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 1oij_1_B DATA FIRST_RESID 13 DATA SEQUENCE LELDVHPVAG RIGAEIRGVK LSPDLDAATV EAIQAALVRH KVIFFRGQTH DATA SEQUENCE LDDQSQEGFA KLLGEPVAXX XXPVVDGTRY LLQLDGXXXX 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 0.000 176.878 176.870 0.013 0.000 1.165 13 L CA 0.000 54.847 54.840 0.012 0.000 0.813 13 L CB 0.000 42.070 42.059 0.018 0.000 0.961 14 E N 4.886 125.093 120.200 0.012 0.000 2.155 14 E HA 0.570 4.920 4.350 -0.000 0.000 0.264 14 E C -0.941 175.666 176.600 0.012 0.000 0.886 14 E CA -0.616 55.788 56.400 0.008 0.000 0.752 14 E CB 1.466 31.166 29.700 -0.000 0.000 1.133 14 E HN 0.556 nan 8.360 nan 0.000 0.414 15 L N 1.827 123.059 121.223 0.016 0.000 2.453 15 L HA 0.173 4.513 4.340 -0.000 0.000 0.261 15 L C 0.539 177.407 176.870 -0.003 0.000 1.179 15 L CA -0.380 54.473 54.840 0.022 0.000 0.813 15 L CB 0.415 42.495 42.059 0.034 0.000 1.110 15 L HN 0.502 nan 8.230 nan 0.000 0.466 16 D N 1.609 122.017 120.400 0.013 0.000 2.470 16 D HA 0.222 4.862 4.640 -0.000 0.000 0.226 16 D C -0.856 175.435 176.300 -0.015 0.000 1.196 16 D CA -0.065 53.941 54.000 0.011 0.000 0.979 16 D CB 0.334 41.189 40.800 0.092 0.000 1.059 16 D HN 0.034 nan 8.370 nan 0.000 0.515 17 V N 5.269 125.081 119.914 -0.170 0.000 2.398 17 V HA 0.283 4.403 4.120 -0.000 0.000 0.286 17 V C -0.027 175.838 176.094 -0.381 0.000 1.026 17 V CA -0.720 61.465 62.300 -0.192 0.000 0.868 17 V CB 1.639 33.369 31.823 -0.154 0.000 0.982 17 V HN 0.481 nan 8.190 nan 0.000 0.443 18 H N 4.465 123.453 119.070 -0.137 0.000 2.866 18 H HA 0.303 4.859 4.556 -0.000 0.000 0.287 18 H C -2.642 172.614 175.328 -0.121 0.000 1.106 18 H CA -1.872 54.118 56.048 -0.098 0.000 1.396 18 H CB 1.858 31.589 29.762 -0.052 0.000 1.469 18 H HN 0.430 nan 8.280 nan 0.000 0.500 19 P HA -0.101 nan 4.420 nan 0.000 0.264 19 P C 0.992 178.303 177.300 0.019 0.000 1.183 19 P CA 0.170 63.218 63.100 -0.087 0.000 0.763 19 P CB 1.418 33.084 31.700 -0.056 0.000 0.807 20 V N 2.176 122.119 119.914 0.049 0.000 2.436 20 V HA 0.153 4.273 4.120 -0.000 0.000 0.240 20 V C 1.032 177.167 176.094 0.069 0.000 1.040 20 V CA 1.739 64.088 62.300 0.082 0.000 1.052 20 V CB -0.777 31.134 31.823 0.147 0.000 0.707 20 V HN 0.607 nan 8.190 nan 0.000 0.469 21 A N -0.269 122.602 122.820 0.086 0.000 2.344 21 A HA 0.691 5.011 4.320 -0.000 0.000 0.307 21 A C 1.345 178.969 177.584 0.067 0.000 1.151 21 A CA 0.220 52.302 52.037 0.075 0.000 0.842 21 A CB 0.933 19.993 19.000 0.100 0.000 1.350 21 A HN 0.291 nan 8.150 nan 0.000 0.459 22 G N -0.804 108.029 108.800 0.056 0.000 2.422 22 G HA2 -0.061 3.899 3.960 -0.000 0.000 0.218 22 G HA3 -0.061 3.899 3.960 -0.000 0.000 0.218 22 G C 1.128 176.065 174.900 0.061 0.000 1.140 22 G CA 0.794 45.924 45.100 0.050 0.000 0.775 22 G HN 0.659 nan 8.290 nan 0.000 0.545 23 R N -1.140 119.401 120.500 0.069 0.000 2.535 23 R HA 0.550 4.890 4.340 -0.000 0.000 0.323 23 R C -0.342 176.012 176.300 0.090 0.000 0.979 23 R CA -0.122 56.020 56.100 0.069 0.000 1.120 23 R CB 0.805 31.137 30.300 0.053 0.000 1.306 23 R HN 0.370 nan 8.270 nan 0.000 0.540 24 I N -1.173 119.466 120.570 0.114 0.000 2.800 24 I HA 0.458 4.628 4.170 -0.000 0.000 0.294 24 I C -1.738 174.463 176.117 0.140 0.000 1.538 24 I CA -0.213 61.165 61.300 0.131 0.000 1.010 24 I CB 2.102 40.184 38.000 0.136 0.000 1.381 24 I HN 0.225 nan 8.210 nan 0.000 0.462 25 G N 4.640 113.507 108.800 0.112 0.000 3.039 25 G HA2 0.512 4.472 3.960 -0.000 0.000 0.686 25 G HA3 0.512 4.472 3.960 -0.000 0.000 0.686 25 G C -1.115 173.793 174.900 0.013 0.000 1.066 25 G CA -0.220 44.941 45.100 0.101 0.000 0.774 25 G HN 1.693 nan 8.290 nan 0.000 0.591 26 A N 1.805 124.574 122.820 -0.085 0.000 2.517 26 A HA 0.826 5.146 4.320 -0.000 0.000 0.297 26 A C -0.261 177.261 177.584 -0.104 0.000 1.050 26 A CA 0.041 51.958 52.037 -0.201 0.000 0.694 26 A CB 1.761 20.363 19.000 -0.663 0.000 1.277 26 A HN 1.184 nan 8.150 nan 0.000 0.400 27 E N 2.029 122.217 120.200 -0.020 0.000 2.259 27 E HA 0.529 4.879 4.350 -0.000 0.000 0.281 27 E C -1.108 175.400 176.600 -0.152 0.000 1.027 27 E CA -0.324 56.043 56.400 -0.056 0.000 0.838 27 E CB 0.635 30.385 29.700 0.083 0.000 1.066 27 E HN 0.543 nan 8.360 nan 0.000 0.401 28 I N 5.051 125.394 120.570 -0.379 0.000 2.339 28 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 28 I C 0.279 176.317 176.117 -0.132 0.000 0.994 28 I CA -0.561 60.549 61.300 -0.316 0.000 1.191 28 I CB 1.308 38.946 38.000 -0.603 0.000 1.343 28 I HN 0.392 nan 8.210 nan 0.000 0.458 29 R N 3.447 123.964 120.500 0.027 0.000 2.643 29 R HA 0.598 4.938 4.340 -0.000 0.000 0.272 29 R C 0.779 177.133 176.300 0.091 0.000 0.995 29 R CA -0.338 55.804 56.100 0.069 0.000 1.032 29 R CB 1.322 31.661 30.300 0.065 0.000 1.126 29 R HN 0.891 nan 8.270 nan 0.000 0.505 30 G N 0.064 108.918 108.800 0.089 0.000 2.143 30 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.248 30 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.248 30 G C -0.351 174.600 174.900 0.084 0.000 0.991 30 G CA 0.047 45.191 45.100 0.074 0.000 0.689 30 G HN 0.349 nan 8.290 nan 0.000 0.522 31 V N 0.334 120.328 119.914 0.133 0.000 2.483 31 V HA 0.534 4.654 4.120 -0.000 0.000 0.297 31 V C 0.263 176.403 176.094 0.076 0.000 1.027 31 V CA -0.979 61.397 62.300 0.127 0.000 0.855 31 V CB 1.935 33.907 31.823 0.248 0.000 0.995 31 V HN 0.307 nan 8.190 nan 0.000 0.424 32 K N 5.420 125.802 120.400 -0.030 0.000 2.281 32 K HA 0.550 4.870 4.320 -0.000 0.000 0.272 32 K C -0.617 175.881 176.600 -0.170 0.000 1.048 32 K CA -0.537 55.678 56.287 -0.119 0.000 0.898 32 K CB 0.654 33.003 32.500 -0.253 0.000 1.128 32 K HN 0.616 nan 8.250 nan 0.000 0.460 33 L N 3.322 124.413 121.223 -0.219 0.000 2.456 33 L HA 0.176 4.516 4.340 -0.000 0.000 0.272 33 L C 0.305 177.069 176.870 -0.176 0.000 1.189 33 L CA 0.202 54.739 54.840 -0.506 0.000 0.846 33 L CB 0.867 42.298 42.059 -1.046 0.000 1.111 33 L HN 0.849 nan 8.230 nan 0.000 0.475 34 S N 1.329 116.966 115.700 -0.105 0.000 2.627 34 S HA 0.338 4.808 4.470 -0.000 0.000 0.268 34 S C -2.663 172.040 174.600 0.172 0.000 1.130 34 S CA -0.974 57.265 58.200 0.064 0.000 0.819 34 S CB 1.581 64.794 63.200 0.022 0.000 1.100 34 S HN 0.296 nan 8.310 nan 0.000 0.465 35 P HA 0.156 nan 4.420 nan 0.000 0.234 35 P C -0.030 177.313 177.300 0.071 0.000 1.167 35 P CA 0.838 64.002 63.100 0.108 0.000 0.763 35 P CB -0.128 31.616 31.700 0.073 0.000 0.835 36 D N -1.305 119.131 120.400 0.060 0.000 2.395 36 D HA 0.105 4.745 4.640 -0.000 0.000 0.213 36 D C 0.664 176.984 176.300 0.034 0.000 1.110 36 D CA -0.042 53.979 54.000 0.035 0.000 0.835 36 D CB 0.179 40.990 40.800 0.018 0.000 0.965 36 D HN 0.209 nan 8.370 nan 0.000 0.505 37 L N 2.449 123.706 121.223 0.058 0.000 2.525 37 L HA -0.028 4.312 4.340 -0.000 0.000 0.278 37 L C 0.933 177.828 176.870 0.042 0.000 1.218 37 L CA -0.081 54.792 54.840 0.054 0.000 0.878 37 L CB 0.366 42.486 42.059 0.102 0.000 1.127 37 L HN 0.040 nan 8.230 nan 0.000 0.492 38 D N 2.270 122.688 120.400 0.030 0.000 2.377 38 D HA 0.137 4.777 4.640 -0.000 0.000 0.245 38 D C 0.798 177.111 176.300 0.022 0.000 1.196 38 D CA -0.051 53.962 54.000 0.021 0.000 0.962 38 D CB 0.986 41.796 40.800 0.015 0.000 1.127 38 D HN 0.494 nan 8.370 nan 0.000 0.471 39 A N 0.437 123.264 122.820 0.012 0.000 1.969 39 A HA 0.082 4.402 4.320 -0.000 0.000 0.218 39 A C 2.155 179.747 177.584 0.013 0.000 1.169 39 A CA 2.097 54.138 52.037 0.007 0.000 0.635 39 A CB -1.149 17.851 19.000 -0.000 0.000 0.810 39 A HN 0.702 nan 8.150 nan 0.000 0.445 40 A N -1.013 121.817 122.820 0.016 0.000 1.930 40 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 40 A C 2.295 179.898 177.584 0.031 0.000 1.175 40 A CA 2.165 54.213 52.037 0.018 0.000 0.627 40 A CB -1.105 17.904 19.000 0.016 0.000 0.815 40 A HN 0.410 nan 8.150 nan 0.000 0.443 41 T N -0.233 114.345 114.554 0.040 0.000 2.701 41 T HA -0.116 4.234 4.350 -0.000 0.000 0.263 41 T C 1.916 176.664 174.700 0.079 0.000 1.040 41 T CA 1.608 63.744 62.100 0.061 0.000 1.147 41 T CB -0.498 68.407 68.868 0.062 0.000 0.865 41 T HN 0.138 nan 8.240 nan 0.000 0.426 42 V N 1.586 121.541 119.914 0.068 0.000 2.282 42 V HA -0.234 3.886 4.120 -0.000 0.000 0.249 42 V C 2.542 178.660 176.094 0.040 0.000 1.057 42 V CA 2.131 64.467 62.300 0.060 0.000 1.032 42 V CB -0.635 31.198 31.823 0.017 0.000 0.645 42 V HN 0.575 nan 8.190 nan 0.000 0.447 43 E N 0.147 120.361 120.200 0.025 0.000 2.085 43 E HA -0.251 4.099 4.350 -0.000 0.000 0.194 43 E C 2.212 178.828 176.600 0.027 0.000 0.994 43 E CA 1.497 57.907 56.400 0.015 0.000 0.801 43 E CB -0.236 29.469 29.700 0.008 0.000 0.743 43 E HN 0.577 nan 8.360 nan 0.000 0.453 44 A N 0.948 123.793 122.820 0.041 0.000 1.930 44 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 44 A C 2.157 179.783 177.584 0.070 0.000 1.175 44 A CA 1.103 53.168 52.037 0.047 0.000 0.627 44 A CB -0.540 18.490 19.000 0.050 0.000 0.815 44 A HN 0.332 nan 8.150 nan 0.000 0.443 45 I N -0.454 120.180 120.570 0.107 0.000 2.127 45 I HA -0.308 3.862 4.170 -0.000 0.000 0.241 45 I C 2.766 178.942 176.117 0.098 0.000 1.075 45 I CA 1.380 62.775 61.300 0.158 0.000 1.334 45 I CB -0.370 37.775 38.000 0.242 0.000 1.040 45 I HN 0.366 nan 8.210 nan 0.000 0.405 46 Q N 0.484 120.317 119.800 0.055 0.000 2.084 46 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 46 Q C 2.435 178.439 176.000 0.007 0.000 0.978 46 Q CA 1.898 57.713 55.803 0.019 0.000 0.844 46 Q CB -0.436 28.300 28.738 -0.003 0.000 0.898 46 Q HN 0.594 nan 8.270 nan 0.000 0.426 47 A N 1.094 123.917 122.820 0.006 0.000 1.902 47 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 47 A C 2.352 179.921 177.584 -0.026 0.000 1.181 47 A CA 1.872 53.898 52.037 -0.018 0.000 0.623 47 A CB -0.680 18.313 19.000 -0.013 0.000 0.818 47 A HN 0.372 nan 8.150 nan 0.000 0.443 48 A N -0.615 122.218 122.820 0.022 0.000 1.933 48 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 48 A C 2.118 179.732 177.584 0.049 0.000 1.175 48 A CA 1.734 53.818 52.037 0.077 0.000 0.628 48 A CB -0.579 18.485 19.000 0.107 0.000 0.814 48 A HN 0.639 nan 8.150 nan 0.000 0.444 49 L N -0.081 121.152 121.223 0.016 0.000 2.017 49 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 49 L C 2.424 179.273 176.870 -0.036 0.000 1.073 49 L CA 1.976 56.811 54.840 -0.008 0.000 0.745 49 L CB -0.649 41.413 42.059 0.004 0.000 0.894 49 L HN 0.155 nan 8.230 nan 0.000 0.432 50 V N -0.022 119.857 119.914 -0.059 0.000 2.287 50 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 50 V C 2.789 178.772 176.094 -0.184 0.000 1.053 50 V CA 2.209 64.432 62.300 -0.129 0.000 1.027 50 V CB -0.722 31.009 31.823 -0.155 0.000 0.646 50 V HN 0.537 nan 8.190 nan 0.000 0.447 51 R N -0.827 119.540 120.500 -0.222 0.000 2.062 51 R HA -0.135 4.205 4.340 -0.000 0.000 0.231 51 R C 2.271 178.312 176.300 -0.431 0.000 1.136 51 R CA 1.693 57.569 56.100 -0.374 0.000 0.948 51 R CB -0.206 29.778 30.300 -0.526 0.000 0.845 51 R HN 0.605 nan 8.270 nan 0.000 0.430 52 H N -0.585 118.441 119.070 -0.073 0.000 2.575 52 H HA 0.203 4.759 4.556 -0.000 0.000 0.267 52 H C 0.673 175.953 175.328 -0.081 0.000 0.966 52 H CA 0.667 56.671 56.048 -0.074 0.000 1.165 52 H CB 0.850 30.553 29.762 -0.097 0.000 1.433 52 H HN 0.101 nan 8.280 nan 0.000 0.544 53 K N -0.593 119.807 120.400 -0.000 0.000 3.658 53 K HA -0.170 4.150 4.320 -0.000 0.000 0.372 53 K C 0.057 176.622 176.600 -0.059 0.000 0.598 53 K CA 1.277 57.570 56.287 0.010 0.000 1.635 53 K CB -0.983 31.552 32.500 0.058 0.000 1.178 53 K HN 0.203 nan 8.250 nan 0.000 0.470 54 V N 1.172 120.947 119.914 -0.231 0.000 2.808 54 V HA 0.714 4.834 4.120 -0.000 0.000 0.308 54 V C -1.349 174.268 176.094 -0.795 0.000 1.099 54 V CA -0.574 61.354 62.300 -0.620 0.000 0.920 54 V CB 1.529 32.621 31.823 -1.218 0.000 1.014 54 V HN 0.290 nan 8.190 nan 0.000 0.425 55 I N 2.812 122.846 120.570 -0.893 0.000 2.785 55 I HA 0.743 4.913 4.170 -0.000 0.000 0.302 55 I C -1.553 173.871 176.117 -1.156 0.000 1.069 55 I CA -0.723 60.069 61.300 -0.846 0.000 1.045 55 I CB 2.320 40.067 38.000 -0.422 0.000 1.236 55 I HN 0.465 nan 8.210 nan 0.000 0.429 56 F N 3.420 122.946 119.950 -0.706 0.000 2.532 56 F HA 0.665 5.192 4.527 -0.000 0.000 0.321 56 F C -0.882 174.511 175.800 -0.679 0.000 1.089 56 F CA -0.586 56.953 58.000 -0.767 0.000 0.926 56 F CB 1.972 40.166 39.000 -1.344 0.000 1.168 56 F HN 0.238 nan 8.300 nan 0.000 0.459 57 F N 2.217 122.142 119.950 -0.042 0.000 2.507 57 F HA 0.594 5.121 4.527 0.000 0.000 0.328 57 F C 0.085 175.941 175.800 0.093 0.000 1.136 57 F CA -0.932 57.078 58.000 0.017 0.000 0.930 57 F CB 1.603 40.582 39.000 -0.034 0.000 1.166 57 F HN 0.279 nan 8.300 nan 0.000 0.436 58 R N 0.664 121.328 120.500 0.272 0.000 2.596 58 R HA 0.645 4.985 4.340 -0.000 0.000 0.267 58 R C 0.666 177.089 176.300 0.205 0.000 1.026 58 R CA -0.495 55.761 56.100 0.259 0.000 1.087 58 R CB 1.231 31.672 30.300 0.234 0.000 1.132 58 R HN 0.893 nan 8.270 nan 0.000 0.531 59 G N 1.148 110.053 108.800 0.175 0.000 2.176 59 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.252 59 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.252 59 G C 0.084 175.074 174.900 0.151 0.000 1.024 59 G CA -0.101 45.084 45.100 0.140 0.000 0.755 59 G HN 0.454 nan 8.290 nan 0.000 0.507 60 Q N 0.672 120.533 119.800 0.102 0.000 2.938 60 Q HA 0.175 4.515 4.340 -0.000 0.000 0.343 60 Q C 1.841 177.640 176.000 -0.335 0.000 1.185 60 Q CA 0.801 56.570 55.803 -0.057 0.000 0.939 60 Q CB -0.236 28.437 28.738 -0.109 0.000 1.480 60 Q HN 0.737 nan 8.270 nan 0.000 0.442 61 T N -3.318 111.191 114.554 -0.076 0.000 3.067 61 T HA -0.091 4.259 4.350 -0.000 0.000 0.261 61 T C 1.434 176.076 174.700 -0.096 0.000 1.110 61 T CA 0.790 62.852 62.100 -0.063 0.000 1.113 61 T CB -0.227 68.661 68.868 0.034 0.000 0.917 61 T HN 0.526 nan 8.240 nan 0.000 0.499 62 H N 0.526 119.602 119.070 0.009 0.000 2.524 62 H HA 0.245 4.801 4.556 -0.000 0.000 0.282 62 H C 0.865 176.192 175.328 -0.003 0.000 1.016 62 H CA -0.128 55.922 56.048 0.002 0.000 1.270 62 H CB -0.538 29.220 29.762 -0.007 0.000 1.394 62 H HN 0.320 nan 8.280 nan 0.000 0.568 63 L N 3.794 124.606 121.223 -0.686 0.000 2.410 63 L HA 0.038 4.378 4.340 -0.000 0.000 0.273 63 L C -0.044 176.747 176.870 -0.131 0.000 1.144 63 L CA 0.018 54.661 54.840 -0.328 0.000 0.863 63 L CB 0.635 42.469 42.059 -0.375 0.000 1.140 63 L HN 0.423 nan 8.230 nan 0.000 0.463 64 D N 1.333 121.710 120.400 -0.039 0.000 2.621 64 D HA 0.167 4.807 4.640 -0.000 0.000 0.255 64 D C 0.441 176.744 176.300 0.005 0.000 1.122 64 D CA -0.627 53.364 54.000 -0.015 0.000 1.096 64 D CB 0.573 41.375 40.800 0.003 0.000 1.282 64 D HN 0.285 nan 8.370 nan 0.000 0.619 65 D N -0.591 119.817 120.400 0.013 0.000 2.116 65 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 65 D C 1.727 178.050 176.300 0.039 0.000 0.998 65 D CA 1.725 55.740 54.000 0.025 0.000 0.836 65 D CB -0.095 40.717 40.800 0.020 0.000 0.951 65 D HN 0.366 nan 8.370 nan 0.000 0.449 66 Q N 0.465 120.287 119.800 0.036 0.000 2.049 66 Q HA -0.065 4.275 4.340 -0.000 0.000 0.198 66 Q C 2.371 178.406 176.000 0.059 0.000 0.971 66 Q CA 1.536 57.365 55.803 0.044 0.000 0.833 66 Q CB -0.396 28.362 28.738 0.034 0.000 0.896 66 Q HN 0.350 nan 8.270 nan 0.000 0.434 67 S N -0.163 115.572 115.700 0.058 0.000 2.423 67 S HA -0.210 4.260 4.470 -0.000 0.000 0.231 67 S C 1.948 176.612 174.600 0.108 0.000 1.014 67 S CA 1.058 59.306 58.200 0.079 0.000 0.965 67 S CB -0.233 63.016 63.200 0.082 0.000 0.785 67 S HN 0.404 nan 8.310 nan 0.000 0.495 68 Q N 1.280 121.131 119.800 0.084 0.000 2.084 68 Q HA -0.176 4.164 4.340 -0.000 0.000 0.202 68 Q C 2.254 178.339 176.000 0.142 0.000 0.978 68 Q CA 1.700 57.575 55.803 0.120 0.000 0.844 68 Q CB -0.247 28.535 28.738 0.073 0.000 0.898 68 Q HN 0.806 nan 8.270 nan 0.000 0.426 69 E N -0.906 119.355 120.200 0.102 0.000 2.051 69 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 69 E C 1.854 178.493 176.600 0.066 0.000 0.991 69 E CA 1.251 57.707 56.400 0.094 0.000 0.799 69 E CB -0.366 29.407 29.700 0.121 0.000 0.748 69 E HN 0.523 nan 8.360 nan 0.000 0.449 70 G N 0.319 109.166 108.800 0.080 0.000 2.422 70 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 70 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 70 G C 1.357 176.288 174.900 0.052 0.000 1.146 70 G CA 0.718 45.854 45.100 0.059 0.000 0.769 70 G HN 0.405 nan 8.290 nan 0.000 0.547 71 F N 2.554 122.487 119.950 -0.029 0.000 2.134 71 F HA 0.097 4.624 4.527 -0.000 0.000 0.299 71 F C 2.671 178.427 175.800 -0.073 0.000 1.097 71 F CA 1.212 59.178 58.000 -0.056 0.000 1.264 71 F CB -0.404 38.552 39.000 -0.074 0.000 1.001 71 F HN 0.216 nan 8.300 nan 0.000 0.479 72 A N 0.614 123.223 122.820 -0.351 0.000 1.933 72 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 72 A C 2.234 179.579 177.584 -0.399 0.000 1.175 72 A CA 1.816 53.579 52.037 -0.458 0.000 0.628 72 A CB -0.757 18.130 19.000 -0.189 0.000 0.814 72 A HN 0.496 nan 8.150 nan 0.000 0.444 73 K N -0.237 120.007 120.400 -0.260 0.000 2.280 73 K HA -0.028 4.292 4.320 -0.000 0.000 0.202 73 K C 1.526 177.995 176.600 -0.219 0.000 1.047 73 K CA 1.058 57.220 56.287 -0.208 0.000 0.942 73 K CB -0.367 32.062 32.500 -0.117 0.000 0.739 73 K HN 0.514 nan 8.250 nan 0.000 0.457 74 L N 0.486 121.540 121.223 -0.282 0.000 2.275 74 L HA -0.113 4.227 4.340 -0.000 0.000 0.215 74 L C 1.887 178.595 176.870 -0.269 0.000 1.119 74 L CA 0.782 55.474 54.840 -0.247 0.000 0.790 74 L CB -0.222 41.699 42.059 -0.230 0.000 0.919 74 L HN 0.184 nan 8.230 nan 0.000 0.443 75 L N -1.439 119.566 121.223 -0.362 0.000 2.515 75 L HA 0.334 4.674 4.340 -0.000 0.000 0.223 75 L C 0.987 177.727 176.870 -0.217 0.000 1.079 75 L CA 0.315 54.981 54.840 -0.290 0.000 0.857 75 L CB 0.227 42.065 42.059 -0.367 0.000 1.050 75 L HN 0.324 nan 8.230 nan 0.000 0.476 76 G N -0.193 108.473 108.800 -0.224 0.000 2.335 76 G HA2 0.168 4.128 3.960 -0.000 0.000 0.291 76 G HA3 0.168 4.128 3.960 -0.000 0.000 0.291 76 G C -1.649 173.127 174.900 -0.206 0.000 1.261 76 G CA -0.713 44.273 45.100 -0.189 0.000 0.871 76 G HN -0.012 nan 8.290 nan 0.000 0.491 77 E N 1.351 121.430 120.200 -0.202 0.000 2.109 77 E HA 0.403 4.753 4.350 -0.000 0.000 0.278 77 E C -2.484 173.925 176.600 -0.318 0.000 0.954 77 E CA -1.575 54.683 56.400 -0.237 0.000 0.779 77 E CB 2.067 31.660 29.700 -0.178 0.000 1.093 77 E HN 0.095 nan 8.360 nan 0.000 0.401 78 P HA -0.083 nan 4.420 nan 0.000 0.267 78 P C -0.589 176.364 177.300 -0.578 0.000 1.200 78 P CA -0.217 62.508 63.100 -0.625 0.000 0.772 78 P CB 0.553 31.609 31.700 -1.073 0.000 0.855 79 V N 0.940 120.691 119.914 -0.273 0.000 2.532 79 V HA 0.793 4.913 4.120 -0.000 0.000 0.295 79 V C -0.017 176.169 176.094 0.154 0.000 1.041 79 V CA -0.749 61.506 62.300 -0.074 0.000 0.926 79 V CB 1.055 32.852 31.823 -0.043 0.000 0.992 79 V HN 0.662 nan 8.190 nan 0.000 0.457 86 V N -0.881 119.039 119.914 0.010 0.000 3.093 86 V HA 0.763 4.883 4.120 -0.000 0.000 0.320 86 V C 0.226 176.324 176.094 0.006 0.000 1.093 86 V CA -0.928 61.377 62.300 0.010 0.000 1.016 86 V CB 1.784 33.601 31.823 -0.011 0.000 1.096 86 V HN 0.210 nan 8.190 nan 0.000 0.452 87 V N 2.034 121.955 119.914 0.011 0.000 2.655 87 V HA 0.106 4.226 4.120 -0.000 0.000 0.300 87 V C 0.419 176.512 176.094 -0.002 0.000 1.044 87 V CA 0.134 62.439 62.300 0.008 0.000 1.095 87 V CB 0.101 31.933 31.823 0.015 0.000 0.952 87 V HN 0.975 nan 8.190 nan 0.000 0.485 88 D N 3.515 123.913 120.400 -0.002 0.000 2.488 88 D HA 0.318 4.958 4.640 -0.000 0.000 0.238 88 D C 1.133 177.429 176.300 -0.008 0.000 1.138 88 D CA 1.660 55.656 54.000 -0.007 0.000 0.873 88 D CB 1.025 41.823 40.800 -0.004 0.000 1.183 88 D HN 0.992 nan 8.370 nan 0.000 0.458 89 G N 1.538 110.329 108.800 -0.015 0.000 2.141 89 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.242 89 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.242 89 G C 0.476 175.364 174.900 -0.019 0.000 0.982 89 G CA 0.636 45.727 45.100 -0.014 0.000 0.662 89 G HN 0.827 nan 8.290 nan 0.000 0.527 90 T N -3.815 110.720 114.554 -0.032 0.000 2.887 90 T HA 0.776 5.126 4.350 -0.000 0.000 0.292 90 T C 1.067 175.695 174.700 -0.121 0.000 1.087 90 T CA -0.417 61.655 62.100 -0.046 0.000 1.009 90 T CB 1.848 70.712 68.868 -0.006 0.000 1.203 90 T HN 0.017 nan 8.240 nan 0.000 0.518 91 R N -0.051 120.311 120.500 -0.231 0.000 2.206 91 R HA 0.168 4.508 4.340 -0.000 0.000 0.198 91 R C 0.416 176.354 176.300 -0.604 0.000 0.986 91 R CA 0.735 56.515 56.100 -0.533 0.000 1.029 91 R CB -0.385 29.390 30.300 -0.874 0.000 0.966 91 R HN 0.770 nan 8.270 nan 0.000 0.487 92 Y N -0.441 119.859 120.300 0.001 0.000 2.610 92 Y HA 0.313 4.863 4.550 0.000 0.000 0.254 92 Y C 0.203 176.106 175.900 0.005 0.000 1.110 92 Y CA -0.973 57.127 58.100 -0.001 0.000 1.238 92 Y CB 0.458 38.911 38.460 -0.012 0.000 1.322 92 Y HN -0.153 nan 8.280 nan 0.000 0.547 93 L N 2.225 123.522 121.223 0.123 0.000 2.319 93 L HA 0.404 4.744 4.340 -0.000 0.000 0.280 93 L C -0.625 176.285 176.870 0.066 0.000 1.099 93 L CA -0.578 54.315 54.840 0.088 0.000 0.828 93 L CB 0.609 42.706 42.059 0.063 0.000 1.150 93 L HN 0.150 nan 8.230 nan 0.000 0.442 94 L N 4.799 126.064 121.223 0.070 0.000 2.329 94 L HA 0.499 4.839 4.340 -0.000 0.000 0.279 94 L C -0.510 176.392 176.870 0.054 0.000 1.014 94 L CA -0.143 54.735 54.840 0.064 0.000 0.814 94 L CB 1.640 43.747 42.059 0.080 0.000 1.257 94 L HN 0.759 nan 8.230 nan 0.000 0.424 95 Q N 4.211 124.036 119.800 0.042 0.000 2.278 95 Q HA 0.608 4.948 4.340 -0.000 0.000 0.257 95 Q C -1.748 174.273 176.000 0.035 0.000 0.928 95 Q CA -0.447 55.373 55.803 0.030 0.000 0.932 95 Q CB 1.042 29.791 28.738 0.019 0.000 1.221 95 Q HN 0.799 nan 8.270 nan 0.000 0.434 96 L N 4.339 125.578 121.223 0.027 0.000 2.305 96 L HA 0.467 4.807 4.340 -0.000 0.000 0.284 96 L C -0.827 176.049 176.870 0.009 0.000 1.013 96 L CA -0.566 54.292 54.840 0.030 0.000 0.819 96 L CB 1.449 43.538 42.059 0.050 0.000 1.227 96 L HN 0.792 nan 8.230 nan 0.000 0.417 97 D N 0.843 121.256 120.400 0.022 0.000 2.996 97 D HA 0.320 4.960 4.640 -0.000 0.000 0.343 97 D C 0.440 176.770 176.300 0.050 0.000 1.574 97 D CA -0.032 53.984 54.000 0.027 0.000 0.773 97 D CB 0.345 41.153 40.800 0.014 0.000 1.241 97 D HN 0.678 nan 8.370 nan 0.000 0.469 104 A N 1.892 124.617 122.820 -0.158 0.000 3.258 104 A HA 0.121 4.441 4.320 -0.000 0.000 0.275 104 A C 0.093 177.388 177.584 -0.482 0.000 1.452 104 A CA -0.466 51.409 52.037 -0.270 0.000 1.120 104 A CB -1.119 17.806 19.000 -0.125 0.000 1.107 104 A HN 0.745 nan 8.150 nan 0.000 0.651 105 N N -0.169 118.177 118.700 -0.590 0.000 3.303 105 N HA 0.250 4.990 4.740 -0.000 0.000 0.304 105 N C -0.352 174.408 175.510 -1.249 0.000 1.302 105 N CA -0.006 52.377 53.050 -1.111 0.000 1.213 105 N CB 0.338 38.451 38.487 -0.624 0.000 1.481 105 N HN 0.091 nan 8.380 nan 0.000 0.546 106 S N 0.661 115.706 115.700 -1.093 0.000 2.543 106 S HA 0.256 4.726 4.470 -0.000 0.000 0.271 106 S C -1.453 172.997 174.600 -0.250 0.000 1.148 106 S CA -0.867 56.986 58.200 -0.579 0.000 0.914 106 S CB 0.564 63.356 63.200 -0.681 0.000 1.096 106 S HN 0.474 nan 8.310 nan 0.000 0.471 107 W N 6.149 127.524 121.300 0.124 0.000 2.368 107 W HA 0.370 5.030 4.660 0.000 0.000 0.316 107 W C 0.952 177.526 176.519 0.092 0.000 1.375 107 W CA 0.373 57.793 57.345 0.124 0.000 1.261 107 W CB 0.388 29.931 29.460 0.138 0.000 1.298 107 W HN 0.618 nan 8.180 nan 0.000 0.539 108 H N 0.311 119.428 119.070 0.078 0.000 3.042 108 H HA 0.436 4.992 4.556 0.000 0.000 0.346 108 H C -1.299 174.062 175.328 0.054 0.000 1.294 108 H CA -1.134 54.931 56.048 0.027 0.000 1.141 108 H CB 0.785 30.446 29.762 -0.167 0.000 1.872 108 H HN 0.044 nan 8.280 nan 0.000 0.541 109 T N 2.019 116.688 114.554 0.191 0.000 2.875 109 T HA 0.146 4.496 4.350 -0.000 0.000 0.284 109 T C -0.256 174.638 174.700 0.324 0.000 0.995 109 T CA -0.624 61.575 62.100 0.165 0.000 1.060 109 T CB 0.724 69.619 68.868 0.045 0.000 0.967 109 T HN 0.397 nan 8.240 nan 0.000 0.476 110 D N 2.365 122.990 120.400 0.375 0.000 2.450 110 D HA 0.108 4.748 4.640 -0.000 0.000 0.247 110 D C 0.979 177.328 176.300 0.081 0.000 1.162 110 D CA 0.263 54.527 54.000 0.441 0.000 0.879 110 D CB 0.620 41.705 40.800 0.475 0.000 1.163 110 D HN 0.490 nan 8.370 nan 0.000 0.472 111 V N 1.935 121.807 119.914 -0.069 0.000 5.117 111 V HA -0.313 3.807 4.120 -0.000 0.000 0.285 111 V C 1.797 177.358 176.094 -0.889 0.000 0.490 111 V CA 1.640 63.475 62.300 -0.776 0.000 0.728 111 V CB -2.920 28.592 31.823 -0.518 0.000 0.597 111 V HN 0.803 nan 8.190 nan 0.000 1.265 112 T N -2.288 111.896 114.554 -0.617 0.000 3.163 112 T HA -0.007 4.343 4.350 -0.000 0.000 0.260 112 T C 1.055 175.670 174.700 -0.141 0.000 1.156 112 T CA 1.246 63.046 62.100 -0.500 0.000 1.072 112 T CB -0.564 68.051 68.868 -0.421 0.000 0.937 112 T HN 1.008 nan 8.240 nan 0.000 0.528 113 F N 2.071 121.907 119.950 -0.190 0.000 2.699 113 F HA 0.421 4.948 4.527 -0.000 0.000 0.298 113 F C 0.578 176.366 175.800 -0.020 0.000 1.154 113 F CA -1.070 56.908 58.000 -0.036 0.000 1.457 113 F CB -1.066 37.847 39.000 -0.145 0.000 1.106 113 F HN 0.173 nan 8.300 nan 0.000 0.585 114 V N -1.818 117.904 119.914 -0.320 0.000 2.975 114 V HA 0.414 4.534 4.120 -0.000 0.000 0.318 114 V C 1.078 177.226 176.094 0.091 0.000 1.077 114 V CA -0.827 61.372 62.300 -0.169 0.000 1.000 114 V CB 1.744 33.323 31.823 -0.407 0.000 1.066 114 V HN 0.165 nan 8.190 nan 0.000 0.452 115 E N 1.806 122.038 120.200 0.053 0.000 2.015 115 E HA 0.090 4.440 4.350 -0.000 0.000 0.191 115 E C 1.112 177.754 176.600 0.069 0.000 0.991 115 E CA 1.355 57.797 56.400 0.071 0.000 0.802 115 E CB -0.058 29.657 29.700 0.026 0.000 0.759 115 E HN 1.000 nan 8.360 nan 0.000 0.447 116 A N 1.136 123.931 122.820 -0.042 0.000 2.969 116 A HA 0.256 4.576 4.320 -0.000 0.000 0.328 116 A C -0.661 176.811 177.584 -0.187 0.000 1.355 116 A CA -0.623 51.314 52.037 -0.166 0.000 1.018 116 A CB -0.644 18.280 19.000 -0.127 0.000 1.159 116 A HN 0.331 nan 8.150 nan 0.000 0.505 117 Y N -0.012 120.220 120.300 -0.114 0.000 2.330 117 Y HA 0.581 5.131 4.550 -0.000 0.000 0.341 117 Y C -2.615 173.213 175.900 -0.120 0.000 1.278 117 Y CA -3.441 54.561 58.100 -0.162 0.000 1.453 117 Y CB -0.712 37.624 38.460 -0.205 0.000 1.342 117 Y HN 0.281 nan 8.280 nan 0.000 0.590 118 P HA -0.022 nan 4.420 nan 0.000 0.265 118 P C -0.120 177.202 177.300 0.036 0.000 1.187 118 P CA 0.168 63.286 63.100 0.030 0.000 0.766 118 P CB 0.649 32.377 31.700 0.046 0.000 0.820 119 K N 2.187 122.543 120.400 -0.073 0.000 2.305 119 K HA 0.359 4.679 4.320 -0.000 0.000 0.199 119 K C 0.391 176.953 176.600 -0.064 0.000 1.047 119 K CA 0.293 56.534 56.287 -0.077 0.000 0.976 119 K CB 0.336 32.757 32.500 -0.131 0.000 0.765 119 K HN 0.406 nan 8.250 nan 0.000 0.474 120 A N 0.181 122.914 122.820 -0.144 0.000 2.601 120 A HA 0.601 4.921 4.320 -0.000 0.000 0.291 120 A C -1.407 175.897 177.584 -0.467 0.000 1.075 120 A CA -0.852 50.999 52.037 -0.310 0.000 0.671 120 A CB 1.742 20.591 19.000 -0.253 0.000 1.277 120 A HN 0.093 nan 8.150 nan 0.000 0.417 121 S N -0.657 114.502 115.700 -0.901 0.000 2.595 121 S HA 0.778 5.248 4.470 -0.000 0.000 0.281 121 S C -1.137 173.029 174.600 -0.722 0.000 1.117 121 S CA -0.337 57.363 58.200 -0.833 0.000 0.873 121 S CB 1.395 63.938 63.200 -1.095 0.000 1.108 121 S HN 0.584 nan 8.310 nan 0.000 0.477 122 I N 2.308 122.683 120.570 -0.326 0.000 2.418 122 I HA 0.505 4.675 4.170 -0.000 0.000 0.287 122 I C -1.327 174.817 176.117 0.045 0.000 1.008 122 I CA -0.429 60.825 61.300 -0.077 0.000 1.104 122 I CB 1.587 39.612 38.000 0.041 0.000 1.264 122 I HN 0.342 nan 8.210 nan 0.000 0.438 123 L N 7.300 128.653 121.223 0.217 0.000 2.381 123 L HA 0.615 4.955 4.340 -0.000 0.000 0.274 123 L C -0.734 176.322 176.870 0.310 0.000 0.988 123 L CA -0.311 54.709 54.840 0.300 0.000 0.824 123 L CB 1.586 43.994 42.059 0.583 0.000 1.263 123 L HN 0.585 nan 8.230 nan 0.000 0.410 124 R N 2.599 123.187 120.500 0.147 0.000 2.562 124 R HA 0.604 4.944 4.340 -0.000 0.000 0.298 124 R C -0.994 175.298 176.300 -0.014 0.000 0.961 124 R CA -0.441 55.736 56.100 0.128 0.000 0.881 124 R CB 1.824 32.164 30.300 0.066 0.000 1.159 124 R HN 0.705 nan 8.270 nan 0.000 0.450 125 S N 2.596 118.311 115.700 0.025 0.000 2.465 125 S HA 0.193 4.663 4.470 -0.000 0.000 0.279 125 S C 0.654 175.248 174.600 -0.010 0.000 1.201 125 S CA -0.691 57.456 58.200 -0.088 0.000 1.053 125 S CB 1.145 64.416 63.200 0.118 0.000 0.953 125 S HN 0.482 nan 8.310 nan 0.000 0.488 126 V N 5.404 125.284 119.914 -0.056 0.000 2.690 126 V HA 0.242 4.362 4.120 -0.000 0.000 0.240 126 V C 0.140 176.220 176.094 -0.022 0.000 1.078 126 V CA 0.438 62.722 62.300 -0.026 0.000 1.102 126 V CB 0.311 32.115 31.823 -0.031 0.000 0.800 126 V HN 0.686 nan 8.190 nan 0.000 0.479 127 V N 0.647 120.532 119.914 -0.048 0.000 2.531 127 V HA 0.844 4.964 4.120 -0.000 0.000 0.301 127 V C -0.442 175.608 176.094 -0.073 0.000 1.034 127 V CA -0.457 61.818 62.300 -0.041 0.000 0.865 127 V CB 1.366 33.167 31.823 -0.035 0.000 0.995 127 V HN 0.329 nan 8.190 nan 0.000 0.424 128 A N 6.166 128.961 122.820 -0.041 0.000 2.319 128 A HA 0.895 5.215 4.320 -0.000 0.000 0.310 128 A C -2.735 174.822 177.584 -0.045 0.000 1.152 128 A CA -1.711 50.299 52.037 -0.045 0.000 0.783 128 A CB 0.998 20.033 19.000 0.059 0.000 1.184 128 A HN 0.664 nan 8.150 nan 0.000 0.474 129 P HA 0.126 nan 4.420 nan 0.000 0.264 129 P C 1.073 178.370 177.300 -0.006 0.000 1.179 129 P CA 0.656 63.725 63.100 -0.051 0.000 0.763 129 P CB 0.855 32.494 31.700 -0.102 0.000 0.806 130 A N 2.588 125.415 122.820 0.011 0.000 1.972 130 A HA -0.030 4.290 4.320 -0.000 0.000 0.219 130 A C 0.901 178.493 177.584 0.013 0.000 1.169 130 A CA 1.758 53.802 52.037 0.011 0.000 0.635 130 A CB -0.622 18.386 19.000 0.013 0.000 0.810 130 A HN 0.628 nan 8.150 nan 0.000 0.446 131 S N -2.925 112.793 115.700 0.030 0.000 2.541 131 S HA 0.647 5.117 4.470 -0.000 0.000 0.280 131 S C 0.060 174.703 174.600 0.071 0.000 1.112 131 S CA 0.069 58.290 58.200 0.035 0.000 0.925 131 S CB 1.336 64.554 63.200 0.031 0.000 1.067 131 S HN 2.162 nan 8.310 nan 0.000 0.479 132 G N 0.894 109.736 108.800 0.070 0.000 2.725 132 G HA2 0.366 4.326 3.960 -0.000 0.000 0.220 132 G HA3 0.366 4.326 3.960 -0.000 0.000 0.220 132 G C 0.701 175.657 174.900 0.094 0.000 1.357 132 G CA 0.396 45.570 45.100 0.124 0.000 0.866 132 G HN 2.600 nan 8.290 nan 0.000 0.548 133 G N -1.237 107.652 108.800 0.149 0.000 2.132 133 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.234 133 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.234 133 G C 0.118 175.120 174.900 0.170 0.000 0.989 133 G CA 1.132 46.204 45.100 -0.047 0.000 0.676 133 G HN 1.288 nan 8.290 nan 0.000 0.522 134 D N 0.469 120.996 120.400 0.211 0.000 2.361 134 D HA 0.548 5.188 4.640 -0.000 0.000 0.239 134 D C 0.787 177.264 176.300 0.295 0.000 1.200 134 D CA 0.768 54.922 54.000 0.256 0.000 0.915 134 D CB 0.677 41.544 40.800 0.111 0.000 1.170 134 D HN 0.107 nan 8.370 nan 0.000 0.444 135 T N -0.042 114.695 114.554 0.306 0.000 2.887 135 T HA 0.577 4.927 4.350 -0.000 0.000 0.288 135 T C -0.512 174.107 174.700 -0.135 0.000 1.021 135 T CA -0.688 61.425 62.100 0.022 0.000 1.000 135 T CB 1.547 70.405 68.868 -0.016 0.000 1.034 135 T HN 0.014 nan 8.240 nan 0.000 0.467 136 V N 2.052 121.756 119.914 -0.350 0.000 2.656 136 V HA 0.563 4.683 4.120 -0.000 0.000 0.307 136 V C -0.852 175.133 176.094 -0.180 0.000 1.051 136 V CA -1.054 61.197 62.300 -0.081 0.000 0.893 136 V CB 1.991 33.773 31.823 -0.068 0.000 0.999 136 V HN 0.782 nan 8.190 nan 0.000 0.426 137 W N 1.612 123.054 121.300 0.237 0.000 2.706 137 W HA 0.824 5.484 4.660 -0.000 0.000 0.346 137 W C -0.169 176.553 176.519 0.338 0.000 1.071 137 W CA -0.782 56.723 57.345 0.267 0.000 1.206 137 W CB 2.514 32.041 29.460 0.111 0.000 1.413 137 W HN 0.661 nan 8.180 nan 0.000 0.542 138 A N 2.380 125.494 122.820 0.491 0.000 2.386 138 A HA 0.357 4.677 4.320 -0.000 0.000 0.311 138 A C -0.667 177.021 177.584 0.173 0.000 1.068 138 A CA -0.716 51.432 52.037 0.186 0.000 0.743 138 A CB 1.377 20.264 19.000 -0.190 0.000 1.258 138 A HN 0.508 nan 8.150 nan 0.000 0.429 139 N N 1.741 120.510 118.700 0.115 0.000 2.469 139 N HA 0.121 4.861 4.740 -0.000 0.000 0.239 139 N C 1.097 176.649 175.510 0.071 0.000 1.053 139 N CA 0.532 53.645 53.050 0.106 0.000 0.937 139 N CB 1.025 39.565 38.487 0.088 0.000 1.163 139 N HN 0.668 nan 8.380 nan 0.000 0.509 140 T N 0.281 114.886 114.554 0.085 0.000 3.085 140 T HA 0.085 4.435 4.350 -0.000 0.000 0.263 140 T C 1.590 176.340 174.700 0.083 0.000 1.127 140 T CA 0.619 62.760 62.100 0.068 0.000 1.103 140 T CB 0.101 69.013 68.868 0.073 0.000 0.921 140 T HN 0.340 nan 8.240 nan 0.000 0.510 141 A N 1.735 124.602 122.820 0.078 0.000 1.872 141 A HA 0.509 4.829 4.320 -0.000 0.000 0.214 141 A C 2.772 180.417 177.584 0.101 0.000 1.187 141 A CA 1.274 53.357 52.037 0.076 0.000 0.614 141 A CB -1.305 17.715 19.000 0.034 0.000 0.826 141 A HN 0.653 nan 8.150 nan 0.000 0.442 142 A N -0.002 122.859 122.820 0.069 0.000 1.933 142 A HA 0.175 4.495 4.320 -0.000 0.000 0.218 142 A C 2.472 180.086 177.584 0.051 0.000 1.175 142 A CA 2.000 54.070 52.037 0.055 0.000 0.628 142 A CB -0.960 18.065 19.000 0.042 0.000 0.814 142 A HN 1.012 nan 8.150 nan 0.000 0.444 143 A N -1.395 121.458 122.820 0.054 0.000 1.902 143 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 143 A C 2.141 179.731 177.584 0.009 0.000 1.181 143 A CA 1.677 53.737 52.037 0.038 0.000 0.623 143 A CB -0.827 18.191 19.000 0.030 0.000 0.818 143 A HN 0.768 nan 8.150 nan 0.000 0.443 144 Y N 0.267 120.531 120.300 -0.059 0.000 2.181 144 Y HA -0.248 4.302 4.550 0.000 0.000 0.288 144 Y C 2.565 178.415 175.900 -0.084 0.000 1.146 144 Y CA 2.371 60.425 58.100 -0.077 0.000 1.164 144 Y CB -0.300 38.133 38.460 -0.045 0.000 0.982 144 Y HN 0.482 nan 8.280 nan 0.000 0.515 145 Q N 0.684 120.514 119.800 0.050 0.000 2.167 145 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 145 Q C 1.839 177.757 176.000 -0.137 0.000 0.970 145 Q CA 1.771 57.560 55.803 -0.023 0.000 0.855 145 Q CB -0.280 28.501 28.738 0.071 0.000 0.911 145 Q HN 0.831 nan 8.270 nan 0.000 0.438 146 E N 0.098 120.222 120.200 -0.128 0.000 2.481 146 E HA -0.006 4.344 4.350 -0.000 0.000 0.195 146 E C 0.047 176.507 176.600 -0.233 0.000 1.047 146 E CA -0.206 56.118 56.400 -0.127 0.000 0.867 146 E CB -0.111 29.562 29.700 -0.045 0.000 0.858 146 E HN 0.320 nan 8.360 nan 0.000 0.513 147 L N 2.275 123.272 121.223 -0.377 0.000 2.426 147 L HA 0.256 4.596 4.340 -0.000 0.000 0.271 147 L C -2.018 174.678 176.870 -0.290 0.000 1.169 147 L CA -2.159 52.415 54.840 -0.443 0.000 0.836 147 L CB -0.020 41.739 42.059 -0.501 0.000 1.112 147 L HN -0.109 nan 8.230 nan 0.000 0.465 148 P HA -0.054 nan 4.420 nan 0.000 0.267 148 P C 0.514 177.725 177.300 -0.148 0.000 1.200 148 P CA -0.081 62.937 63.100 -0.137 0.000 0.772 148 P CB 0.560 32.206 31.700 -0.090 0.000 0.855 149 E N 3.697 123.830 120.200 -0.111 0.000 2.097 149 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 149 E C -0.879 175.673 176.600 -0.081 0.000 1.000 149 E CA 1.866 58.206 56.400 -0.101 0.000 0.804 149 E CB -1.339 28.325 29.700 -0.060 0.000 0.740 149 E HN 0.374 nan 8.360 nan 0.000 0.454 150 P HA -0.136 nan 4.420 nan 0.000 0.218 150 P C 1.455 178.728 177.300 -0.044 0.000 1.149 150 P CA 0.804 63.883 63.100 -0.036 0.000 0.817 150 P CB -0.044 31.641 31.700 -0.025 0.000 0.785 151 L N -0.479 120.697 121.223 -0.078 0.000 2.109 151 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 151 L C 2.286 179.081 176.870 -0.126 0.000 1.086 151 L CA 1.627 56.410 54.840 -0.095 0.000 0.760 151 L CB -0.764 41.222 42.059 -0.123 0.000 0.910 151 L HN -0.211 nan 8.230 nan 0.000 0.437 152 R N -0.321 120.057 120.500 -0.204 0.000 2.091 152 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 152 R C 2.068 178.359 176.300 -0.015 0.000 1.136 152 R CA 1.841 57.787 56.100 -0.257 0.000 0.959 152 R CB -0.413 29.623 30.300 -0.441 0.000 0.856 152 R HN 0.536 nan 8.270 nan 0.000 0.437 153 E N 0.581 120.778 120.200 -0.006 0.000 2.106 153 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 153 E C 1.980 178.620 176.600 0.066 0.000 0.984 153 E CA 0.814 57.243 56.400 0.048 0.000 0.806 153 E CB -0.111 29.608 29.700 0.033 0.000 0.750 153 E HN 0.105 nan 8.360 nan 0.000 0.458 154 L N 1.197 122.446 121.223 0.044 0.000 2.017 154 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 154 L C 2.263 179.180 176.870 0.079 0.000 1.073 154 L CA 2.097 56.973 54.840 0.061 0.000 0.745 154 L CB -0.664 41.414 42.059 0.032 0.000 0.894 154 L HN 0.036 nan 8.230 nan 0.000 0.432 155 A N -0.765 122.095 122.820 0.065 0.000 1.908 155 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 155 A C 1.944 179.605 177.584 0.128 0.000 1.181 155 A CA 1.895 53.989 52.037 0.095 0.000 0.627 155 A CB -0.974 18.099 19.000 0.122 0.000 0.818 155 A HN 0.567 nan 8.150 nan 0.000 0.445 156 D N -0.357 120.140 120.400 0.161 0.000 2.271 156 D HA -0.121 4.519 4.640 -0.000 0.000 0.207 156 D C 1.633 178.013 176.300 0.132 0.000 0.983 156 D CA 1.348 55.430 54.000 0.138 0.000 0.878 156 D CB -0.127 40.761 40.800 0.146 0.000 0.920 156 D HN 0.577 nan 8.370 nan 0.000 0.479 157 K N -0.633 119.862 120.400 0.159 0.000 2.354 157 K HA 0.197 4.517 4.320 -0.000 0.000 0.194 157 K C 0.587 177.377 176.600 0.316 0.000 1.038 157 K CA -0.120 56.301 56.287 0.225 0.000 1.052 157 K CB 0.870 33.487 32.500 0.194 0.000 0.861 157 K HN 0.061 nan 8.250 nan 0.000 0.535 158 L N 0.700 122.063 121.223 0.235 0.000 2.395 158 L HA 0.225 4.565 4.340 -0.000 0.000 0.269 158 L C -0.646 176.365 176.870 0.235 0.000 1.133 158 L CA -0.507 54.501 54.840 0.279 0.000 0.812 158 L CB 0.416 42.567 42.059 0.154 0.000 1.125 158 L HN -0.022 nan 8.230 nan 0.000 0.452 159 W N 1.130 122.542 121.300 0.185 0.000 2.844 159 W HA 0.701 5.361 4.660 -0.000 0.000 0.340 159 W C -0.403 176.245 176.519 0.215 0.000 1.093 159 W CA -0.281 57.180 57.345 0.192 0.000 1.212 159 W CB 1.943 31.499 29.460 0.159 0.000 1.422 159 W HN 0.435 nan 8.180 nan 0.000 0.515 160 A N 1.501 124.563 122.820 0.402 0.000 2.413 160 A HA 0.837 5.157 4.320 -0.000 0.000 0.307 160 A C -1.554 176.287 177.584 0.428 0.000 1.087 160 A CA -0.779 51.470 52.037 0.353 0.000 0.750 160 A CB 1.219 20.372 19.000 0.256 0.000 1.296 160 A HN 0.367 nan 8.150 nan 0.000 0.423 161 V N 3.233 123.326 119.914 0.297 0.000 2.383 161 V HA 0.287 4.407 4.120 -0.000 0.000 0.275 161 V C -0.132 176.122 176.094 0.266 0.000 1.036 161 V CA -0.221 62.256 62.300 0.295 0.000 0.889 161 V CB 0.461 32.396 31.823 0.186 0.000 0.985 161 V HN 0.852 nan 8.190 nan 0.000 0.459 162 H N 2.648 121.868 119.070 0.249 0.000 2.472 162 H HA 0.661 5.217 4.556 -0.000 0.000 0.338 162 H C -0.251 175.242 175.328 0.275 0.000 1.133 162 H CA -0.330 55.895 56.048 0.295 0.000 1.216 162 H CB 2.161 32.158 29.762 0.391 0.000 1.497 162 H HN 0.630 nan 8.280 nan 0.000 0.500 163 S N 1.235 117.155 115.700 0.367 0.000 2.541 163 S HA 0.047 4.517 4.470 -0.000 0.000 0.271 163 S C 0.288 174.954 174.600 0.109 0.000 1.133 163 S CA -0.949 57.384 58.200 0.221 0.000 0.876 163 S CB 0.946 64.218 63.200 0.120 0.000 1.105 163 S HN 0.860 nan 8.310 nan 0.000 0.470 164 N N 2.424 120.984 118.700 -0.233 0.000 2.280 164 N HA 0.082 4.822 4.740 -0.000 0.000 0.192 164 N C 0.331 175.735 175.510 -0.177 0.000 1.109 164 N CA -0.203 52.556 53.050 -0.486 0.000 0.855 164 N CB 0.067 37.738 38.487 -1.360 0.000 0.974 164 N HN 0.709 nan 8.380 nan 0.000 0.482 192 Y N 3.880 124.171 120.300 -0.015 0.000 2.433 192 Y HA 0.703 5.253 4.550 -0.000 0.000 0.337 192 Y C -0.063 175.901 175.900 0.107 0.000 1.026 192 Y CA -0.409 57.741 58.100 0.083 0.000 1.037 192 Y CB 2.412 41.002 38.460 0.216 0.000 1.245 192 Y HN 0.681 nan 8.280 nan 0.000 0.443 193 E N 2.348 122.727 120.200 0.298 0.000 2.275 193 E HA 0.518 4.868 4.350 -0.000 0.000 0.270 193 E C -1.409 175.327 176.600 0.226 0.000 0.882 193 E CA -0.772 55.773 56.400 0.241 0.000 0.758 193 E CB 2.465 32.255 29.700 0.149 0.000 1.195 193 E HN 0.449 nan 8.360 nan 0.000 0.419 194 T N 2.072 116.759 114.554 0.221 0.000 2.893 194 T HA 0.270 4.620 4.350 -0.000 0.000 0.293 194 T C -0.902 173.851 174.700 0.088 0.000 1.027 194 T CA -0.813 61.336 62.100 0.082 0.000 0.988 194 T CB 1.451 70.288 68.868 -0.051 0.000 1.043 194 T HN 0.316 nan 8.240 nan 0.000 0.461 195 E N 2.520 122.762 120.200 0.070 0.000 2.146 195 E HA 0.319 4.669 4.350 -0.000 0.000 0.282 195 E C -0.566 176.172 176.600 0.229 0.000 0.989 195 E CA -0.744 55.822 56.400 0.277 0.000 0.799 195 E CB 0.863 30.779 29.700 0.360 0.000 1.088 195 E HN 0.492 nan 8.360 nan 0.000 0.397 196 H N 2.688 121.935 119.070 0.295 0.000 2.569 196 H HA 0.304 4.860 4.556 -0.000 0.000 0.357 196 H C -2.282 172.711 175.328 -0.558 0.000 1.153 196 H CA -2.326 53.669 56.048 -0.089 0.000 1.193 196 H CB 1.756 31.420 29.762 -0.162 0.000 1.602 196 H HN 0.350 nan 8.280 nan 0.000 0.523 197 P HA -0.042 nan 4.420 nan 0.000 0.268 197 P C 1.041 178.108 177.300 -0.388 0.000 1.205 197 P CA -0.020 62.353 63.100 -1.212 0.000 0.771 197 P CB 1.358 32.484 31.700 -0.957 0.000 0.858 198 V N 2.696 122.469 119.914 -0.235 0.000 2.594 198 V HA -0.126 3.994 4.120 -0.000 0.000 0.253 198 V C 1.211 177.278 176.094 -0.045 0.000 1.069 198 V CA 1.496 63.777 62.300 -0.032 0.000 1.082 198 V CB -0.158 31.685 31.823 0.032 0.000 0.680 198 V HN 0.347 nan 8.190 nan 0.000 0.469 199 V N 0.746 120.593 119.914 -0.111 0.000 2.448 199 V HA 0.437 4.557 4.120 -0.000 0.000 0.295 199 V C -0.014 175.978 176.094 -0.168 0.000 1.025 199 V CA -0.728 61.492 62.300 -0.133 0.000 0.859 199 V CB 1.777 33.516 31.823 -0.139 0.000 0.988 199 V HN 0.350 nan 8.190 nan 0.000 0.431 200 R N 3.551 123.960 120.500 -0.151 0.000 2.514 200 R HA 0.704 5.044 4.340 -0.000 0.000 0.301 200 R C -1.427 174.800 176.300 -0.121 0.000 0.962 200 R CA -0.510 55.519 56.100 -0.118 0.000 0.882 200 R CB 1.928 32.187 30.300 -0.069 0.000 1.143 200 R HN 0.519 nan 8.270 nan 0.000 0.452 201 V N 5.069 124.926 119.914 -0.095 0.000 2.385 201 V HA 0.102 4.222 4.120 -0.000 0.000 0.269 201 V C 0.462 176.543 176.094 -0.023 0.000 1.043 201 V CA -0.580 61.682 62.300 -0.065 0.000 0.906 201 V CB 0.743 32.535 31.823 -0.052 0.000 0.995 201 V HN 0.700 nan 8.190 nan 0.000 0.467 202 H N 9.295 128.318 119.070 -0.078 0.000 3.004 202 H HA 0.094 4.650 4.556 0.000 0.000 0.316 202 H C -1.530 173.765 175.328 -0.056 0.000 1.014 202 H CA -1.370 54.642 56.048 -0.059 0.000 1.454 202 H CB 1.888 31.621 29.762 -0.049 0.000 1.472 202 H HN 0.400 nan 8.280 nan 0.000 0.571 203 P HA -0.104 nan 4.420 nan 0.000 0.226 203 P C 1.181 178.521 177.300 0.066 0.000 1.153 203 P CA 0.661 63.730 63.100 -0.051 0.000 0.777 203 P CB 0.659 32.273 31.700 -0.143 0.000 0.794 204 I N 0.045 120.785 120.570 0.284 0.000 2.899 204 I HA -0.031 4.139 4.170 -0.000 0.000 0.257 204 I C 2.318 178.500 176.117 0.108 0.000 1.115 204 I CA 1.438 62.853 61.300 0.192 0.000 1.451 204 I CB -1.696 36.433 38.000 0.215 0.000 1.251 204 I HN 0.038 nan 8.210 nan 0.000 0.456 205 S N 0.301 116.047 115.700 0.077 0.000 2.503 205 S HA 0.206 4.676 4.470 -0.000 0.000 0.217 205 S C 1.789 176.372 174.600 -0.029 0.000 0.999 205 S CA 0.605 58.753 58.200 -0.087 0.000 0.914 205 S CB 0.240 63.260 63.200 -0.299 0.000 0.782 205 S HN 0.577 nan 8.310 nan 0.000 0.520 206 G N 1.097 109.921 108.800 0.040 0.000 2.184 206 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.264 206 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.264 206 G C -0.192 174.704 174.900 -0.007 0.000 0.975 206 G CA 0.332 45.442 45.100 0.017 0.000 0.642 206 G HN 0.622 nan 8.290 nan 0.000 0.536 207 E N 0.653 120.840 120.200 -0.021 0.000 2.376 207 E HA 0.343 4.693 4.350 -0.000 0.000 0.266 207 E C 0.839 177.399 176.600 -0.066 0.000 1.009 207 E CA -0.261 56.112 56.400 -0.045 0.000 0.902 207 E CB 0.486 30.143 29.700 -0.072 0.000 0.972 207 E HN 0.383 nan 8.360 nan 0.000 0.439 208 R N 1.265 121.660 120.500 -0.174 0.000 2.441 208 R HA 0.489 4.829 4.340 -0.000 0.000 0.284 208 R C -0.625 175.465 176.300 -0.351 0.000 1.070 208 R CA -0.196 55.663 56.100 -0.402 0.000 1.047 208 R CB 1.129 30.886 30.300 -0.905 0.000 1.016 208 R HN 0.462 nan 8.270 nan 0.000 0.477 209 A N 3.266 125.927 122.820 -0.264 0.000 2.486 209 A HA 0.418 4.738 4.320 -0.000 0.000 0.300 209 A C -0.798 176.756 177.584 -0.051 0.000 1.048 209 A CA -0.811 51.180 52.037 -0.076 0.000 0.696 209 A CB 1.092 20.107 19.000 0.024 0.000 1.278 209 A HN 0.589 nan 8.150 nan 0.000 0.405 210 L N 1.213 122.461 121.223 0.041 0.000 2.426 210 L HA 0.322 4.662 4.340 -0.000 0.000 0.271 210 L C 0.685 177.582 176.870 0.045 0.000 1.169 210 L CA 0.143 55.013 54.840 0.050 0.000 0.836 210 L CB 0.802 42.895 42.059 0.057 0.000 1.112 210 L HN 0.860 nan 8.230 nan 0.000 0.465 211 Q N 4.074 123.907 119.800 0.054 0.000 2.607 211 Q HA 0.523 4.863 4.340 -0.000 0.000 0.247 211 Q C -1.127 174.992 176.000 0.199 0.000 1.033 211 Q CA -0.121 55.731 55.803 0.081 0.000 0.769 211 Q CB 0.683 29.432 28.738 0.018 0.000 1.169 211 Q HN 0.660 nan 8.270 nan 0.000 0.508 212 L N 0.845 122.186 121.223 0.197 0.000 3.136 212 L HA 0.816 5.156 4.340 -0.000 0.000 0.225 212 L C 0.546 177.596 176.870 0.300 0.000 2.010 212 L CA -0.480 54.504 54.840 0.240 0.000 2.244 212 L CB 0.307 42.392 42.059 0.043 0.000 2.217 212 L HN 0.693 nan 8.230 nan 0.000 0.579 213 G N -0.927 108.061 108.800 0.313 0.000 2.760 213 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.246 213 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.246 213 G C 0.274 175.390 174.900 0.359 0.000 1.359 213 G CA 0.395 45.708 45.100 0.356 0.000 0.861 213 G HN 0.866 nan 8.290 nan 0.000 0.541 214 H N -0.343 118.790 119.070 0.106 0.000 2.426 214 H HA -0.085 4.471 4.556 -0.000 0.000 0.298 214 H C 2.362 177.564 175.328 -0.211 0.000 1.107 214 H CA 2.426 58.399 56.048 -0.125 0.000 1.298 214 H CB -0.073 29.487 29.762 -0.338 0.000 1.377 214 H HN 0.420 nan 8.280 nan 0.000 0.519 215 F N 0.612 120.615 119.950 0.087 0.000 2.661 215 F HA 0.026 4.553 4.527 0.000 0.000 0.298 215 F C 1.225 176.961 175.800 -0.107 0.000 1.137 215 F CA 0.007 58.028 58.000 0.035 0.000 1.454 215 F CB -0.221 38.977 39.000 0.332 0.000 1.103 215 F HN -0.154 nan 8.300 nan 0.000 0.577 216 V N 1.986 121.826 119.914 -0.123 0.000 2.540 216 V HA -0.116 4.004 4.120 -0.000 0.000 0.297 216 V C 1.421 177.355 176.094 -0.268 0.000 1.024 216 V CA 0.324 62.424 62.300 -0.332 0.000 1.105 216 V CB 0.962 32.618 31.823 -0.278 0.000 0.938 216 V HN 0.273 nan 8.190 nan 0.000 0.482 217 K N 5.567 125.880 120.400 -0.145 0.000 2.168 217 K HA 0.169 4.489 4.320 -0.000 0.000 0.201 217 K C 0.720 177.252 176.600 -0.114 0.000 1.049 217 K CA 0.391 56.610 56.287 -0.114 0.000 0.974 217 K CB 0.395 32.885 32.500 -0.017 0.000 0.792 217 K HN 0.832 nan 8.250 nan 0.000 0.463 218 R N -0.212 120.257 120.500 -0.052 0.000 2.728 218 R HA 0.248 4.588 4.340 -0.000 0.000 0.274 218 R C -1.267 175.084 176.300 0.085 0.000 1.032 218 R CA -0.883 55.214 56.100 -0.004 0.000 0.866 218 R CB 0.408 30.728 30.300 0.034 0.000 1.263 218 R HN -0.167 nan 8.270 nan 0.000 0.475 219 I N 1.840 122.489 120.570 0.133 0.000 2.371 219 I HA 0.220 4.390 4.170 -0.000 0.000 0.290 219 I C 0.535 176.839 176.117 0.311 0.000 1.028 219 I CA -0.483 60.946 61.300 0.215 0.000 1.345 219 I CB 0.966 39.050 38.000 0.139 0.000 1.407 219 I HN 0.631 nan 8.210 nan 0.000 0.501 220 K N 4.110 124.708 120.400 0.330 0.000 2.451 220 K HA 0.300 4.620 4.320 -0.000 0.000 0.280 220 K C 1.004 177.784 176.600 0.300 0.000 1.020 220 K CA 0.951 57.406 56.287 0.281 0.000 1.008 220 K CB 0.358 33.022 32.500 0.273 0.000 0.917 220 K HN 0.917 nan 8.250 nan 0.000 0.478 221 G N 2.494 111.368 108.800 0.123 0.000 2.176 221 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.232 221 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.232 221 G C -0.854 173.799 174.900 -0.411 0.000 0.986 221 G CA -0.013 45.018 45.100 -0.115 0.000 0.643 221 G HN 0.548 nan 8.290 nan 0.000 0.522 222 Y N 1.060 121.404 120.300 0.072 0.000 2.536 222 Y HA 0.640 5.190 4.550 -0.000 0.000 0.347 222 Y C 0.974 176.908 175.900 0.057 0.000 1.000 222 Y CA -0.387 57.755 58.100 0.069 0.000 1.051 222 Y CB 1.774 40.286 38.460 0.087 0.000 1.259 222 Y HN 0.394 nan 8.280 nan 0.000 0.468 223 S N 0.827 116.631 115.700 0.174 0.000 2.587 223 S HA 0.033 4.503 4.470 -0.000 0.000 0.260 223 S C 0.875 175.553 174.600 0.130 0.000 1.353 223 S CA -0.450 57.822 58.200 0.120 0.000 0.995 223 S CB 0.501 63.762 63.200 0.102 0.000 0.912 223 S HN 0.645 nan 8.310 nan 0.000 0.568 224 L N 1.562 122.833 121.223 0.080 0.000 2.083 224 L HA 0.024 4.364 4.340 -0.000 0.000 0.209 224 L C 2.865 179.764 176.870 0.047 0.000 1.083 224 L CA 2.257 57.128 54.840 0.052 0.000 0.752 224 L CB -1.676 40.396 42.059 0.021 0.000 0.899 224 L HN 0.978 nan 8.230 nan 0.000 0.433 225 A N -0.847 122.013 122.820 0.067 0.000 1.877 225 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 225 A C 2.038 179.709 177.584 0.145 0.000 1.186 225 A CA 1.945 54.028 52.037 0.076 0.000 0.620 225 A CB -0.650 18.419 19.000 0.115 0.000 0.822 225 A HN 0.392 nan 8.150 nan 0.000 0.443 226 D N -0.744 119.770 120.400 0.190 0.000 2.117 226 D HA -0.093 4.547 4.640 -0.000 0.000 0.198 226 D C 2.286 178.675 176.300 0.147 0.000 0.982 226 D CA 1.499 55.634 54.000 0.224 0.000 0.828 226 D CB -0.386 40.582 40.800 0.280 0.000 0.967 226 D HN 0.397 nan 8.370 nan 0.000 0.464 227 S N -0.007 115.774 115.700 0.135 0.000 2.370 227 S HA -0.237 4.233 4.470 -0.000 0.000 0.226 227 S C 1.907 176.551 174.600 0.074 0.000 1.033 227 S CA 1.436 59.688 58.200 0.087 0.000 1.011 227 S CB -0.103 63.160 63.200 0.106 0.000 0.852 227 S HN 0.201 nan 8.310 nan 0.000 0.457 228 Q N -0.543 119.269 119.800 0.021 0.000 2.050 228 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 228 Q C 2.235 178.235 176.000 0.000 0.000 0.980 228 Q CA 1.835 57.620 55.803 -0.031 0.000 0.840 228 Q CB -0.231 28.414 28.738 -0.154 0.000 0.898 228 Q HN 0.675 nan 8.270 nan 0.000 0.424 229 H N 0.077 119.192 119.070 0.075 0.000 2.321 229 H HA -0.109 4.447 4.556 0.000 0.000 0.300 229 H C 2.182 177.540 175.328 0.049 0.000 1.087 229 H CA 1.285 57.367 56.048 0.057 0.000 1.319 229 H CB -0.192 29.592 29.762 0.038 0.000 1.379 229 H HN 0.244 nan 8.280 nan 0.000 0.501 230 L N -0.452 120.860 121.223 0.147 0.000 2.046 230 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 230 L C 2.564 179.480 176.870 0.077 0.000 1.077 230 L CA 1.061 55.933 54.840 0.053 0.000 0.747 230 L CB -0.536 41.477 42.059 -0.076 0.000 0.896 230 L HN 0.113 nan 8.230 nan 0.000 0.432 231 F N 0.913 120.853 119.950 -0.018 0.000 2.102 231 F HA -0.222 4.305 4.527 0.000 0.000 0.298 231 F C 2.473 178.273 175.800 -0.001 0.000 1.105 231 F CA 1.297 59.290 58.000 -0.012 0.000 1.239 231 F CB -0.229 38.758 39.000 -0.021 0.000 0.991 231 F HN -0.007 nan 8.300 nan 0.000 0.474 232 A N 0.021 122.934 122.820 0.156 0.000 1.883 232 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 232 A C 2.317 179.873 177.584 -0.045 0.000 1.186 232 A CA 2.161 54.230 52.037 0.053 0.000 0.624 232 A CB -1.456 17.605 19.000 0.102 0.000 0.822 232 A HN 0.295 nan 8.150 nan 0.000 0.444 233 V N 0.012 119.929 119.914 0.005 0.000 2.255 233 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 233 V C 2.606 178.719 176.094 0.032 0.000 1.051 233 V CA 2.228 64.542 62.300 0.022 0.000 1.018 233 V CB -0.770 31.084 31.823 0.051 0.000 0.641 233 V HN 0.579 nan 8.190 nan 0.000 0.445 234 L N -0.680 120.508 121.223 -0.059 0.000 2.044 234 L HA -0.171 4.169 4.340 -0.000 0.000 0.205 234 L C 2.618 179.381 176.870 -0.179 0.000 1.075 234 L CA 1.636 56.431 54.840 -0.075 0.000 0.747 234 L CB -0.627 41.365 42.059 -0.112 0.000 0.903 234 L HN 0.342 nan 8.230 nan 0.000 0.435 235 Q N 0.626 120.167 119.800 -0.431 0.000 2.170 235 Q HA -0.128 4.212 4.340 -0.000 0.000 0.203 235 Q C 2.038 177.841 176.000 -0.327 0.000 0.976 235 Q CA 1.781 57.281 55.803 -0.506 0.000 0.858 235 Q CB -0.405 27.745 28.738 -0.980 0.000 0.907 235 Q HN 0.398 nan 8.270 nan 0.000 0.433 236 G N -0.765 107.885 108.800 -0.250 0.000 2.422 236 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 236 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 236 G C 1.197 175.915 174.900 -0.303 0.000 1.140 236 G CA 0.762 45.713 45.100 -0.250 0.000 0.775 236 G HN 0.443 nan 8.290 nan 0.000 0.545 237 H N -0.099 118.865 119.070 -0.178 0.000 2.423 237 H HA 0.001 4.557 4.556 -0.000 0.000 0.297 237 H C 2.795 178.015 175.328 -0.180 0.000 1.075 237 H CA 1.115 57.072 56.048 -0.152 0.000 1.342 237 H CB -0.037 29.652 29.762 -0.121 0.000 1.395 237 H HN 0.192 nan 8.280 nan 0.000 0.530 238 V N 0.960 120.798 119.914 -0.127 0.000 2.287 238 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 238 V C 2.557 178.418 176.094 -0.388 0.000 1.053 238 V CA 2.396 64.562 62.300 -0.223 0.000 1.027 238 V CB -0.716 30.948 31.823 -0.265 0.000 0.646 238 V HN 0.592 nan 8.190 nan 0.000 0.447 239 T N -2.364 111.883 114.554 -0.513 0.000 3.107 239 T HA 0.083 4.433 4.350 -0.000 0.000 0.249 239 T C 0.894 175.387 174.700 -0.345 0.000 1.096 239 T CA -0.284 61.407 62.100 -0.683 0.000 1.012 239 T CB -0.247 68.084 68.868 -0.895 0.000 0.977 239 T HN 0.336 nan 8.240 nan 0.000 0.527 240 R N 0.871 121.224 120.500 -0.244 0.000 2.583 240 R HA 0.148 4.488 4.340 -0.000 0.000 0.274 240 R C 1.184 177.424 176.300 -0.100 0.000 0.998 240 R CA -0.130 55.875 56.100 -0.158 0.000 1.081 240 R CB 0.165 30.382 30.300 -0.139 0.000 0.940 240 R HN 0.330 nan 8.270 nan 0.000 0.413 241 L N 3.275 124.463 121.223 -0.060 0.000 2.079 241 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 241 L C 1.688 178.561 176.870 0.004 0.000 1.081 241 L CA 1.408 56.239 54.840 -0.016 0.000 0.752 241 L CB -0.186 41.869 42.059 -0.006 0.000 0.896 241 L HN 0.713 nan 8.230 nan 0.000 0.433 242 E N -0.118 120.079 120.200 -0.005 0.000 2.333 242 E HA -0.147 4.203 4.350 -0.000 0.000 0.198 242 E C 1.121 177.735 176.600 0.023 0.000 1.007 242 E CA 0.640 57.046 56.400 0.011 0.000 0.845 242 E CB -0.112 29.592 29.700 0.006 0.000 0.766 242 E HN 0.370 nan 8.360 nan 0.000 0.507 243 N N 0.164 118.870 118.700 0.009 0.000 2.251 243 N HA 0.031 4.771 4.740 -0.000 0.000 0.217 243 N C -0.424 175.119 175.510 0.056 0.000 1.124 243 N CA 0.332 53.395 53.050 0.022 0.000 0.843 243 N CB 0.732 39.213 38.487 -0.010 0.000 1.024 243 N HN 0.169 nan 8.380 nan 0.000 0.501 244 T N -3.296 111.310 114.554 0.086 0.000 2.916 244 T HA 0.654 5.004 4.350 -0.000 0.000 0.292 244 T C -0.563 174.261 174.700 0.206 0.000 1.064 244 T CA -0.854 61.351 62.100 0.176 0.000 1.011 244 T CB 2.439 71.428 68.868 0.201 0.000 1.152 244 T HN -0.211 nan 8.240 nan 0.000 0.510 245 V N 0.565 120.663 119.914 0.307 0.000 2.760 245 V HA 0.768 4.888 4.120 -0.000 0.000 0.309 245 V C -1.085 175.233 176.094 0.374 0.000 1.077 245 V CA -1.024 61.455 62.300 0.298 0.000 0.910 245 V CB 2.031 34.042 31.823 0.314 0.000 1.008 245 V HN 1.136 nan 8.190 nan 0.000 0.424 246 R N 6.177 126.829 120.500 0.252 0.000 2.445 246 R HA 0.432 4.772 4.340 -0.000 0.000 0.308 246 R C -1.549 174.855 176.300 0.174 0.000 0.961 246 R CA -0.640 55.587 56.100 0.212 0.000 0.862 246 R CB 1.301 31.656 30.300 0.092 0.000 1.144 246 R HN 0.825 nan 8.270 nan 0.000 0.447 247 W N 6.448 127.725 121.300 -0.038 0.000 2.475 247 W HA 0.370 5.030 4.660 -0.000 0.000 0.317 247 W C -1.070 175.263 176.519 -0.309 0.000 1.046 247 W CA -1.049 56.094 57.345 -0.337 0.000 1.215 247 W CB 1.434 30.562 29.460 -0.554 0.000 1.335 247 W HN 0.517 nan 8.180 nan 0.000 0.471 248 R N 5.319 125.334 120.500 -0.807 0.000 2.202 248 R HA 0.194 4.534 4.340 -0.000 0.000 0.334 248 R C -0.939 174.991 176.300 -0.617 0.000 1.036 248 R CA -0.358 55.431 56.100 -0.518 0.000 0.878 248 R CB 0.506 30.568 30.300 -0.395 0.000 1.067 248 R HN 0.426 nan 8.270 nan 0.000 0.457 249 W N 3.034 124.259 121.300 -0.126 0.000 2.261 249 W HA 0.224 4.884 4.660 0.000 0.000 0.323 249 W C 0.212 176.735 176.519 0.007 0.000 1.243 249 W CA -0.125 57.277 57.345 0.095 0.000 1.210 249 W CB 0.866 30.438 29.460 0.186 0.000 1.149 249 W HN 0.421 nan 8.180 nan 0.000 0.562 250 E N 1.299 121.710 120.200 0.350 0.000 2.288 250 E HA 0.557 4.907 4.350 -0.000 0.000 0.268 250 E C -0.632 176.118 176.600 0.251 0.000 0.885 250 E CA -1.159 55.364 56.400 0.205 0.000 0.767 250 E CB 1.814 31.584 29.700 0.115 0.000 1.220 250 E HN 0.478 nan 8.360 nan 0.000 0.427 251 A N 1.067 123.978 122.820 0.151 0.000 2.565 251 A HA 0.383 4.703 4.320 -0.000 0.000 0.237 251 A C 1.198 178.866 177.584 0.139 0.000 1.053 251 A CA 1.148 53.258 52.037 0.122 0.000 0.755 251 A CB -0.555 18.482 19.000 0.062 0.000 0.980 251 A HN 0.908 nan 8.150 nan 0.000 0.506 252 G N 1.837 110.718 108.800 0.134 0.000 2.175 252 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 252 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 252 G C -0.065 174.957 174.900 0.204 0.000 0.982 252 G CA 0.319 45.489 45.100 0.116 0.000 0.641 252 G HN 0.845 nan 8.290 nan 0.000 0.527 253 D N 0.087 120.698 120.400 0.351 0.000 2.341 253 D HA 0.548 5.188 4.640 -0.000 0.000 0.245 253 D C 0.267 176.868 176.300 0.501 0.000 1.106 253 D CA 0.177 54.468 54.000 0.484 0.000 0.905 253 D CB 1.841 43.108 40.800 0.779 0.000 1.202 253 D HN 0.198 nan 8.370 nan 0.000 0.426 254 V N 1.168 121.326 119.914 0.407 0.000 2.638 254 V HA 0.677 4.797 4.120 -0.000 0.000 0.306 254 V C -0.216 176.069 176.094 0.317 0.000 1.052 254 V CA -0.877 61.648 62.300 0.375 0.000 0.885 254 V CB 1.757 33.680 31.823 0.168 0.000 0.999 254 V HN 0.672 nan 8.190 nan 0.000 0.424 255 A N 5.988 129.030 122.820 0.371 0.000 2.337 255 A HA 0.952 5.272 4.320 -0.000 0.000 0.329 255 A C -0.851 176.816 177.584 0.139 0.000 1.146 255 A CA -0.550 51.518 52.037 0.050 0.000 0.800 255 A CB 0.906 19.961 19.000 0.093 0.000 1.220 255 A HN 0.763 nan 8.150 nan 0.000 0.472 256 I N 1.586 122.114 120.570 -0.070 0.000 2.498 256 I HA 0.550 4.720 4.170 -0.000 0.000 0.290 256 I C -0.819 175.249 176.117 -0.082 0.000 1.032 256 I CA -0.393 60.881 61.300 -0.043 0.000 1.073 256 I CB 1.627 39.650 38.000 0.038 0.000 1.251 256 I HN 0.939 nan 8.210 nan 0.000 0.426 257 W N 4.274 125.477 121.300 -0.162 0.000 2.962 257 W HA 0.581 5.241 4.660 0.000 0.000 0.341 257 W C -1.088 175.420 176.519 -0.018 0.000 1.155 257 W CA -0.951 56.289 57.345 -0.175 0.000 1.165 257 W CB 0.589 29.959 29.460 -0.150 0.000 1.435 257 W HN 0.269 nan 8.180 nan 0.000 0.546 258 D N 2.015 122.549 120.400 0.224 0.000 2.441 258 D HA 0.041 4.681 4.640 -0.000 0.000 0.221 258 D C 0.564 177.069 176.300 0.341 0.000 1.156 258 D CA 0.023 54.137 54.000 0.190 0.000 0.896 258 D CB 0.429 41.334 40.800 0.175 0.000 1.028 258 D HN 0.613 nan 8.370 nan 0.000 0.509 259 N N 2.873 121.763 118.700 0.316 0.000 2.519 259 N HA -0.088 4.652 4.740 -0.000 0.000 0.186 259 N C 1.191 176.919 175.510 0.363 0.000 1.062 259 N CA 0.802 54.117 53.050 0.441 0.000 0.910 259 N CB 0.199 38.907 38.487 0.368 0.000 0.958 259 N HN 0.336 nan 8.380 nan 0.000 0.445 260 R N -1.082 119.576 120.500 0.263 0.000 2.275 260 R HA 0.223 4.563 4.340 -0.000 0.000 0.199 260 R C 0.487 176.921 176.300 0.225 0.000 0.989 260 R CA 0.868 57.090 56.100 0.205 0.000 1.016 260 R CB 0.397 30.680 30.300 -0.029 0.000 0.918 260 R HN 0.127 nan 8.270 nan 0.000 0.473 261 A N 0.896 123.869 122.820 0.256 0.000 2.592 261 A HA 0.168 4.488 4.320 -0.000 0.000 0.290 261 A C 0.017 177.726 177.584 0.208 0.000 0.998 261 A CA -0.358 51.803 52.037 0.207 0.000 0.983 261 A CB 0.435 19.546 19.000 0.186 0.000 1.240 261 A HN 0.184 nan 8.150 nan 0.000 0.535 262 T N -3.211 111.505 114.554 0.269 0.000 2.865 262 T HA 0.743 5.093 4.350 -0.000 0.000 0.294 262 T C -0.752 174.120 174.700 0.287 0.000 1.119 262 T CA -0.636 61.645 62.100 0.302 0.000 1.007 262 T CB 1.700 70.829 68.868 0.435 0.000 1.225 262 T HN 0.205 nan 8.240 nan 0.000 0.515 263 Q N 0.123 120.092 119.800 0.282 0.000 2.496 263 Q HA 0.554 4.894 4.340 -0.000 0.000 0.286 263 Q C -0.952 175.211 176.000 0.271 0.000 1.103 263 Q CA -1.121 54.827 55.803 0.243 0.000 0.813 263 Q CB 2.143 31.038 28.738 0.262 0.000 1.444 263 Q HN 0.937 nan 8.270 nan 0.000 0.443 264 H N -1.167 117.809 119.070 -0.157 0.000 2.990 264 H HA 0.534 5.090 4.556 -0.000 0.000 0.343 264 H C -1.933 173.011 175.328 -0.640 0.000 1.270 264 H CA -0.732 54.988 56.048 -0.547 0.000 1.118 264 H CB 1.476 30.447 29.762 -1.317 0.000 1.861 264 H HN 0.713 nan 8.280 nan 0.000 0.544 265 Y N 0.692 120.418 120.300 -0.958 0.000 2.441 265 Y HA 0.572 5.122 4.550 0.000 0.000 0.334 265 Y C -1.640 173.930 175.900 -0.549 0.000 1.061 265 Y CA -0.521 57.034 58.100 -0.908 0.000 1.032 265 Y CB 1.846 39.299 38.460 -1.677 0.000 1.266 265 Y HN 1.020 nan 8.280 nan 0.000 0.441 266 A N 5.557 128.213 122.820 -0.273 0.000 2.252 266 A HA 0.629 4.949 4.320 -0.000 0.000 0.309 266 A C -1.075 176.513 177.584 0.006 0.000 1.285 266 A CA -0.619 51.376 52.037 -0.070 0.000 0.900 266 A CB 0.101 19.081 19.000 -0.034 0.000 1.157 266 A HN 0.579 nan 8.150 nan 0.000 0.536 267 V N 3.050 123.077 119.914 0.187 0.000 2.479 267 V HA 0.049 4.169 4.120 -0.000 0.000 0.281 267 V C 0.382 176.617 176.094 0.236 0.000 1.031 267 V CA 0.172 62.621 62.300 0.249 0.000 1.038 267 V CB 0.948 32.891 31.823 0.200 0.000 0.981 267 V HN 0.876 nan 8.190 nan 0.000 0.478 268 D N 3.883 124.351 120.400 0.113 0.000 2.781 268 D HA 0.146 4.786 4.640 -0.000 0.000 0.254 268 D C 0.482 176.731 176.300 -0.084 0.000 1.213 268 D CA -0.468 53.511 54.000 -0.036 0.000 0.994 268 D CB 0.303 41.019 40.800 -0.141 0.000 1.019 268 D HN 0.722 nan 8.370 nan 0.000 0.514 269 D N -0.093 120.336 120.400 0.049 0.000 2.479 269 D HA -0.044 4.596 4.640 -0.000 0.000 0.218 269 D C 0.710 177.048 176.300 0.063 0.000 1.177 269 D CA -0.269 53.753 54.000 0.037 0.000 0.830 269 D CB -0.904 39.950 40.800 0.089 0.000 1.014 269 D HN 0.533 nan 8.370 nan 0.000 0.503 270 Y N -1.902 118.402 120.300 0.008 0.000 2.467 270 Y HA 0.536 5.086 4.550 -0.000 0.000 0.250 270 Y C 1.497 177.398 175.900 0.001 0.000 1.155 270 Y CA -0.576 57.529 58.100 0.008 0.000 1.249 270 Y CB 0.185 38.653 38.460 0.013 0.000 1.146 270 Y HN 0.033 nan 8.280 nan 0.000 0.524 271 G N 1.950 110.600 108.800 -0.249 0.000 2.596 271 G HA2 -0.458 3.502 3.960 -0.000 0.000 0.304 271 G HA3 -0.458 3.502 3.960 -0.000 0.000 0.304 271 G C 1.020 175.853 174.900 -0.111 0.000 1.189 271 G CA 1.586 46.590 45.100 -0.159 0.000 0.986 271 G HN 0.878 nan 8.290 nan 0.000 0.548 272 T N -0.768 113.782 114.554 -0.007 0.000 3.122 272 T HA 0.414 4.764 4.350 -0.000 0.000 0.250 272 T C 0.899 175.656 174.700 0.096 0.000 1.067 272 T CA 1.072 63.190 62.100 0.029 0.000 0.966 272 T CB 0.116 68.992 68.868 0.013 0.000 1.002 272 T HN 0.711 nan 8.240 nan 0.000 0.542 273 Q N 2.816 122.714 119.800 0.162 0.000 2.274 273 Q HA 0.208 4.548 4.340 -0.000 0.000 0.280 273 Q C -2.483 173.627 176.000 0.184 0.000 1.047 273 Q CA -1.602 54.298 55.803 0.162 0.000 0.907 273 Q CB 0.140 28.979 28.738 0.169 0.000 1.171 273 Q HN 0.273 nan 8.270 nan 0.000 0.381 274 P HA 0.007 nan 4.420 nan 0.000 0.265 274 P C -0.939 176.351 177.300 -0.016 0.000 1.193 274 P CA 0.260 63.392 63.100 0.054 0.000 0.765 274 P CB 0.534 32.249 31.700 0.025 0.000 0.823 275 R N 3.613 124.088 120.500 -0.042 0.000 2.502 275 R HA 0.575 4.915 4.340 -0.000 0.000 0.298 275 R C -1.437 174.797 176.300 -0.110 0.000 1.018 275 R CA -0.508 55.486 56.100 -0.176 0.000 0.899 275 R CB 0.779 30.820 30.300 -0.430 0.000 1.181 275 R HN 0.440 nan 8.270 nan 0.000 0.444 276 I N 5.760 126.256 120.570 -0.124 0.000 2.478 276 I HA 0.358 4.528 4.170 -0.000 0.000 0.287 276 I C -0.462 175.575 176.117 -0.134 0.000 1.042 276 I CA -1.059 60.186 61.300 -0.091 0.000 1.067 276 I CB 2.087 40.057 38.000 -0.049 0.000 1.233 276 I HN 0.356 nan 8.210 nan 0.000 0.431 277 V N 2.870 122.705 119.914 -0.132 0.000 2.914 277 V HA 0.707 4.827 4.120 -0.000 0.000 0.314 277 V C -0.659 175.401 176.094 -0.057 0.000 1.084 277 V CA -0.851 61.356 62.300 -0.155 0.000 0.963 277 V CB 2.242 33.905 31.823 -0.267 0.000 1.025 277 V HN 0.722 nan 8.190 nan 0.000 0.432 278 R N 1.555 122.039 120.500 -0.026 0.000 2.561 278 R HA 0.696 5.036 4.340 -0.000 0.000 0.297 278 R C -0.823 175.507 176.300 0.051 0.000 0.969 278 R CA -0.713 55.398 56.100 0.018 0.000 0.879 278 R CB 2.608 32.918 30.300 0.017 0.000 1.178 278 R HN 0.896 nan 8.270 nan 0.000 0.445 279 R N 2.342 122.882 120.500 0.066 0.000 2.534 279 R HA 0.495 4.835 4.340 -0.000 0.000 0.301 279 R C -1.392 174.942 176.300 0.056 0.000 0.961 279 R CA -0.577 55.570 56.100 0.078 0.000 0.871 279 R CB 1.671 32.041 30.300 0.116 0.000 1.170 279 R HN 0.335 nan 8.270 nan 0.000 0.446 280 V N 3.173 123.101 119.914 0.022 0.000 2.459 280 V HA 0.426 4.546 4.120 -0.000 0.000 0.295 280 V C -0.253 175.792 176.094 -0.082 0.000 1.029 280 V CA -0.655 61.642 62.300 -0.005 0.000 0.874 280 V CB 1.948 33.766 31.823 -0.008 0.000 0.985 280 V HN 0.824 nan 8.190 nan 0.000 0.438 281 T N 6.129 120.638 114.554 -0.076 0.000 2.824 281 T HA 0.673 5.023 4.350 -0.000 0.000 0.280 281 T C -0.391 174.218 174.700 -0.151 0.000 0.995 281 T CA -0.324 61.708 62.100 -0.114 0.000 1.009 281 T CB 0.999 69.845 68.868 -0.037 0.000 0.955 281 T HN 0.372 nan 8.240 nan 0.000 0.452 282 L N 2.320 123.436 121.223 -0.178 0.000 2.317 282 L HA 0.680 5.020 4.340 -0.000 0.000 0.281 282 L C 0.718 177.496 176.870 -0.154 0.000 1.024 282 L CA -1.298 53.428 54.840 -0.189 0.000 0.810 282 L CB 1.211 43.147 42.059 -0.205 0.000 1.240 282 L HN 0.671 nan 8.230 nan 0.000 0.427 283 A N 2.050 124.776 122.820 -0.156 0.000 2.511 283 A HA 0.545 4.865 4.320 -0.000 0.000 0.242 283 A C 0.508 178.008 177.584 -0.141 0.000 1.069 283 A CA 0.482 52.439 52.037 -0.133 0.000 0.763 283 A CB 0.174 19.099 19.000 -0.126 0.000 1.001 283 A HN 0.855 nan 8.150 nan 0.000 0.498 284 G N 1.085 109.792 108.800 -0.154 0.000 3.075 284 G HA2 0.613 4.573 3.960 -0.000 0.000 0.253 284 G HA3 0.613 4.573 3.960 -0.000 0.000 0.253 284 G C -0.809 173.961 174.900 -0.217 0.000 1.353 284 G CA -0.596 44.383 45.100 -0.201 0.000 1.051 284 G HN 0.706 nan 8.290 nan 0.000 0.553 285 E N -1.237 118.806 120.200 -0.262 0.000 2.243 285 E HA 0.505 4.855 4.350 -0.000 0.000 0.260 285 E C -0.400 176.047 176.600 -0.255 0.000 0.985 285 E CA -0.778 55.493 56.400 -0.215 0.000 0.858 285 E CB 1.810 31.399 29.700 -0.186 0.000 1.210 285 E HN 0.205 nan 8.360 nan 0.000 0.411 286 V N 3.003 122.821 119.914 -0.161 0.000 2.529 286 V HA 0.134 4.254 4.120 -0.000 0.000 0.292 286 V C -2.048 173.971 176.094 -0.124 0.000 1.028 286 V CA -1.222 61.009 62.300 -0.116 0.000 1.074 286 V CB 0.065 31.863 31.823 -0.043 0.000 0.958 286 V HN 0.562 nan 8.190 nan 0.000 0.481 287 P HA 0.180 nan 4.420 nan 0.000 0.269 287 P C -0.793 176.488 177.300 -0.032 0.000 1.209 287 P CA -0.017 63.025 63.100 -0.096 0.000 0.776 287 P CB 0.528 32.208 31.700 -0.034 0.000 0.876 288 V N 2.785 122.670 119.914 -0.049 0.000 2.448 288 V HA 0.566 4.686 4.120 -0.000 0.000 0.295 288 V C 0.964 177.038 176.094 -0.034 0.000 1.025 288 V CA -0.483 61.809 62.300 -0.013 0.000 0.859 288 V CB 1.345 33.158 31.823 -0.016 0.000 0.988 288 V HN 0.737 nan 8.190 nan 0.000 0.431 289 G N 2.424 111.219 108.800 -0.009 0.000 2.588 289 G HA2 0.359 4.319 3.960 -0.000 0.000 0.278 289 G HA3 0.359 4.319 3.960 -0.000 0.000 0.278 289 G C 1.058 175.960 174.900 0.003 0.000 1.307 289 G CA -0.253 44.827 45.100 -0.033 0.000 1.016 289 G HN 0.501 nan 8.290 nan 0.000 0.503 290 V N 0.802 120.717 119.914 0.003 0.000 2.490 290 V HA -0.106 4.014 4.120 -0.000 0.000 0.250 290 V C 2.279 178.402 176.094 0.048 0.000 1.061 290 V CA 2.310 64.618 62.300 0.013 0.000 1.064 290 V CB -0.442 31.394 31.823 0.021 0.000 0.670 290 V HN 0.861 nan 8.190 nan 0.000 0.461 291 D N -0.681 119.770 120.400 0.084 0.000 2.339 291 D HA 0.195 4.835 4.640 -0.000 0.000 0.217 291 D C 1.534 177.885 176.300 0.085 0.000 1.050 291 D CA 0.892 54.946 54.000 0.090 0.000 0.856 291 D CB 0.404 41.275 40.800 0.119 0.000 0.922 291 D HN 0.429 nan 8.370 nan 0.000 0.518 292 G N -0.117 108.732 108.800 0.081 0.000 2.176 292 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.232 292 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.232 292 G C 0.163 175.123 174.900 0.099 0.000 0.986 292 G CA -0.091 45.050 45.100 0.069 0.000 0.643 292 G HN 0.428 nan 8.290 nan 0.000 0.522 293 Q N -0.195 119.704 119.800 0.166 0.000 2.417 293 Q HA 0.608 4.948 4.340 -0.000 0.000 0.241 293 Q C 0.338 176.497 176.000 0.265 0.000 1.008 293 Q CA 0.176 56.118 55.803 0.231 0.000 0.901 293 Q CB 0.928 29.885 28.738 0.366 0.000 1.259 293 Q HN 0.462 nan 8.270 nan 0.000 0.489 294 L N 0.705 122.084 121.223 0.259 0.000 2.334 294 L HA 0.364 4.704 4.340 -0.000 0.000 0.273 294 L C 0.103 177.176 176.870 0.339 0.000 1.013 294 L CA -0.772 54.197 54.840 0.215 0.000 0.816 294 L CB 1.901 44.026 42.059 0.110 0.000 1.278 294 L HN 0.592 nan 8.230 nan 0.000 0.431 295 S N 1.910 117.762 115.700 0.252 0.000 2.569 295 S HA 0.290 4.760 4.470 -0.000 0.000 0.274 295 S C -0.163 174.519 174.600 0.137 0.000 1.353 295 S CA -0.352 57.987 58.200 0.232 0.000 1.023 295 S CB 0.349 63.596 63.200 0.078 0.000 0.876 295 S HN 0.658 nan 8.310 nan 0.000 0.540 296 R N -0.128 120.427 120.500 0.093 0.000 2.584 296 R HA 0.386 4.726 4.340 -0.000 0.000 0.276 296 R C -1.540 174.774 176.300 0.023 0.000 1.046 296 R CA -0.691 55.435 56.100 0.044 0.000 0.906 296 R CB 0.455 30.783 30.300 0.046 0.000 1.215 296 R HN 0.426 nan 8.270 nan 0.000 0.449 297 T N 2.303 116.881 114.554 0.040 0.000 2.870 297 T HA 0.087 4.437 4.350 -0.000 0.000 0.300 297 T C 1.143 175.883 174.700 0.066 0.000 0.989 297 T CA 0.550 62.699 62.100 0.081 0.000 1.139 297 T CB 1.019 69.969 68.868 0.137 0.000 0.920 297 T HN 0.728 nan 8.240 nan 0.000 0.537 298 T N 1.166 115.764 114.554 0.074 0.000 3.010 298 T HA 0.325 4.675 4.350 -0.000 0.000 0.257 298 T C 0.591 175.313 174.700 0.038 0.000 1.020 298 T CA -0.366 61.764 62.100 0.049 0.000 0.938 298 T CB 0.519 69.418 68.868 0.051 0.000 1.049 298 T HN 0.393 nan 8.240 nan 0.000 0.522 299 R N 0.451 120.978 120.500 0.045 0.000 2.522 299 R HA 0.667 5.007 4.340 -0.000 0.000 0.273 299 R C -1.046 175.221 176.300 -0.054 0.000 1.133 299 R CA -0.357 55.745 56.100 0.003 0.000 0.969 299 R CB 2.064 32.373 30.300 0.014 0.000 1.235 299 R HN 0.327 nan 8.270 nan 0.000 0.433 300 K N 0.000 120.317 120.400 -0.138 0.000 2.780 300 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 300 K CA 0.000 56.080 56.287 -0.345 0.000 0.838 300 K CB 0.000 32.322 32.500 -0.297 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543