.822 54.840 0.050 0.000 0.749 230 L CB -0.521 41.493 42.059 -0.074 0.000 0.901 230 L HN 0.102 nan 8.230 nan 0.000 0.433 231 F N 1.035 120.972 119.950 -0.022 0.000 2.095 231 F HA -0.267 4.260 4.527 0.000 0.000 0.298 231 F C 2.467 178.263 175.800 -0.006 0.000 1.104 231 F CA 1.449 59.438 58.000 -0.018 0.000 1.232 231 F CB -0.291 38.692 39.000 -0.028 0.000 0.987 231 F HN -0.001 nan 8.300 nan 0.000 0.475 232 A N -0.297 122.592 122.820 0.115 0.000 1.940 232 A HA -0.130 4.190 4.320 0.000 0.000 0.219 232 A C 2.317 179.859 177.584 -0.070 0.000 1.176 232 A CA 1.920 53.964 52.037 0.012 0.000 0.631 232 A CB -1.377 17.677 19.000 0.089 0.000 0.814 232 A HN 0.306 nan 8.150 nan 0.000 0.446 233 V N 0.003 119.909 119.914 -0.013 0.000 2.270 233 V HA -0.245 3.875 4.120 0.000 0.000 0.245 233 V C 2.580 178.687 176.094 0.022 0.000 1.043 233 V CA 2.060 64.371 62.300 0.018 0.000 1.014 233 V CB -0.685 31.166 31.823 0.047 0.000 0.645 233 V HN 0.579 nan 8.190 nan 0.000 0.447 234 L N -0.573 120.605 121.223 -0.074 0.000 2.044 234 L HA -0.170 4.170 4.340 0.000 0.000 0.205 234 L C 2.607 179.366 176.870 -0.185 0.000 1.075 234 L CA 1.576 56.365 54.840 -0.086 0.000 0.747 234 L CB -0.653 41.340 42.059 -0.109 0.000 0.903 234 L HN 0.338 nan 8.230 nan 0.000 0.435 235 Q N 0.725 120.257 119.800 -0.448 0.000 2.226 235 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 235 Q C 2.036 177.822 176.000 -0.357 0.000 0.975 235 Q CA 1.777 57.257 55.803 -0.539 0.000 0.866 235 Q CB -0.430 27.669 28.738 -1.065 0.000 0.915 235 Q HN 0.400 nan 8.270 nan 0.000 0.440 236 G N -0.870 107.768 108.800 -0.270 0.000 2.422 236 G HA2 -0.230 3.731 3.960 0.000 0.000 0.218 236 G HA3 -0.230 3.731 3.960 0.000 0.000 0.218 236 G C 1.210 175.929 174.900 -0.302 0.000 1.140 236 G CA 0.707 45.653 45.100 -0.255 0.000 0.775 236 G HN 0.439 nan 8.290 nan 0.000 0.545 237 H N -0.151 118.808 119.070 -0.186 0.000 2.428 237 H HA 0.014 4.570 4.556 0.000 0.000 0.296 237 H C 2.765 177.986 175.328 -0.178 0.000 1.062 237 H CA 1.075 57.031 56.048 -0.154 0.000 1.350 237 H CB 0.060 29.748 29.762 -0.123 0.000 1.403 237 H HN 0.197 nan 8.280 nan 0.000 0.533 238 V N 0.895 120.730 119.914 -0.131 0.000 2.261 238 V HA -0.213 3.907 4.120 0.000 0.000 0.246 238 V C 2.525 178.391 176.094 -0.381 0.000 1.047 238 V CA 2.380 64.547 62.300 -0.222 0.000 1.015 238 V CB -0.693 30.968 31.823 -0.270 0.000 0.642 238 V HN 0.578 nan 8.190 nan 0.000 0.446 239 T N -2.193 112.048 114.554 -0.521 0.000 3.107 239 T HA 0.083 4.433 4.350 0.000 0.000 0.249 239 T C 0.882 175.380 174.700 -0.337 0.000 1.096 239 T CA -0.277 61.411 62.100 -0.686 0.000 1.012 239 T CB -0.282 68.023 68.868 -0.939 0.000 0.977 239 T HN 0.329 nan 8.240 nan 0.000 0.527 240 R N 0.917 121.270 120.500 -0.245 0.000 2.537 240 R HA 0.157 4.497 4.340 0.000 0.000 0.281 240 R C 1.184 177.427 176.300 -0.095 0.000 0.988 240 R CA -0.159 55.844 56.100 -0.160 0.000 1.077 240 R CB 0.158 30.364 30.300 -0.155 0.000 0.932 240 R HN 0.327 nan 8.270 nan 0.000 0.409 241 L N 3.369 124.558 121.223 -0.056 0.000 2.079 241 L HA -0.225 4.115 4.340 0.000 0.000 0.210 241 L C 1.748 178.623 176.870 0.008 0.000 1.081 241 L CA 1.498 56.332 54.840 -0.010 0.000 0.752 241 L CB -0.203 41.853 42.059 -0.004 0.000 0.896 241 L HN 0.717 nan 8.230 nan 0.000 0.433 242 E N -0.160 120.038 120.200 -0.004 0.000 2.267 242 E HA -0.162 4.188 4.350 0.000 0.000 0.197 242 E C 1.278 177.893 176.600 0.026 0.000 0.998 242 E CA 0.702 57.109 56.400 0.012 0.000 0.830 242 E CB -0.121 29.582 29.700 0.004 0.000 0.751 242 E HN 0.366 nan 8.360 nan 0.000 0.491 243 N N 0.034 118.742 118.700 0.013 0.000 2.268 243 N HA 0.022 4.762 4.740 0.000 0.000 0.204 243 N C -0.429 175.120 175.510 0.066 0.000 1.124 243 N CA 0.383 53.450 53.050 0.027 0.000 0.838 243 N CB 0.654 39.137 38.487 -0.008 0.000 0.994 243 N HN 0.178 nan 8.380 nan 0.000 0.489 244 T N -3.207 111.404 114.554 0.095 0.000 2.916 244 T HA 0.647 4.997 4.350 0.000 0.000 0.292 244 T C -0.491 174.336 174.700 0.213 0.000 1.055 244 T CA -0.842 61.370 62.100 0.187 0.000 1.009 244 T CB 2.438 71.434 68.868 0.214 0.000 1.118 244 T HN -0.214 nan 8.240 nan 0.000 0.497 245 V N 0.769 120.869 119.914 0.311 0.000 2.789 245 V HA 0.789 4.909 4.120 0.000 0.000 0.311 245 V C -0.997 175.330 176.094 0.388 0.000 1.073 245 V CA -1.098 61.388 62.300 0.309 0.000 0.921 245 V CB 2.044 34.077 31.823 0.349 0.000 1.009 245 V HN 1.132 nan 8.190 nan 0.000 0.426 246 R N 5.980 126.639 120.500 0.265 0.000 2.494 246 R HA 0.429 4.769 4.340 0.000 0.000 0.305 246 R C -1.579 174.835 176.300 0.189 0.000 0.959 246 R CA -0.640 55.595 56.100 0.224 0.000 0.864 246 R CB 1.327 31.685 30.300 0.096 0.000 1.159 246 R HN 0.828 nan 8.270 nan 0.000 0.446 247 W N 6.525 127.811 121.300 -0.023 0.000 2.475 247 W HA 0.367 5.027 4.660 0.000 0.000 0.317 247 W C -1.030 175.314 176.519 -0.292 0.000 1.046 247 W CA -1.049 56.099 57.345 -0.329 0.000 1.215 247 W CB 1.404 30.536 29.460 -0.547 0.000 1.335 247 W HN 0.529 nan 8.180 nan 0.000 0.471 248 R N 5.336 125.359 120.500 -0.795 0.000 2.216 248 R HA 0.168 4.508 4.340 0.000 0.000 0.332 248 R C -0.910 175.027 176.300 -0.604 0.000 1.056 248 R CA -0.333 55.459 56.100 -0.513 0.000 0.901 248 R CB 0.435 30.498 30.300 -0.394 0.000 1.039 248 R HN 0.400 nan 8.270 nan 0.000 0.456 249 W N 3.186 124.420 121.300 -0.109 0.000 2.218 249 W HA 0.206 4.866 4.660 0.000 0.000 0.326 249 W C 0.187 176.713 176.519 0.012 0.000 1.276 249 W CA -0.139 57.264 57.345 0.098 0.000 1.210 249 W CB 0.774 30.349 29.460 0.192 0.000 1.143 249 W HN 0.424 nan 8.180 nan 0.000 0.563 250 E N 1.557 121.954 120.200 0.329 0.000 2.227 250 E HA 0.560 4.910 4.350 0.000 0.000 0.268 250 E C -0.462 176.299 176.600 0.268 0.000 0.907 250 E CA -1.160 55.367 56.400 0.213 0.000 0.786 250 E CB 1.691 31.461 29.700 0.116 0.000 1.191 250 E HN 0.488 nan 8.360 nan 0.000 0.411 251 A N 1.325 124.248 122.820 0.171 0.000 2.584 251 A HA 0.320 4.640 4.320 0.000 0.000 0.239 251 A C 1.255 178.937 177.584 0.164 0.000 1.043 251 A CA 1.203 53.326 52.037 0.145 0.000 0.756 251 A CB -0.656 18.393 19.000 0.083 0.000 0.963 251 A HN 0.917 nan 8.150 nan 0.000 0.511 252 G N 1.959 110.863 108.800 0.173 0.000 2.195 252 G HA2 -0.198 3.762 3.960 0.000 0.000 0.246 252 G HA3 -0.198 3.762 3.960 0.000 0.000 0.246 252 G C -0.033 175.012 174.900 0.241 0.000 0.984 252 G CA 0.346 45.546 45.100 0.167 0.000 0.633 252 G HN 0.871 nan 8.290 nan 0.000 0.525 253 D N 0.356 120.980 120.400 0.374 0.000 2.389 253 D HA 0.500 5.140 4.640 0.000 0.000 0.247 253 D C 0.353 176.966 176.300 0.521 0.000 1.128 253 D CA 0.275 54.568 54.000 0.488 0.000 0.884 253 D CB 1.737 42.978 40.800 0.735 0.000 1.194 253 D HN 0.212 nan 8.370 nan 0.000 0.441 254 V N 1.407 121.559 119.914 0.397 0.000 2.540 254 V HA 0.718 4.838 4.120 0.000 0.000 0.302 254 V C -0.021 176.259 176.094 0.309 0.000 1.035 254 V CA -0.878 61.650 62.300 0.381 0.000 0.873 254 V CB 1.742 33.674 31.823 0.182 0.000 0.992 254 V HN 0.666 nan 8.190 nan 0.000 0.428 255 A N 5.748 128.786 122.820 0.363 0.000 2.350 255 A HA 0.955 5.275 4.320 0.000 0.000 0.324 255 A C -0.888 176.763 177.584 0.111 0.000 1.118 255 A CA -0.595 51.469 52.037 0.044 0.000 0.783 255 A CB 1.053 20.121 19.000 0.113 0.000 1.236 255 A HN 0.754 nan 8.150 nan 0.000 0.457 256 I N 1.404 121.909 120.570 -0.108 0.000 2.466 256 I HA 0.497 4.667 4.170 0.000 0.000 0.289 256 I C -1.007 175.032 176.117 -0.129 0.000 1.026 256 I CA -0.360 60.887 61.300 -0.087 0.000 1.078 256 I CB 1.651 39.662 38.000 0.018 0.000 1.249 256 I HN 0.939 nan 8.210 nan 0.000 0.429 257 W N 4.499 125.689 121.300 -0.183 0.000 2.864 257 W HA 0.575 5.235 4.660 0.000 0.000 0.343 257 W C -0.940 175.563 176.519 -0.026 0.000 1.109 257 W CA -0.962 56.264 57.345 -0.198 0.000 1.192 257 W CB 0.598 29.952 29.460 -0.177 0.000 1.426 257 W HN 0.298 nan 8.180 nan 0.000 0.529 258 D N 2.183 122.714 120.400 0.218 0.000 2.393 258 D HA 0.017 4.657 4.640 0.000 0.000 0.232 258 D C 0.511 177.023 176.300 0.353 0.000 1.192 258 D CA 0.137 54.251 54.000 0.190 0.000 0.882 258 D CB 0.513 41.420 40.800 0.178 0.000 1.038 258 D HN 0.634 nan 8.370 nan 0.000 0.499 259 N N 3.074 121.975 118.700 0.335 0.000 2.512 259 N HA -0.057 4.683 4.740 0.000 0.000 0.183 259 N C 1.289 177.036 175.510 0.395 0.000 1.073 259 N CA 0.674 54.014 53.050 0.483 0.000 0.911 259 N CB 0.211 38.956 38.487 0.429 0.000 0.964 259 N HN 0.321 nan 8.380 nan 0.000 0.447 260 R N -0.893 119.772 120.500 0.275 0.000 2.236 260 R HA 0.150 4.490 4.340 0.000 0.000 0.208 260 R C 0.521 176.963 176.300 0.236 0.000 1.036 260 R CA 1.083 57.310 56.100 0.212 0.000 1.001 260 R CB 0.247 30.522 30.300 -0.043 0.000 0.896 260 R HN 0.138 nan 8.270 nan 0.000 0.464 261 A N 0.836 123.815 122.820 0.265 0.000 2.568 261 A HA 0.186 4.507 4.320 0.000 0.000 0.287 261 A C -0.097 177.613 177.584 0.210 0.000 0.967 261 A CA -0.369 51.797 52.037 0.215 0.000 1.004 261 A CB 0.404 19.523 19.000 0.198 0.000 1.233 261 A HN 0.200 nan 8.150 nan 0.000 0.513 262 T N -3.410 111.303 114.554 0.264 0.000 2.816 262 T HA 0.725 5.075 4.350 0.000 0.000 0.299 262 T C -0.843 174.017 174.700 0.266 0.000 1.230 262 T CA -0.632 61.641 62.100 0.288 0.000 1.007 262 T CB 1.603 70.721 68.868 0.417 0.000 1.289 262 T HN 0.215 nan 8.240 nan 0.000 0.508 263 Q N 0.094 120.046 119.800 0.253 0.000 2.496 263 Q HA 0.586 4.927 4.340 0.000 0.000 0.286 263 Q C -0.964 175.180 176.000 0.240 0.000 1.103 263 Q CA -1.152 54.763 55.803 0.187 0.000 0.813 263 Q CB 2.131 30.993 28.738 0.206 0.000 1.444 263 Q HN 0.926 nan 8.270 nan 0.000 0.443 264 H N -1.154 117.836 119.070 -0.133 0.000 2.990 264 H HA 0.523 5.079 4.556 0.000 0.000 0.343 264 H C -1.921 173.056 175.328 -0.585 0.000 1.270 264 H CA -0.750 54.987 56.048 -0.519 0.000 1.118 264 H CB 1.501 30.507 29.762 -1.259 0.000 1.861 264 H HN 0.726 nan 8.280 nan 0.000 0.544 265 Y N 0.833 120.606 120.300 -0.878 0.000 2.362 265 Y HA 0.549 5.099 4.550 0.000 0.000 0.326 265 Y C -1.525 174.061 175.900 -0.523 0.000 1.083 265 Y CA -0.524 57.062 58.100 -0.857 0.000 1.073 265 Y CB 1.701 39.162 38.460 -1.666 0.000 1.211 265 Y HN 1.016 nan 8.280 nan 0.000 0.433 266 A N 5.664 128.296 122.820 -0.313 0.000 2.302 266 A HA 0.594 4.914 4.320 0.000 0.000 0.295 266 A C -0.933 176.626 177.584 -0.042 0.000 1.235 266 A CA -0.545 51.425 52.037 -0.113 0.000 0.876 266 A CB -0.041 18.919 19.000 -0.068 0.000 1.133 266 A HN 0.573 nan 8.150 nan 0.000 0.533 267 V N 3.286 123.296 119.914 0.160 0.000 2.479 267 V HA 0.049 4.169 4.120 0.000 0.000 0.281 267 V C 0.401 176.624 176.094 0.216 0.000 1.031 267 V CA 0.129 62.572 62.300 0.238 0.000 1.038 267 V CB 0.976 32.917 31.823 0.196 0.000 0.981 267 V HN 0.878 nan 8.190 nan 0.000 0.478 268 D N 4.077 124.536 120.400 0.100 0.000 2.781 268 D HA 0.149 4.790 4.640 0.000 0.000 0.254 268 D C 0.431 176.664 176.300 -0.112 0.000 1.213 268 D CA -0.448 53.521 54.000 -0.051 0.000 0.994 268 D CB 0.280 40.993 40.800 -0.145 0.000 1.019 268 D HN 0.724 nan 8.370 nan 0.000 0.514 269 D N -0.005 120.399 120.400 0.006 0.000 2.535 269 D HA -0.038 4.602 4.640 0.000 0.000 0.229 269 D C 0.605 176.923 176.300 0.031 0.000 1.238 269 D CA -0.292 53.713 54.000 0.008 0.000 0.824 269 D CB -0.970 39.875 40.800 0.075 0.000 1.045 269 D HN 0.507 nan 8.370 nan 0.000 0.500 270 Y N -1.731 118.572 120.300 0.006 0.000 2.467 270 Y HA 0.552 5.102 4.550 0.000 0.000 0.250 270 Y C 1.395 177.296 175.900 0.000 0.000 1.155 270 Y CA -0.556 57.548 58.100 0.007 0.000 1.249 270 Y CB 0.216 38.682 38.460 0.012 0.000 1.146 270 Y HN 0.054 nan 8.280 nan 0.000 0.524 271 G N 1.798 110.435 108.800 -0.272 0.000 2.561 271 G HA2 -0.426 3.535 3.960 0.000 0.000 0.289 271 G HA3 -0.426 3.535 3.960 0.000 0.000 0.289 271 G C 0.948 175.790 174.900 -0.096 0.000 1.169 271 G CA 1.269 46.278 45.100 -0.151 0.000 0.980 271 G HN 0.873 nan 8.290 nan 0.000 0.550 272 T N -0.878 113.675 114.554 -0.001 0.000 3.086 272 T HA 0.388 4.738 4.350 0.000 0.000 0.250 272 T C 0.942 175.699 174.700 0.096 0.000 1.074 272 T CA 1.105 63.227 62.100 0.036 0.000 0.988 272 T CB 0.079 68.957 68.868 0.017 0.000 0.988 272 T HN 0.736 nan 8.240 nan 0.000 0.530 273 Q N 2.922 122.810 119.800 0.146 0.000 2.269 273 Q HA 0.163 4.503 4.340 0.000 0.000 0.300 273 Q C -2.438 173.664 176.000 0.170 0.000 1.070 273 Q CA -1.232 54.660 55.803 0.149 0.000 0.957 273 Q CB -0.023 28.810 28.738 0.158 0.000 1.131 273 Q HN 0.299 nan 8.270 nan 0.000 0.377 274 P HA 0.051 nan 4.420 nan 0.000 0.268 274 P C -0.948 176.339 177.300 -0.021 0.000 1.205 274 P CA 0.061 63.191 63.100 0.050 0.000 0.771 274 P CB 0.603 32.317 31.700 0.024 0.000 0.858 275 R N 3.223 123.693 120.500 -0.050 0.000 2.510 275 R HA 0.555 4.895 4.340 0.000 0.000 0.294 275 R C -1.551 174.677 176.300 -0.120 0.000 1.056 275 R CA -0.447 55.544 56.100 -0.181 0.000 0.918 275 R CB 0.759 30.797 30.300 -0.438 0.000 1.187 275 R HN 0.439 nan 8.270 nan 0.000 0.437 276 I N 5.781 126.277 120.570 -0.123 0.000 2.499 276 I HA 0.386 4.556 4.170 0.000 0.000 0.288 276 I C -0.429 175.613 176.117 -0.125 0.000 1.048 276 I CA -1.101 60.146 61.300 -0.089 0.000 1.062 276 I CB 2.117 40.091 38.000 -0.044 0.000 1.238 276 I HN 0.375 nan 8.210 nan 0.000 0.426 277 V N 2.945 122.787 119.914 -0.120 0.000 2.914 277 V HA 0.698 4.818 4.120 0.000 0.000 0.314 277 V C -0.674 175.393 176.094 -0.046 0.000 1.084 277 V CA -0.866 61.351 62.300 -0.138 0.000 0.963 277 V CB 2.215 33.889 31.823 -0.247 0.000 1.025 277 V HN 0.724 nan 8.190 nan 0.000 0.432 278 R N 1.673 122.165 120.500 -0.014 0.000 2.561 278 R HA 0.687 5.027 4.340 0.000 0.000 0.297 278 R C -0.785 175.550 176.300 0.058 0.000 0.969 278 R CA -0.700 55.417 56.100 0.028 0.000 0.879 278 R CB 2.568 32.886 30.300 0.030 0.000 1.178 278 R HN 0.866 nan 8.270 nan 0.000 0.445 279 R N 2.503 123.044 120.500 0.068 0.000 2.534 279 R HA 0.481 4.821 4.340 0.000 0.000 0.301 279 R C -1.352 174.983 176.300 0.057 0.000 0.961 279 R CA -0.602 55.543 56.100 0.076 0.000 0.871 279 R CB 1.772 32.138 30.300 0.108 0.000 1.170 279 R HN 0.328 nan 8.270 nan 0.000 0.446 280 V N 3.130 123.059 119.914 0.025 0.000 2.459 280 V HA 0.385 4.505 4.120 0.000 0.000 0.295 280 V C -0.137 175.912 176.094 -0.074 0.000 1.029 280 V CA -0.578 61.721 62.300 -0.001 0.000 0.874 280 V CB 1.947 33.765 31.823 -0.007 0.000 0.985 280 V HN 0.795 nan 8.190 nan 0.000 0.438 281 T N 6.250 120.766 114.554 -0.064 0.000 2.824 281 T HA 0.652 5.002 4.350 0.000 0.000 0.280 281 T C -0.365 174.252 174.700 -0.139 0.000 0.995 281 T CA -0.312 61.728 62.100 -0.100 0.000 1.009 281 T CB 0.958 69.810 68.868 -0.027 0.000 0.955 281 T HN 0.357 nan 8.240 nan 0.000 0.452 282 L N 2.428 123.551 121.223 -0.167 0.000 2.295 282 L HA 0.638 4.978 4.340 0.000 0.000 0.285 282 L C 0.782 177.564 176.870 -0.146 0.000 1.035 282 L CA -1.268 53.464 54.840 -0.180 0.000 0.806 282 L CB 1.165 43.103 42.059 -0.200 0.000 1.214 282 L HN 0.686 nan 8.230 nan 0.000 0.426 283 A N 2.304 125.035 122.820 -0.148 0.000 2.540 283 A HA 0.475 4.795 4.320 0.000 0.000 0.239 283 A C 0.551 178.052 177.584 -0.139 0.000 1.061 283 A CA 0.533 52.493 52.037 -0.128 0.000 0.758 283 A CB -0.022 18.905 19.000 -0.121 0.000 0.991 283 A HN 0.844 nan 8.150 nan 0.000 0.502 284 G N 1.417 110.126 108.800 -0.153 0.000 2.667 284 G HA2 0.597 4.558 3.960 0.000 0.000 0.310 284 G HA3 0.597 4.558 3.960 0.000 0.000 0.310 284 G C -0.724 174.047 174.900 -0.216 0.000 1.259 284 G CA -0.644 44.333 45.100 -0.206 0.000 1.019 284 G HN 0.728 nan 8.290 nan 0.000 0.496 285 E N -1.148 118.900 120.200 -0.253 0.000 2.254 285 E HA 0.469 4.819 4.350 0.000 0.000 0.261 285 E C -0.219 176.237 176.600 -0.239 0.000 1.051 285 E CA -0.717 55.559 56.400 -0.207 0.000 0.902 285 E CB 1.491 31.080 29.700 -0.184 0.000 1.168 285 E HN 0.192 nan 8.360 nan 0.000 0.423 286 V N 2.975 122.799 119.914 -0.150 0.000 2.521 286 V HA 0.135 4.255 4.120 0.000 0.000 0.286 286 V C -2.054 173.973 176.094 -0.112 0.000 1.034 286 V CA -1.333 60.904 62.300 -0.106 0.000 1.045 286 V CB 0.168 31.967 31.823 -0.039 0.000 0.974 286 V HN 0.559 nan 8.190 nan 0.000 0.480 287 P HA 0.120 nan 4.420 nan 0.000 0.266 287 P C -0.739 176.541 177.300 -0.033 0.000 1.195 287 P CA 0.085 63.138 63.100 -0.079 0.000 0.768 287 P CB 0.457 32.166 31.700 0.016 0.000 0.838 288 V N 3.280 123.163 119.914 -0.051 0.000 2.417 288 V HA 0.552 4.672 4.120 0.000 0.000 0.291 288 V C 0.954 177.025 176.094 -0.039 0.000 1.024 288 V CA -0.453 61.836 62.300 -0.019 0.000 0.861 288 V CB 1.365 33.176 31.823 -0.019 0.000 0.985 288 V HN 0.726 nan 8.190 nan 0.000 0.436 289 G N 2.498 111.288 108.800 -0.018 0.000 2.616 289 G HA2 0.374 4.334 3.960 0.000 0.000 0.268 289 G HA3 0.374 4.334 3.960 0.000 0.000 0.268 289 G C 1.060 175.959 174.900 -0.002 0.000 1.213 289 G CA -0.327 44.745 45.100 -0.047 0.000 0.926 289 G HN 0.500 nan 8.290 nan 0.000 0.523 290 V N 0.780 120.690 119.914 -0.008 0.000 2.469 290 V HA -0.133 3.987 4.120 0.000 0.000 0.251 290 V C 2.238 178.359 176.094 0.046 0.000 1.064 290 V CA 2.352 64.656 62.300 0.007 0.000 1.066 290 V CB -0.466 31.364 31.823 0.012 0.000 0.667 290 V HN 0.862 nan 8.190 nan 0.000 0.461 291 D N -0.566 119.884 120.400 0.084 0.000 2.325 291 D HA 0.201 4.841 4.640 0.000 0.000 0.225 291 D C 1.525 177.877 176.300 0.087 0.000 1.096 291 D CA 0.767 54.822 54.000 0.092 0.000 0.844 291 D CB 0.097 40.971 40.800 0.123 0.000 0.925 291 D HN 0.426 nan 8.370 nan 0.000 0.513 292 G N -0.100 108.747 108.800 0.078 0.000 2.179 292 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 292 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 292 G C 0.172 175.131 174.900 0.097 0.000 0.977 292 G CA 0.062 45.202 45.100 0.067 0.000 0.641 292 G HN 0.468 nan 8.290 nan 0.000 0.533 293 Q N -0.417 119.480 119.800 0.162 0.000 2.394 293 Q HA 0.626 4.966 4.340 0.000 0.000 0.248 293 Q C 0.455 176.613 176.000 0.263 0.000 0.992 293 Q CA 0.039 55.984 55.803 0.235 0.000 0.888 293 Q CB 0.764 29.731 28.738 0.383 0.000 1.257 293 Q HN 0.465 nan 8.270 nan 0.000 0.462 294 L N 0.714 122.097 121.223 0.267 0.000 2.334 294 L HA 0.390 4.730 4.340 0.000 0.000 0.273 294 L C 0.049 177.120 176.870 0.335 0.000 1.013 294 L CA -0.793 54.173 54.840 0.210 0.000 0.816 294 L CB 1.899 44.025 42.059 0.111 0.000 1.278 294 L HN 0.597 nan 8.230 nan 0.000 0.431 295 S N 1.657 117.487 115.700 0.217 0.000 2.576 295 S HA 0.350 4.820 4.470 0.000 0.000 0.272 295 S C -0.191 174.484 174.600 0.125 0.000 1.352 295 S CA -0.424 57.889 58.200 0.188 0.000 1.021 295 S CB 0.418 63.615 63.200 -0.005 0.000 0.887 295 S HN 0.676 nan 8.310 nan 0.000 0.542 296 R N -0.362 120.188 120.500 0.085 0.000 2.566 296 R HA 0.409 4.750 4.340 0.000 0.000 0.271 296 R C -1.582 174.732 176.300 0.024 0.000 1.071 296 R CA -0.703 55.424 56.100 0.046 0.000 0.915 296 R CB 0.479 30.810 30.300 0.052 0.000 1.228 296 R HN 0.432 nan 8.270 nan 0.000 0.449 297 T N 2.166 116.742 114.554 0.036 0.000 2.901 297 T HA 0.129 4.479 4.350 0.000 0.000 0.301 297 T C 1.090 175.829 174.700 0.066 0.000 1.012 297 T CA 0.385 62.529 62.100 0.073 0.000 1.135 297 T CB 1.192 70.131 68.868 0.118 0.000 0.936 297 T HN 0.741 nan 8.240 nan 0.000 0.539 298 T N -1.190 113.409 114.554 0.075 0.000 2.975 298 T HA 0.447 4.797 4.350 0.000 0.000 0.257 298 T C 0.738 175.464 174.700 0.043 0.000 1.003 298 T CA -0.319 61.813 62.100 0.053 0.000 0.932 298 T CB 0.189 69.090 68.868 0.054 0.000 1.087 298 T HN 0.733 nan 8.240 nan 0.000 0.512 299 R N 0.620 121.152 120.500 0.053 0.000 2.698 299 R HA 0.860 5.200 4.340 0.000 0.000 0.275 299 R C 0.170 176.454 176.300 -0.027 0.000 1.001 299 R CA -0.273 55.837 56.100 0.016 0.000 0.896 299 R CB -0.199 30.112 30.300 0.018 0.000 1.218 299 R HN 0.829 nan 8.270 nan 0.000 0.462 300 K N 0.000 120.351 120.400 -0.082 0.000 2.780 300 K HA 0.000 4.320 4.320 0.000 0.000 0.191 300 K CA 0.000 56.183 56.287 -0.173 0.000 0.838 300 K CB 0.000 32.385 32.500 -0.191 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543