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_B 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 0.000 176.878 176.870 0.014 0.000 1.165 13 L CA 0.000 54.847 54.840 0.013 0.000 0.813 13 L CB 0.000 42.069 42.059 0.017 0.000 0.961 14 E N 5.197 125.405 120.200 0.013 0.000 2.165 14 E HA 0.693 5.043 4.350 0.000 0.000 0.266 14 E C -0.897 175.713 176.600 0.018 0.000 0.889 14 E CA -0.481 55.926 56.400 0.012 0.000 0.756 14 E CB 1.654 31.356 29.700 0.003 0.000 1.131 14 E HN 0.750 nan 8.360 nan 0.000 0.411 15 L N 1.087 122.325 121.223 0.024 0.000 2.466 15 L HA 0.290 4.630 4.340 0.000 0.000 0.257 15 L C 0.454 177.333 176.870 0.015 0.000 1.189 15 L CA -0.748 54.111 54.840 0.033 0.000 0.813 15 L CB 1.041 43.129 42.059 0.047 0.000 1.118 15 L HN 0.644 nan 8.230 nan 0.000 0.471 16 D N 1.336 121.758 120.400 0.036 0.000 2.453 16 D HA 0.249 4.889 4.640 0.000 0.000 0.223 16 D C -0.905 175.423 176.300 0.047 0.000 1.183 16 D CA -0.088 53.940 54.000 0.048 0.000 0.933 16 D CB 0.430 41.302 40.800 0.119 0.000 1.038 16 D HN 0.032 nan 8.370 nan 0.000 0.513 17 V N 5.283 125.130 119.914 -0.112 0.000 2.398 17 V HA 0.297 4.417 4.120 0.000 0.000 0.286 17 V C -0.036 175.852 176.094 -0.344 0.000 1.026 17 V CA -0.732 61.480 62.300 -0.148 0.000 0.868 17 V CB 1.702 33.445 31.823 -0.132 0.000 0.982 17 V HN 0.501 nan 8.190 nan 0.000 0.443 18 H N 4.310 123.300 119.070 -0.134 0.000 2.866 18 H HA 0.301 4.857 4.556 0.000 0.000 0.287 18 H C -2.632 172.622 175.328 -0.124 0.000 1.106 18 H CA -1.818 54.172 56.048 -0.096 0.000 1.396 18 H CB 1.867 31.600 29.762 -0.049 0.000 1.469 18 H HN 0.436 nan 8.280 nan 0.000 0.500 19 P HA -0.103 nan 4.420 nan 0.000 0.264 19 P C 1.004 178.314 177.300 0.016 0.000 1.183 19 P CA 0.180 63.220 63.100 -0.101 0.000 0.763 19 P CB 1.436 33.102 31.700 -0.057 0.000 0.807 20 V N 2.504 122.450 119.914 0.054 0.000 2.391 20 V HA 0.111 4.231 4.120 0.000 0.000 0.237 20 V C 1.076 177.218 176.094 0.079 0.000 1.046 20 V CA 1.813 64.171 62.300 0.097 0.000 1.053 20 V CB -0.902 31.026 31.823 0.175 0.000 0.704 20 V HN 0.602 nan 8.190 nan 0.000 0.475 21 A N -0.247 122.632 122.820 0.098 0.000 2.282 21 A HA 0.666 4.986 4.320 0.000 0.000 0.324 21 A C 1.381 179.010 177.584 0.075 0.000 1.119 21 A CA 0.226 52.314 52.037 0.085 0.000 0.880 21 A CB 0.817 19.883 19.000 0.109 0.000 1.294 21 A HN 0.348 nan 8.150 nan 0.000 0.493 22 G N -0.936 107.901 108.800 0.062 0.000 2.443 22 G HA2 -0.037 3.923 3.960 0.000 0.000 0.219 22 G HA3 -0.037 3.923 3.960 0.000 0.000 0.219 22 G C 1.167 176.106 174.900 0.064 0.000 1.131 22 G CA 0.726 45.858 45.100 0.054 0.000 0.775 22 G HN 0.666 nan 8.290 nan 0.000 0.547 23 R N -1.248 119.296 120.500 0.073 0.000 2.509 23 R HA 0.529 4.869 4.340 0.000 0.000 0.297 23 R C -0.304 176.051 176.300 0.092 0.000 0.951 23 R CA -0.125 56.018 56.100 0.071 0.000 1.103 23 R CB 0.907 31.240 30.300 0.055 0.000 1.283 23 R HN 0.370 nan 8.270 nan 0.000 0.534 24 I N -1.147 119.494 120.570 0.118 0.000 2.800 24 I HA 0.498 4.668 4.170 0.000 0.000 0.294 24 I C -1.801 174.404 176.117 0.147 0.000 1.538 24 I CA -0.228 61.153 61.300 0.134 0.000 1.010 24 I CB 2.223 40.308 38.000 0.142 0.000 1.381 24 I HN 0.199 nan 8.210 nan 0.000 0.462 25 G N 4.679 113.548 108.800 0.115 0.000 3.225 25 G HA2 0.530 4.490 3.960 0.000 0.000 0.686 25 G HA3 0.530 4.490 3.960 0.000 0.000 0.686 25 G C -1.229 173.677 174.900 0.010 0.000 1.105 25 G CA -0.249 44.915 45.100 0.107 0.000 0.831 25 G HN 1.587 nan 8.290 nan 0.000 0.578 26 A N 1.835 124.582 122.820 -0.121 0.000 2.488 26 A HA 0.844 5.164 4.320 0.000 0.000 0.298 26 A C -0.234 177.272 177.584 -0.130 0.000 1.044 26 A CA -0.098 51.802 52.037 -0.228 0.000 0.693 26 A CB 1.815 20.392 19.000 -0.704 0.000 1.272 26 A HN 1.115 nan 8.150 nan 0.000 0.402 27 E N 2.131 122.317 120.200 -0.024 0.000 2.227 27 E HA 0.527 4.877 4.350 0.000 0.000 0.282 27 E C -1.147 175.366 176.600 -0.145 0.000 1.015 27 E CA -0.320 56.048 56.400 -0.054 0.000 0.823 27 E CB 0.648 30.402 29.700 0.090 0.000 1.081 27 E HN 0.553 nan 8.360 nan 0.000 0.396 28 I N 4.828 125.181 120.570 -0.362 0.000 2.339 28 I HA 0.339 4.509 4.170 0.000 0.000 0.290 28 I C 0.265 176.320 176.117 -0.104 0.000 0.994 28 I CA -0.550 60.586 61.300 -0.273 0.000 1.191 28 I CB 1.372 39.075 38.000 -0.495 0.000 1.343 28 I HN 0.394 nan 8.210 nan 0.000 0.458 29 R N 3.301 123.824 120.500 0.037 0.000 2.643 29 R HA 0.604 4.944 4.340 0.000 0.000 0.272 29 R C 0.700 177.056 176.300 0.095 0.000 0.995 29 R CA -0.231 55.910 56.100 0.068 0.000 1.032 29 R CB 1.467 31.794 30.300 0.045 0.000 1.126 29 R HN 0.892 nan 8.270 nan 0.000 0.505 30 G N 0.240 109.095 108.800 0.092 0.000 2.137 30 G HA2 -0.219 3.741 3.960 0.000 0.000 0.237 30 G HA3 -0.219 3.741 3.960 0.000 0.000 0.237 30 G C -0.450 174.499 174.900 0.083 0.000 1.002 30 G CA -0.053 45.092 45.100 0.074 0.000 0.702 30 G HN 0.361 nan 8.290 nan 0.000 0.515 31 V N -0.100 119.890 119.914 0.127 0.000 2.483 31 V HA 0.808 4.928 4.120 0.000 0.000 0.297 31 V C 0.394 176.520 176.094 0.052 0.000 1.027 31 V CA -0.269 62.096 62.300 0.108 0.000 0.855 31 V CB 1.544 33.496 31.823 0.215 0.000 0.995 31 V HN 0.785 nan 8.190 nan 0.000 0.424 32 K N 5.607 125.978 120.400 -0.049 0.000 2.264 32 K HA 0.713 5.033 4.320 0.000 0.000 0.277 32 K C -0.498 175.984 176.600 -0.197 0.000 1.067 32 K CA -0.380 55.822 56.287 -0.141 0.000 0.900 32 K CB 0.462 32.774 32.500 -0.314 0.000 1.124 32 K HN 0.714 nan 8.250 nan 0.000 0.469 33 L N 2.382 123.471 121.223 -0.224 0.000 2.456 33 L HA 0.441 4.781 4.340 0.000 0.000 0.272 33 L C 0.868 177.616 176.870 -0.203 0.000 1.189 33 L CA 0.153 54.679 54.840 -0.525 0.000 0.846 33 L CB 1.001 42.425 42.059 -1.058 0.000 1.111 33 L HN 1.023 nan 8.230 nan 0.000 0.475 34 S N 1.362 116.998 115.700 -0.107 0.000 2.611 34 S HA 0.346 4.816 4.470 0.000 0.000 0.270 34 S C -2.627 172.082 174.600 0.182 0.000 1.131 34 S CA -1.005 57.232 58.200 0.062 0.000 0.826 34 S CB 1.601 64.803 63.200 0.004 0.000 1.095 34 S HN 0.282 nan 8.310 nan 0.000 0.461 35 P HA 0.098 nan 4.420 nan 0.000 0.228 35 P C 0.003 177.341 177.300 0.064 0.000 1.151 35 P CA 0.997 64.157 63.100 0.100 0.000 0.770 35 P CB -0.120 31.619 31.700 0.066 0.000 0.786 36 D N -1.448 118.985 120.400 0.055 0.000 2.395 36 D HA 0.107 4.747 4.640 0.000 0.000 0.213 36 D C 0.630 176.947 176.300 0.029 0.000 1.110 36 D CA -0.075 53.942 54.000 0.029 0.000 0.835 36 D CB 0.218 41.026 40.800 0.013 0.000 0.965 36 D HN 0.208 nan 8.370 nan 0.000 0.505 37 L N 2.531 123.786 121.223 0.055 0.000 2.559 37 L HA -0.055 4.285 4.340 0.000 0.000 0.282 37 L C 0.840 177.732 176.870 0.037 0.000 1.232 37 L CA 0.008 54.880 54.840 0.052 0.000 0.885 37 L CB 0.225 42.348 42.059 0.107 0.000 1.131 37 L HN 0.044 nan 8.230 nan 0.000 0.498 38 D N 2.200 122.616 120.400 0.026 0.000 2.360 38 D HA 0.147 4.787 4.640 0.000 0.000 0.242 38 D C 0.852 177.163 176.300 0.018 0.000 1.184 38 D CA 0.014 54.024 54.000 0.017 0.000 0.930 38 D CB 0.965 41.773 40.800 0.013 0.000 1.161 38 D HN 0.503 nan 8.370 nan 0.000 0.447 39 A N 0.987 123.812 122.820 0.008 0.000 1.933 39 A HA 0.032 4.352 4.320 0.000 0.000 0.218 39 A C 2.176 179.766 177.584 0.009 0.000 1.175 39 A CA 2.163 54.202 52.037 0.003 0.000 0.628 39 A CB -1.233 17.765 19.000 -0.004 0.000 0.814 39 A HN 0.720 nan 8.150 nan 0.000 0.444 40 A N -1.021 121.807 122.820 0.013 0.000 1.902 40 A HA -0.071 4.249 4.320 0.000 0.000 0.217 40 A C 2.312 179.914 177.584 0.029 0.000 1.181 40 A CA 2.256 54.303 52.037 0.017 0.000 0.623 40 A CB -1.202 17.807 19.000 0.015 0.000 0.818 40 A HN 0.419 nan 8.150 nan 0.000 0.443 41 T N -0.284 114.293 114.554 0.038 0.000 2.737 41 T HA -0.110 4.240 4.350 0.000 0.000 0.265 41 T C 1.905 176.651 174.700 0.078 0.000 1.038 41 T CA 1.557 63.694 62.100 0.061 0.000 1.144 41 T CB -0.457 68.448 68.868 0.063 0.000 0.866 41 T HN 0.146 nan 8.240 nan 0.000 0.434 42 V N 1.557 121.509 119.914 0.063 0.000 2.287 42 V HA -0.214 3.906 4.120 0.000 0.000 0.248 42 V C 2.535 178.650 176.094 0.035 0.000 1.053 42 V CA 2.074 64.406 62.300 0.052 0.000 1.027 42 V CB -0.596 31.231 31.823 0.006 0.000 0.646 42 V HN 0.575 nan 8.190 nan 0.000 0.447 43 E N 0.188 120.401 120.200 0.022 0.000 2.077 43 E HA -0.213 4.137 4.350 0.000 0.000 0.193 43 E C 2.196 178.810 176.600 0.025 0.000 0.989 43 E CA 1.331 57.739 56.400 0.012 0.000 0.800 43 E CB -0.206 29.497 29.700 0.005 0.000 0.746 43 E HN 0.570 nan 8.360 nan 0.000 0.452 44 A N 0.919 123.763 122.820 0.039 0.000 1.930 44 A HA -0.096 4.224 4.320 0.000 0.000 0.217 44 A C 2.129 179.753 177.584 0.068 0.000 1.175 44 A CA 0.911 52.975 52.037 0.046 0.000 0.627 44 A CB -0.448 18.581 19.000 0.048 0.000 0.815 44 A HN 0.323 nan 8.150 nan 0.000 0.443 45 I N -0.487 120.145 120.570 0.103 0.000 2.252 45 I HA -0.259 3.911 4.170 0.000 0.000 0.245 45 I C 2.675 178.849 176.117 0.096 0.000 1.102 45 I CA 1.097 62.489 61.300 0.154 0.000 1.385 45 I CB -0.322 37.824 38.000 0.243 0.000 1.064 45 I HN 0.373 nan 8.210 nan 0.000 0.414 46 Q N 0.560 120.392 119.800 0.053 0.000 2.124 46 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 46 Q C 2.431 178.436 176.000 0.007 0.000 0.977 46 Q CA 1.845 57.660 55.803 0.018 0.000 0.850 46 Q CB -0.350 28.385 28.738 -0.004 0.000 0.901 46 Q HN 0.573 nan 8.270 nan 0.000 0.429 47 A N 1.048 123.872 122.820 0.006 0.000 1.930 47 A HA -0.008 4.312 4.320 0.000 0.000 0.217 47 A C 2.343 179.912 177.584 -0.025 0.000 1.175 47 A CA 1.572 53.599 52.037 -0.017 0.000 0.627 47 A CB -0.551 18.440 19.000 -0.015 0.000 0.815 47 A HN 0.358 nan 8.150 nan 0.000 0.443 48 A N -0.511 122.323 122.820 0.023 0.000 1.933 48 A HA -0.018 4.302 4.320 0.000 0.000 0.218 48 A C 2.108 179.722 177.584 0.051 0.000 1.175 48 A CA 1.682 53.767 52.037 0.080 0.000 0.628 48 A CB -0.553 18.506 19.000 0.098 0.000 0.814 48 A HN 0.607 nan 8.150 nan 0.000 0.444 49 L N -0.132 121.097 121.223 0.011 0.000 2.017 49 L HA -0.101 4.239 4.340 0.000 0.000 0.208 49 L C 2.422 179.268 176.870 -0.039 0.000 1.073 49 L CA 1.891 56.722 54.840 -0.015 0.000 0.745 49 L CB -0.568 41.491 42.059 -0.000 0.000 0.894 49 L HN 0.153 nan 8.230 nan 0.000 0.432 50 V N 0.107 119.984 119.914 -0.060 0.000 2.287 50 V HA -0.321 3.799 4.120 0.000 0.000 0.248 50 V C 2.793 178.777 176.094 -0.183 0.000 1.053 50 V CA 2.289 64.510 62.300 -0.132 0.000 1.027 50 V CB -0.755 30.979 31.823 -0.149 0.000 0.646 50 V HN 0.544 nan 8.190 nan 0.000 0.447 51 R N -1.054 119.318 120.500 -0.213 0.000 2.075 51 R HA -0.131 4.209 4.340 0.000 0.000 0.232 51 R C 2.208 178.260 176.300 -0.413 0.000 1.126 51 R CA 1.589 57.479 56.100 -0.351 0.000 0.963 51 R CB -0.141 29.868 30.300 -0.485 0.000 0.858 51 R HN 0.605 nan 8.270 nan 0.000 0.435 52 H N -0.731 118.292 119.070 -0.078 0.000 2.622 52 H HA 0.203 4.759 4.556 -0.000 0.000 0.269 52 H C 0.650 175.925 175.328 -0.089 0.000 0.977 52 H CA 0.516 56.516 56.048 -0.080 0.000 1.179 52 H CB 0.941 30.640 29.762 -0.105 0.000 1.458 52 H HN 0.077 nan 8.280 nan 0.000 0.531 53 K N -0.523 119.874 120.400 -0.005 0.000 3.467 53 K HA -0.168 4.152 4.320 0.000 0.000 0.375 53 K C 0.028 176.592 176.600 -0.061 0.000 0.589 53 K CA 1.259 57.550 56.287 0.005 0.000 1.651 53 K CB -0.946 31.588 32.500 0.057 0.000 1.135 53 K HN 0.192 nan 8.250 nan 0.000 0.459 54 V N 1.112 120.885 119.914 -0.235 0.000 2.808 54 V HA 0.722 4.842 4.120 0.000 0.000 0.308 54 V C -1.355 174.231 176.094 -0.847 0.000 1.099 54 V CA -0.526 61.399 62.300 -0.625 0.000 0.920 54 V CB 1.577 32.683 31.823 -1.194 0.000 1.014 54 V HN 0.288 nan 8.190 nan 0.000 0.425 55 I N 2.593 122.588 120.570 -0.958 0.000 2.785 55 I HA 0.750 4.920 4.170 0.000 0.000 0.302 55 I C -1.658 173.707 176.117 -1.253 0.000 1.069 55 I CA -0.730 60.003 61.300 -0.945 0.000 1.045 55 I CB 2.393 40.099 38.000 -0.491 0.000 1.236 55 I HN 0.468 nan 8.210 nan 0.000 0.429 56 F N 3.347 122.844 119.950 -0.756 0.000 2.540 56 F HA 0.654 5.181 4.527 -0.000 0.000 0.317 56 F C -0.927 174.422 175.800 -0.752 0.000 1.104 56 F CA -0.617 56.886 58.000 -0.827 0.000 0.913 56 F CB 1.988 40.171 39.000 -1.362 0.000 1.170 56 F HN 0.239 nan 8.300 nan 0.000 0.450 57 F N 2.426 122.338 119.950 -0.064 0.000 2.507 57 F HA 0.604 5.131 4.527 0.000 0.000 0.328 57 F C 0.119 175.962 175.800 0.071 0.000 1.136 57 F CA -0.926 57.073 58.000 -0.002 0.000 0.930 57 F CB 1.536 40.505 39.000 -0.051 0.000 1.166 57 F HN 0.266 nan 8.300 nan 0.000 0.436 58 R N 0.760 121.411 120.500 0.252 0.000 2.643 58 R HA 0.617 4.957 4.340 0.000 0.000 0.272 58 R C 0.632 177.046 176.300 0.189 0.000 0.995 58 R CA -0.571 55.673 56.100 0.241 0.000 1.032 58 R CB 1.290 31.722 30.300 0.221 0.000 1.126 58 R HN 0.893 nan 8.270 nan 0.000 0.505 59 G N 1.534 110.429 108.800 0.159 0.000 2.273 59 G HA2 -0.240 3.720 3.960 0.000 0.000 0.280 59 G HA3 -0.240 3.720 3.960 0.000 0.000 0.280 59 G C 0.075 175.046 174.900 0.118 0.000 1.047 59 G CA 0.017 45.190 45.100 0.121 0.000 0.869 59 G HN 0.458 nan 8.290 nan 0.000 0.502 60 Q N 0.454 120.286 119.800 0.054 0.000 2.938 60 Q HA 0.154 4.494 4.340 0.000 0.000 0.343 60 Q C 1.975 177.730 176.000 -0.407 0.000 1.185 60 Q CA 0.746 56.449 55.803 -0.167 0.000 0.939 60 Q CB -0.269 28.369 28.738 -0.166 0.000 1.480 60 Q HN 0.773 nan 8.270 nan 0.000 0.442 61 T N -3.055 111.405 114.554 -0.155 0.000 2.951 61 T HA -0.148 4.202 4.350 0.000 0.000 0.268 61 T C 1.506 176.129 174.700 -0.130 0.000 1.073 61 T CA 1.255 63.298 62.100 -0.096 0.000 1.134 61 T CB -0.304 68.575 68.868 0.018 0.000 0.884 61 T HN 0.567 nan 8.240 nan 0.000 0.479 62 H N 0.541 119.615 119.070 0.006 0.000 2.521 62 H HA 0.205 4.761 4.556 -0.000 0.000 0.286 62 H C 0.963 176.287 175.328 -0.006 0.000 1.034 62 H CA 0.038 56.086 56.048 -0.001 0.000 1.278 62 H CB -0.573 29.183 29.762 -0.010 0.000 1.386 62 H HN 0.327 nan 8.280 nan 0.000 0.567 63 L N 4.091 124.943 121.223 -0.619 0.000 2.385 63 L HA 0.046 4.386 4.340 0.000 0.000 0.281 63 L C -0.281 176.525 176.870 -0.106 0.000 1.106 63 L CA -0.036 54.644 54.840 -0.266 0.000 0.856 63 L CB 0.410 42.260 42.059 -0.348 0.000 1.186 63 L HN 0.421 nan 8.230 nan 0.000 0.453 64 D N 1.614 122.002 120.400 -0.020 0.000 2.588 64 D HA 0.170 4.810 4.640 0.000 0.000 0.268 64 D C 0.623 176.930 176.300 0.012 0.000 1.176 64 D CA -0.631 53.365 54.000 -0.005 0.000 1.080 64 D CB 0.610 41.416 40.800 0.010 0.000 1.186 64 D HN 0.270 nan 8.370 nan 0.000 0.619 65 D N -0.691 119.719 120.400 0.017 0.000 2.133 65 D HA -0.194 4.446 4.640 0.000 0.000 0.192 65 D C 1.771 178.097 176.300 0.042 0.000 1.001 65 D CA 1.710 55.727 54.000 0.028 0.000 0.844 65 D CB -0.173 40.640 40.800 0.022 0.000 0.944 65 D HN 0.362 nan 8.370 nan 0.000 0.447 66 Q N 0.344 120.168 119.800 0.039 0.000 2.083 66 Q HA -0.049 4.291 4.340 0.000 0.000 0.198 66 Q C 2.331 178.368 176.000 0.062 0.000 0.969 66 Q CA 1.391 57.222 55.803 0.047 0.000 0.838 66 Q CB -0.452 28.307 28.738 0.036 0.000 0.900 66 Q HN 0.359 nan 8.270 nan 0.000 0.436 67 S N -0.189 115.548 115.700 0.062 0.000 2.402 67 S HA -0.225 4.245 4.470 0.000 0.000 0.229 67 S C 1.987 176.653 174.600 0.110 0.000 1.021 67 S CA 1.105 59.354 58.200 0.082 0.000 0.974 67 S CB -0.217 63.034 63.200 0.085 0.000 0.800 67 S HN 0.413 nan 8.310 nan 0.000 0.484 68 Q N 1.168 121.021 119.800 0.088 0.000 2.050 68 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 68 Q C 2.279 178.366 176.000 0.144 0.000 0.980 68 Q CA 1.878 57.752 55.803 0.118 0.000 0.840 68 Q CB -0.320 28.463 28.738 0.074 0.000 0.898 68 Q HN 0.818 nan 8.270 nan 0.000 0.424 69 E N -1.074 119.189 120.200 0.104 0.000 2.077 69 E HA -0.172 4.178 4.350 0.000 0.000 0.193 69 E C 1.821 178.461 176.600 0.067 0.000 0.989 69 E CA 1.246 57.705 56.400 0.097 0.000 0.800 69 E CB -0.326 29.452 29.700 0.129 0.000 0.746 69 E HN 0.537 nan 8.360 nan 0.000 0.452 70 G N 0.199 109.047 108.800 0.080 0.000 2.408 70 G HA2 -0.272 3.688 3.960 0.000 0.000 0.217 70 G HA3 -0.272 3.688 3.960 0.000 0.000 0.217 70 G C 1.331 176.256 174.900 0.041 0.000 1.150 70 G CA 0.555 45.688 45.100 0.054 0.000 0.776 70 G HN 0.382 nan 8.290 nan 0.000 0.542 71 F N 2.664 122.596 119.950 -0.031 0.000 2.095 71 F HA 0.003 4.530 4.527 -0.000 0.000 0.298 71 F C 2.705 178.461 175.800 -0.074 0.000 1.104 71 F CA 1.366 59.330 58.000 -0.059 0.000 1.232 71 F CB -0.434 38.519 39.000 -0.079 0.000 0.987 71 F HN 0.220 nan 8.300 nan 0.000 0.475 72 A N 0.412 123.056 122.820 -0.294 0.000 1.940 72 A HA -0.241 4.079 4.320 0.000 0.000 0.219 72 A C 2.251 179.609 177.584 -0.376 0.000 1.176 72 A CA 1.967 53.770 52.037 -0.390 0.000 0.631 72 A CB -0.792 18.116 19.000 -0.155 0.000 0.814 72 A HN 0.515 nan 8.150 nan 0.000 0.446 73 K N -0.360 119.885 120.400 -0.258 0.000 2.280 73 K HA 0.020 4.340 4.320 0.000 0.000 0.202 73 K C 1.530 177.995 176.600 -0.226 0.000 1.047 73 K CA 0.938 57.098 56.287 -0.212 0.000 0.942 73 K CB -0.321 32.104 32.500 -0.125 0.000 0.739 73 K HN 0.517 nan 8.250 nan 0.000 0.457 74 L N 0.531 121.578 121.223 -0.294 0.000 2.362 74 L HA -0.121 4.219 4.340 0.000 0.000 0.219 74 L C 1.806 178.505 176.870 -0.286 0.000 1.134 74 L CA 0.808 55.488 54.840 -0.267 0.000 0.807 74 L CB -0.217 41.677 42.059 -0.274 0.000 0.927 74 L HN 0.187 nan 8.230 nan 0.000 0.447 75 L N -1.490 119.514 121.223 -0.365 0.000 2.556 75 L HA 0.351 4.691 4.340 0.000 0.000 0.226 75 L C 0.972 177.715 176.870 -0.212 0.000 1.089 75 L CA 0.244 54.910 54.840 -0.291 0.000 0.864 75 L CB 0.295 42.143 42.059 -0.352 0.000 1.067 75 L HN 0.309 nan 8.230 nan 0.000 0.477 76 G N -0.436 108.235 108.800 -0.215 0.000 2.335 76 G HA2 0.182 4.142 3.960 0.000 0.000 0.291 76 G HA3 0.182 4.142 3.960 0.000 0.000 0.291 76 G C -1.729 173.051 174.900 -0.199 0.000 1.261 76 G CA -0.657 44.334 45.100 -0.181 0.000 0.871 76 G HN -0.146 nan 8.290 nan 0.000 0.491 77 E N 1.289 121.372 120.200 -0.196 0.000 2.092 77 E HA 0.444 4.794 4.350 0.000 0.000 0.271 77 E C -2.520 173.896 176.600 -0.307 0.000 0.919 77 E CA -1.879 54.382 56.400 -0.231 0.000 0.760 77 E CB 1.510 31.107 29.700 -0.171 0.000 1.106 77 E HN 0.120 nan 8.360 nan 0.000 0.408 78 P HA -0.081 nan 4.420 nan 0.000 0.266 78 P C 0.180 177.172 177.300 -0.514 0.000 1.193 78 P CA -0.063 62.674 63.100 -0.606 0.000 0.770 78 P CB 0.560 31.574 31.700 -1.143 0.000 0.836 86 V N -0.840 119.078 119.914 0.006 0.000 3.193 86 V HA 0.762 4.882 4.120 0.000 0.000 0.320 86 V C 0.246 176.343 176.094 0.004 0.000 1.112 86 V CA -0.967 61.337 62.300 0.007 0.000 1.026 86 V CB 1.584 33.400 31.823 -0.012 0.000 1.128 86 V HN 0.266 nan 8.190 nan 0.000 0.452 87 V N 1.270 121.190 119.914 0.009 0.000 2.599 87 V HA 0.273 4.393 4.120 0.000 0.000 0.300 87 V C 1.083 177.176 176.094 -0.003 0.000 1.034 87 V CA 0.817 63.121 62.300 0.007 0.000 1.115 87 V CB 0.079 31.910 31.823 0.014 0.000 0.934 87 V HN 1.241 nan 8.190 nan 0.000 0.485 88 D N 3.282 123.680 120.400 -0.003 0.000 2.533 88 D HA 0.407 5.047 4.640 0.000 0.000 0.236 88 D C 1.365 177.661 176.300 -0.007 0.000 1.137 88 D CA 0.429 54.425 54.000 -0.007 0.000 0.867 88 D CB 0.340 41.138 40.800 -0.004 0.000 1.170 88 D HN 1.810 nan 8.370 nan 0.000 0.474 89 G N 0.714 109.506 108.800 -0.014 0.000 2.141 89 G HA2 0.104 4.064 3.960 0.000 0.000 0.231 89 G HA3 0.104 4.064 3.960 0.000 0.000 0.231 89 G C 0.599 175.490 174.900 -0.014 0.000 0.984 89 G CA 1.198 46.291 45.100 -0.011 0.000 0.660 89 G HN 1.961 nan 8.290 nan 0.000 0.525 90 T N -4.158 110.380 114.554 -0.028 0.000 2.841 90 T HA 0.735 5.085 4.350 0.000 0.000 0.296 90 T C 0.546 175.180 174.700 -0.111 0.000 1.166 90 T CA -0.015 62.062 62.100 -0.038 0.000 1.007 90 T CB 2.254 71.123 68.868 0.001 0.000 1.253 90 T HN 0.189 nan 8.240 nan 0.000 0.511 91 R N -1.058 119.312 120.500 -0.215 0.000 2.225 91 R HA 0.305 4.645 4.340 0.000 0.000 0.194 91 R C 0.479 176.432 176.300 -0.579 0.000 0.957 91 R CA 0.361 56.148 56.100 -0.522 0.000 1.042 91 R CB 0.276 30.032 30.300 -0.906 0.000 1.004 91 R HN 0.737 nan 8.270 nan 0.000 0.509 92 Y N -1.333 118.969 120.300 0.003 0.000 2.476 92 Y HA 0.248 4.798 4.550 0.000 0.000 0.261 92 Y C -0.394 175.511 175.900 0.007 0.000 1.077 92 Y CA -0.871 57.230 58.100 0.002 0.000 1.240 92 Y CB 0.558 39.013 38.460 -0.008 0.000 1.317 92 Y HN -0.079 nan 8.280 nan 0.000 0.540 93 L N 1.789 123.091 121.223 0.133 0.000 2.361 93 L HA 0.364 4.704 4.340 0.000 0.000 0.278 93 L C -0.827 176.083 176.870 0.068 0.000 1.113 93 L CA -0.287 54.608 54.840 0.093 0.000 0.849 93 L CB 0.259 42.358 42.059 0.067 0.000 1.155 93 L HN -0.028 nan 8.230 nan 0.000 0.452 94 L N 4.719 125.985 121.223 0.071 0.000 2.317 94 L HA 0.476 4.816 4.340 0.000 0.000 0.281 94 L C -0.258 176.643 176.870 0.051 0.000 1.024 94 L CA 0.063 54.941 54.840 0.063 0.000 0.810 94 L CB 1.614 43.720 42.059 0.080 0.000 1.240 94 L HN 0.737 nan 8.230 nan 0.000 0.427 95 Q N 3.709 123.532 119.800 0.039 0.000 2.290 95 Q HA 0.559 4.899 4.340 0.000 0.000 0.259 95 Q C -1.740 174.276 176.000 0.028 0.000 0.941 95 Q CA -0.673 55.145 55.803 0.025 0.000 0.912 95 Q CB 1.145 29.893 28.738 0.015 0.000 1.244 95 Q HN 0.440 nan 8.270 nan 0.000 0.441 96 L N 4.545 125.778 121.223 0.017 0.000 2.313 96 L HA 0.559 4.899 4.340 0.000 0.000 0.283 96 L C -0.693 176.175 176.870 -0.004 0.000 1.013 96 L CA -0.478 54.373 54.840 0.019 0.000 0.816 96 L CB 0.816 42.896 42.059 0.035 0.000 1.236 96 L HN 0.861 nan 8.230 nan 0.000 0.419 104 A N 2.504 125.232 122.820 -0.153 0.000 3.033 104 A HA 0.042 4.362 4.320 0.000 0.000 0.250 104 A C 0.501 177.805 177.584 -0.467 0.000 1.633 104 A CA -0.287 51.591 52.037 -0.265 0.000 1.290 104 A CB -1.049 17.886 19.000 -0.108 0.000 1.048 104 A HN 0.770 nan 8.150 nan 0.000 0.648 105 N N -0.371 117.982 118.700 -0.580 0.000 3.259 105 N HA 0.261 5.001 4.740 0.000 0.000 0.308 105 N C -0.358 174.440 175.510 -1.186 0.000 1.334 105 N CA -0.000 52.394 53.050 -1.093 0.000 1.202 105 N CB 0.326 38.434 38.487 -0.632 0.000 1.485 105 N HN 0.088 nan 8.380 nan 0.000 0.549 106 S N 0.350 115.443 115.700 -1.011 0.000 2.536 106 S HA 0.274 4.744 4.470 0.000 0.000 0.271 106 S C -1.492 172.980 174.600 -0.214 0.000 1.134 106 S CA -0.867 57.023 58.200 -0.516 0.000 0.897 106 S CB 0.557 63.419 63.200 -0.564 0.000 1.094 106 S HN 0.471 nan 8.310 nan 0.000 0.473 107 W N 6.018 127.396 121.300 0.129 0.000 2.368 107 W HA 0.356 5.016 4.660 0.000 0.000 0.316 107 W C 0.934 177.496 176.519 0.072 0.000 1.375 107 W CA 0.314 57.733 57.345 0.124 0.000 1.261 107 W CB 0.405 29.951 29.460 0.144 0.000 1.298 107 W HN 0.611 nan 8.180 nan 0.000 0.539 108 H N 0.436 119.534 119.070 0.048 0.000 3.017 108 H HA 0.475 5.031 4.556 0.000 0.000 0.346 108 H C -1.317 173.981 175.328 -0.050 0.000 1.286 108 H CA -1.146 54.884 56.048 -0.031 0.000 1.120 108 H CB 0.985 30.622 29.762 -0.207 0.000 1.860 108 H HN 0.024 nan 8.280 nan 0.000 0.542 109 T N 1.961 116.590 114.554 0.126 0.000 2.829 109 T HA 0.154 4.504 4.350 0.000 0.000 0.282 109 T C -0.328 174.541 174.700 0.280 0.000 0.990 109 T CA -0.650 61.508 62.100 0.096 0.000 1.028 109 T CB 0.795 69.665 68.868 0.002 0.000 0.951 109 T HN 0.401 nan 8.240 nan 0.000 0.460 110 D N 2.338 122.957 120.400 0.366 0.000 2.458 110 D HA 0.112 4.752 4.640 0.000 0.000 0.243 110 D C 1.010 177.357 176.300 0.079 0.000 1.146 110 D CA 0.301 54.565 54.000 0.440 0.000 0.877 110 D CB 0.721 41.828 40.800 0.511 0.000 1.176 110 D HN 0.490 nan 8.370 nan 0.000 0.461 111 V N 1.822 121.672 119.914 -0.107 0.000 4.654 111 V HA -0.323 3.797 4.120 0.000 0.000 0.261 111 V C 1.884 177.441 176.094 -0.895 0.000 0.471 111 V CA 1.681 63.493 62.300 -0.812 0.000 0.802 111 V CB -2.964 28.556 31.823 -0.505 0.000 0.768 111 V HN 0.813 nan 8.190 nan 0.000 1.286 112 T N -2.077 112.114 114.554 -0.605 0.000 3.098 112 T HA -0.063 4.287 4.350 0.000 0.000 0.266 112 T C 1.127 175.754 174.700 -0.121 0.000 1.145 112 T CA 1.411 63.218 62.100 -0.489 0.000 1.092 112 T CB -0.578 68.026 68.868 -0.440 0.000 0.908 112 T HN 1.047 nan 8.240 nan 0.000 0.526 113 F N 2.282 122.153 119.950 -0.131 0.000 2.699 113 F HA 0.399 4.926 4.527 -0.000 0.000 0.298 113 F C 0.614 176.412 175.800 -0.003 0.000 1.154 113 F CA -1.039 56.954 58.000 -0.012 0.000 1.457 113 F CB -1.181 37.742 39.000 -0.128 0.000 1.106 113 F HN 0.190 nan 8.300 nan 0.000 0.585 114 V N -1.783 117.974 119.914 -0.262 0.000 2.975 114 V HA 0.413 4.533 4.120 0.000 0.000 0.318 114 V C 1.101 177.259 176.094 0.107 0.000 1.077 114 V CA -0.830 61.405 62.300 -0.108 0.000 1.000 114 V CB 1.707 33.339 31.823 -0.318 0.000 1.066 114 V HN 0.150 nan 8.190 nan 0.000 0.452 115 E N 1.830 122.073 120.200 0.071 0.000 2.028 115 E HA 0.093 4.443 4.350 0.000 0.000 0.191 115 E C 1.132 177.785 176.600 0.088 0.000 0.988 115 E CA 1.448 57.901 56.400 0.087 0.000 0.799 115 E CB -0.034 29.686 29.700 0.034 0.000 0.755 115 E HN 0.981 nan 8.360 nan 0.000 0.447 116 A N 1.044 123.851 122.820 -0.021 0.000 3.079 116 A HA 0.241 4.561 4.320 0.000 0.000 0.315 116 A C -0.633 176.852 177.584 -0.164 0.000 1.334 116 A CA -0.614 51.339 52.037 -0.142 0.000 1.048 116 A CB -0.625 18.310 19.000 -0.108 0.000 1.156 116 A HN 0.300 nan 8.150 nan 0.000 0.523 117 Y N -0.269 119.971 120.300 -0.099 0.000 2.330 117 Y HA 0.580 5.130 4.550 -0.000 0.000 0.341 117 Y C -2.688 173.151 175.900 -0.102 0.000 1.278 117 Y CA -3.383 54.630 58.100 -0.145 0.000 1.453 117 Y CB -0.675 37.671 38.460 -0.191 0.000 1.342 117 Y HN 0.262 nan 8.280 nan 0.000 0.590 118 P HA -0.016 nan 4.420 nan 0.000 0.265 118 P C -0.093 177.235 177.300 0.047 0.000 1.187 118 P CA 0.163 63.289 63.100 0.043 0.000 0.766 118 P CB 0.657 32.403 31.700 0.077 0.000 0.820 119 K N 2.082 122.446 120.400 -0.060 0.000 2.314 119 K HA 0.360 4.680 4.320 0.000 0.000 0.198 119 K C 0.368 176.942 176.600 -0.043 0.000 1.045 119 K CA 0.302 56.551 56.287 -0.064 0.000 0.988 119 K CB 0.337 32.764 32.500 -0.121 0.000 0.783 119 K HN 0.399 nan 8.250 nan 0.000 0.484 120 A N 0.213 122.961 122.820 -0.120 0.000 2.586 120 A HA 0.592 4.912 4.320 0.000 0.000 0.291 120 A C -1.389 175.927 177.584 -0.445 0.000 1.062 120 A CA -0.821 51.044 52.037 -0.288 0.000 0.666 120 A CB 1.777 20.636 19.000 -0.236 0.000 1.281 120 A HN 0.085 nan 8.150 nan 0.000 0.421 121 S N -0.674 114.489 115.700 -0.895 0.000 2.599 121 S HA 0.792 5.262 4.470 0.000 0.000 0.287 121 S C -1.113 173.077 174.600 -0.683 0.000 1.105 121 S CA -0.341 57.383 58.200 -0.794 0.000 0.899 121 S CB 1.356 63.958 63.200 -0.996 0.000 1.100 121 S HN 0.581 nan 8.310 nan 0.000 0.482 122 I N 2.304 122.685 120.570 -0.315 0.000 2.418 122 I HA 0.501 4.671 4.170 0.000 0.000 0.287 122 I C -1.373 174.759 176.117 0.024 0.000 1.008 122 I CA -0.458 60.791 61.300 -0.085 0.000 1.104 122 I CB 1.607 39.628 38.000 0.035 0.000 1.264 122 I HN 0.313 nan 8.210 nan 0.000 0.438 123 L N 7.296 128.625 121.223 0.177 0.000 2.409 123 L HA 0.603 4.943 4.340 0.000 0.000 0.272 123 L C -0.698 176.354 176.870 0.305 0.000 0.980 123 L CA -0.293 54.709 54.840 0.269 0.000 0.826 123 L CB 1.567 43.944 42.059 0.530 0.000 1.268 123 L HN 0.598 nan 8.230 nan 0.000 0.407 124 R N 2.721 123.311 120.500 0.150 0.000 2.562 124 R HA 0.605 4.945 4.340 0.000 0.000 0.298 124 R C -0.946 175.357 176.300 0.005 0.000 0.961 124 R CA -0.437 55.749 56.100 0.144 0.000 0.881 124 R CB 1.814 32.157 30.300 0.072 0.000 1.159 124 R HN 0.693 nan 8.270 nan 0.000 0.450 125 S N 2.693 118.428 115.700 0.060 0.000 2.448 125 S HA 0.159 4.629 4.470 0.000 0.000 0.279 125 S C 0.751 175.347 174.600 -0.006 0.000 1.195 125 S CA -0.709 57.450 58.200 -0.068 0.000 1.051 125 S CB 1.043 64.338 63.200 0.159 0.000 0.948 125 S HN 0.492 nan 8.310 nan 0.000 0.493 126 V N 5.499 125.379 119.914 -0.055 0.000 2.581 126 V HA 0.202 4.322 4.120 0.000 0.000 0.240 126 V C 0.227 176.307 176.094 -0.023 0.000 1.054 126 V CA 0.518 62.803 62.300 -0.026 0.000 1.076 126 V CB 0.217 32.022 31.823 -0.030 0.000 0.748 126 V HN 0.700 nan 8.190 nan 0.000 0.474 127 V N 0.665 120.549 119.914 -0.051 0.000 2.531 127 V HA 0.829 4.949 4.120 0.000 0.000 0.301 127 V C -0.393 175.654 176.094 -0.078 0.000 1.034 127 V CA -0.503 61.770 62.300 -0.045 0.000 0.865 127 V CB 1.326 33.123 31.823 -0.043 0.000 0.995 127 V HN 0.309 nan 8.190 nan 0.000 0.424 128 A N 6.414 129.210 122.820 -0.040 0.000 2.304 128 A HA 0.897 5.217 4.320 0.000 0.000 0.314 128 A C -2.685 174.875 177.584 -0.040 0.000 1.187 128 A CA -1.704 50.310 52.037 -0.038 0.000 0.810 128 A CB 0.883 19.923 19.000 0.067 0.000 1.183 128 A HN 0.654 nan 8.150 nan 0.000 0.487 129 P HA 0.142 nan 4.420 nan 0.000 0.264 129 P C 1.059 178.358 177.300 -0.001 0.000 1.183 129 P CA 0.578 63.653 63.100 -0.043 0.000 0.763 129 P CB 0.875 32.529 31.700 -0.075 0.000 0.807 130 A N 2.605 125.433 122.820 0.013 0.000 1.978 130 A HA -0.032 4.288 4.320 0.000 0.000 0.220 130 A C 0.912 178.506 177.584 0.017 0.000 1.170 130 A CA 1.751 53.797 52.037 0.014 0.000 0.636 130 A CB -0.626 18.382 19.000 0.014 0.000 0.810 130 A HN 0.637 nan 8.150 nan 0.000 0.448 131 S N -3.056 112.665 115.700 0.034 0.000 2.540 131 S HA 0.638 5.108 4.470 0.000 0.000 0.275 131 S C 0.045 174.692 174.600 0.079 0.000 1.123 131 S CA 0.104 58.328 58.200 0.040 0.000 0.907 131 S CB 1.279 64.498 63.200 0.032 0.000 1.081 131 S HN 2.163 nan 8.310 nan 0.000 0.476 132 G N 0.841 109.689 108.800 0.079 0.000 2.760 132 G HA2 0.362 4.322 3.960 0.000 0.000 0.246 132 G HA3 0.362 4.322 3.960 0.000 0.000 0.246 132 G C 0.730 175.704 174.900 0.123 0.000 1.359 132 G CA 0.435 45.617 45.100 0.137 0.000 0.861 132 G HN 2.630 nan 8.290 nan 0.000 0.541 133 G N -1.283 107.633 108.800 0.194 0.000 2.144 133 G HA2 -0.016 3.944 3.960 0.000 0.000 0.218 133 G HA3 -0.016 3.944 3.960 0.000 0.000 0.218 133 G C 0.112 175.123 174.900 0.186 0.000 0.988 133 G CA 1.080 46.178 45.100 -0.003 0.000 0.659 133 G HN 1.281 nan 8.290 nan 0.000 0.522 134 D N 0.576 121.116 120.400 0.233 0.000 2.363 134 D HA 0.558 5.198 4.640 0.000 0.000 0.240 134 D C 0.758 177.240 176.300 0.303 0.000 1.236 134 D CA 0.846 55.017 54.000 0.285 0.000 0.927 134 D CB 0.668 41.544 40.800 0.127 0.000 1.150 134 D HN 0.122 nan 8.370 nan 0.000 0.458 135 T N -0.212 114.524 114.554 0.303 0.000 2.893 135 T HA 0.575 4.925 4.350 0.000 0.000 0.291 135 T C -0.592 174.022 174.700 -0.144 0.000 1.028 135 T CA -0.691 61.406 62.100 -0.006 0.000 0.995 135 T CB 1.639 70.450 68.868 -0.095 0.000 1.051 135 T HN 0.019 nan 8.240 nan 0.000 0.470 136 V N 1.970 121.672 119.914 -0.353 0.000 2.735 136 V HA 0.586 4.706 4.120 0.000 0.000 0.310 136 V C -0.929 175.066 176.094 -0.165 0.000 1.061 136 V CA -0.984 61.272 62.300 -0.073 0.000 0.913 136 V CB 2.036 33.806 31.823 -0.089 0.000 1.005 136 V HN 0.780 nan 8.190 nan 0.000 0.428 137 W N 1.604 123.057 121.300 0.254 0.000 2.761 137 W HA 0.813 5.473 4.660 -0.000 0.000 0.340 137 W C -0.230 176.489 176.519 0.333 0.000 1.072 137 W CA -0.797 56.713 57.345 0.274 0.000 1.215 137 W CB 2.528 32.065 29.460 0.128 0.000 1.420 137 W HN 0.654 nan 8.180 nan 0.000 0.519 138 A N 2.535 125.649 122.820 0.490 0.000 2.350 138 A HA 0.363 4.683 4.320 0.000 0.000 0.324 138 A C -0.559 177.129 177.584 0.173 0.000 1.118 138 A CA -0.707 51.445 52.037 0.191 0.000 0.783 138 A CB 1.247 20.143 19.000 -0.173 0.000 1.236 138 A HN 0.514 nan 8.150 nan 0.000 0.457 139 N N 1.867 120.635 118.700 0.114 0.000 2.469 139 N HA 0.095 4.835 4.740 0.000 0.000 0.239 139 N C 1.154 176.705 175.510 0.067 0.000 1.053 139 N CA 0.549 53.661 53.050 0.103 0.000 0.937 139 N CB 0.995 39.533 38.487 0.086 0.000 1.163 139 N HN 0.688 nan 8.380 nan 0.000 0.509 140 T N 0.199 114.801 114.554 0.080 0.000 3.072 140 T HA 0.047 4.397 4.350 0.000 0.000 0.266 140 T C 1.530 176.277 174.700 0.079 0.000 1.127 140 T CA 0.730 62.868 62.100 0.063 0.000 1.107 140 T CB 0.114 69.022 68.868 0.067 0.000 0.910 140 T HN 0.333 nan 8.240 nan 0.000 0.513 141 A N 1.501 124.367 122.820 0.076 0.000 1.903 141 A HA 0.591 4.911 4.320 0.000 0.000 0.213 141 A C 2.773 180.416 177.584 0.098 0.000 1.185 141 A CA 1.093 53.175 52.037 0.076 0.000 0.628 141 A CB -1.254 17.766 19.000 0.032 0.000 0.830 141 A HN 0.651 nan 8.150 nan 0.000 0.446 142 A N 0.152 123.011 122.820 0.066 0.000 1.902 142 A HA 0.141 4.461 4.320 0.000 0.000 0.217 142 A C 2.472 180.085 177.584 0.049 0.000 1.181 142 A CA 2.110 54.178 52.037 0.052 0.000 0.623 142 A CB -0.971 18.054 19.000 0.041 0.000 0.818 142 A HN 1.002 nan 8.150 nan 0.000 0.443 143 A N -1.470 121.382 122.820 0.052 0.000 1.902 143 A HA -0.106 4.214 4.320 0.000 0.000 0.217 143 A C 2.147 179.735 177.584 0.007 0.000 1.181 143 A CA 1.648 53.707 52.037 0.037 0.000 0.623 143 A CB -0.847 18.169 19.000 0.027 0.000 0.818 143 A HN 0.756 nan 8.150 nan 0.000 0.443 144 Y N 0.090 120.353 120.300 -0.060 0.000 2.145 144 Y HA -0.263 4.287 4.550 0.000 0.000 0.286 144 Y C 2.534 178.385 175.900 -0.083 0.000 1.145 144 Y CA 2.469 60.523 58.100 -0.077 0.000 1.148 144 Y CB -0.300 38.133 38.460 -0.045 0.000 0.981 144 Y HN 0.320 nan 8.280 nan 0.000 0.507 145 Q N 0.818 120.642 119.800 0.039 0.000 2.170 145 Q HA -0.195 4.145 4.340 0.000 0.000 0.203 145 Q C 1.998 177.914 176.000 -0.140 0.000 0.976 145 Q CA 2.009 57.784 55.803 -0.048 0.000 0.858 145 Q CB -0.403 28.368 28.738 0.055 0.000 0.907 145 Q HN 0.831 nan 8.270 nan 0.000 0.433 146 E N -0.741 119.388 120.200 -0.119 0.000 2.482 146 E HA -0.055 4.295 4.350 0.000 0.000 0.196 146 E C -0.217 176.248 176.600 -0.225 0.000 1.047 146 E CA -0.104 56.227 56.400 -0.115 0.000 0.869 146 E CB -0.201 29.482 29.700 -0.029 0.000 0.836 146 E HN 0.254 nan 8.360 nan 0.000 0.520 147 L N 2.502 123.501 121.223 -0.374 0.000 2.490 147 L HA 0.190 4.530 4.340 0.000 0.000 0.274 147 L C -1.992 174.706 176.870 -0.287 0.000 1.201 147 L CA -1.966 52.607 54.840 -0.446 0.000 0.869 147 L CB -0.170 41.585 42.059 -0.507 0.000 1.123 147 L HN -0.091 nan 8.230 nan 0.000 0.484 148 P HA 0.015 nan 4.420 nan 0.000 0.266 148 P C 0.777 177.988 177.300 -0.148 0.000 1.193 148 P CA 0.375 63.395 63.100 -0.134 0.000 0.770 148 P CB 0.575 32.221 31.700 -0.089 0.000 0.836 149 E N 4.012 124.145 120.200 -0.111 0.000 2.097 149 E HA -0.210 4.140 4.350 0.000 0.000 0.196 149 E C -0.697 175.854 176.600 -0.082 0.000 1.000 149 E CA 2.112 58.452 56.400 -0.100 0.000 0.804 149 E CB -2.871 26.794 29.700 -0.059 0.000 0.740 149 E HN 0.556 nan 8.360 nan 0.000 0.454 150 P HA -0.064 nan 4.420 nan 0.000 0.217 150 P C 1.548 178.820 177.300 -0.047 0.000 1.150 150 P CA 0.880 63.957 63.100 -0.038 0.000 0.832 150 P CB 0.006 31.690 31.700 -0.026 0.000 0.787 151 L N -0.378 120.797 121.223 -0.081 0.000 2.109 151 L HA -0.039 4.301 4.340 0.000 0.000 0.207 151 L C 2.226 179.020 176.870 -0.128 0.000 1.086 151 L CA 1.676 56.458 54.840 -0.098 0.000 0.760 151 L CB -0.860 41.120 42.059 -0.132 0.000 0.910 151 L HN -0.178 nan 8.230 nan 0.000 0.437 152 R N -0.711 119.668 120.500 -0.202 0.000 2.096 152 R HA -0.120 4.220 4.340 0.000 0.000 0.235 152 R C 2.042 178.326 176.300 -0.027 0.000 1.127 152 R CA 1.188 57.126 56.100 -0.270 0.000 0.968 152 R CB -0.312 29.706 30.300 -0.471 0.000 0.861 152 R HN 0.408 nan 8.270 nan 0.000 0.440 153 E N 0.898 121.090 120.200 -0.014 0.000 2.077 153 E HA -0.183 4.167 4.350 0.000 0.000 0.193 153 E C 2.025 178.662 176.600 0.062 0.000 0.989 153 E CA 0.873 57.298 56.400 0.043 0.000 0.800 153 E CB -0.119 29.598 29.700 0.029 0.000 0.746 153 E HN 0.141 nan 8.360 nan 0.000 0.452 154 L N 0.886 122.133 121.223 0.039 0.000 2.027 154 L HA -0.080 4.260 4.340 0.000 0.000 0.206 154 L C 2.251 179.167 176.870 0.076 0.000 1.074 154 L CA 2.141 57.016 54.840 0.058 0.000 0.745 154 L CB -0.682 41.395 42.059 0.029 0.000 0.898 154 L HN 0.013 nan 8.230 nan 0.000 0.433 155 A N -0.610 122.249 122.820 0.064 0.000 1.908 155 A HA -0.244 4.076 4.320 0.000 0.000 0.218 155 A C 1.919 179.581 177.584 0.130 0.000 1.181 155 A CA 1.867 53.961 52.037 0.096 0.000 0.627 155 A CB -1.000 18.076 19.000 0.127 0.000 0.818 155 A HN 0.571 nan 8.150 nan 0.000 0.445 156 D N -0.410 120.089 120.400 0.166 0.000 2.271 156 D HA -0.135 4.505 4.640 0.000 0.000 0.207 156 D C 1.562 177.939 176.300 0.128 0.000 0.983 156 D CA 1.463 55.545 54.000 0.137 0.000 0.878 156 D CB -0.128 40.759 40.800 0.145 0.000 0.920 156 D HN 0.538 nan 8.370 nan 0.000 0.479 157 K N -0.790 119.703 120.400 0.155 0.000 2.360 157 K HA 0.224 4.544 4.320 0.000 0.000 0.196 157 K C 0.543 177.329 176.600 0.311 0.000 1.049 157 K CA -0.073 56.347 56.287 0.221 0.000 1.049 157 K CB 0.758 33.375 32.500 0.195 0.000 0.881 157 K HN 0.037 nan 8.250 nan 0.000 0.542 158 L N 0.472 121.832 121.223 0.228 0.000 2.399 158 L HA 0.295 4.635 4.340 0.000 0.000 0.266 158 L C -0.615 176.401 176.870 0.244 0.000 1.114 158 L CA -0.564 54.446 54.840 0.283 0.000 0.804 158 L CB 0.487 42.644 42.059 0.163 0.000 1.146 158 L HN -0.018 nan 8.230 nan 0.000 0.451 159 W N 0.839 122.249 121.300 0.184 0.000 2.844 159 W HA 0.714 5.374 4.660 -0.000 0.000 0.340 159 W C -0.451 176.195 176.519 0.211 0.000 1.093 159 W CA -0.318 57.141 57.345 0.190 0.000 1.212 159 W CB 1.958 31.512 29.460 0.157 0.000 1.422 159 W HN 0.441 nan 8.180 nan 0.000 0.515 160 A N 1.368 124.439 122.820 0.418 0.000 2.435 160 A HA 0.791 5.111 4.320 0.000 0.000 0.304 160 A C -1.581 176.252 177.584 0.416 0.000 1.064 160 A CA -0.770 51.475 52.037 0.346 0.000 0.727 160 A CB 1.192 20.345 19.000 0.253 0.000 1.284 160 A HN 0.368 nan 8.150 nan 0.000 0.415 161 V N 3.742 123.825 119.914 0.282 0.000 2.432 161 V HA 0.247 4.367 4.120 0.000 0.000 0.271 161 V C -0.030 176.221 176.094 0.261 0.000 1.046 161 V CA -0.096 62.372 62.300 0.281 0.000 0.945 161 V CB 0.252 32.179 31.823 0.174 0.000 0.992 161 V HN 0.850 nan 8.190 nan 0.000 0.471 162 H N 2.840 122.054 119.070 0.239 0.000 2.463 162 H HA 0.652 5.208 4.556 -0.000 0.000 0.332 162 H C -0.116 175.374 175.328 0.269 0.000 1.127 162 H CA -0.325 55.893 56.048 0.284 0.000 1.238 162 H CB 2.128 32.117 29.762 0.377 0.000 1.478 162 H HN 0.639 nan 8.280 nan 0.000 0.499 163 S N 0.770 116.688 115.700 0.363 0.000 2.556 163 S HA 0.067 4.537 4.470 0.000 0.000 0.271 163 S C 0.271 174.937 174.600 0.110 0.000 1.135 163 S CA -0.917 57.417 58.200 0.224 0.000 0.858 163 S CB 0.996 64.267 63.200 0.119 0.000 1.114 163 S HN 0.921 nan 8.310 nan 0.000 0.468 164 N N 0.931 119.475 118.700 -0.259 0.000 2.336 164 N HA 0.217 4.957 4.740 0.000 0.000 0.189 164 N C 0.522 175.926 175.510 -0.176 0.000 1.113 164 N CA 0.188 52.928 53.050 -0.516 0.000 0.858 164 N CB -0.030 37.587 38.487 -1.450 0.000 0.970 164 N HN 0.721 nan 8.380 nan 0.000 0.471 192 Y N 3.692 123.965 120.300 -0.044 0.000 2.446 192 Y HA 0.808 5.358 4.550 -0.000 0.000 0.338 192 Y C 0.548 176.500 175.900 0.087 0.000 1.055 192 Y CA -0.526 57.616 58.100 0.071 0.000 1.101 192 Y CB 2.223 40.831 38.460 0.247 0.000 1.221 192 Y HN 0.610 nan 8.280 nan 0.000 0.460 193 E N 1.221 121.583 120.200 0.269 0.000 2.275 193 E HA 0.508 4.858 4.350 0.000 0.000 0.270 193 E C -1.383 175.342 176.600 0.209 0.000 0.882 193 E CA -0.747 55.786 56.400 0.221 0.000 0.758 193 E CB 2.355 32.137 29.700 0.137 0.000 1.195 193 E HN 0.546 nan 8.360 nan 0.000 0.419 194 T N 1.938 116.618 114.554 0.210 0.000 2.900 194 T HA 0.290 4.640 4.350 0.000 0.000 0.295 194 T C -0.861 173.888 174.700 0.082 0.000 1.044 194 T CA -0.783 61.363 62.100 0.075 0.000 0.995 194 T CB 1.631 70.468 68.868 -0.053 0.000 1.072 194 T HN 0.311 nan 8.240 nan 0.000 0.473 195 E N 2.165 122.397 120.200 0.055 0.000 2.134 195 E HA 0.340 4.690 4.350 0.000 0.000 0.278 195 E C -0.641 176.083 176.600 0.207 0.000 0.959 195 E CA -0.760 55.799 56.400 0.265 0.000 0.783 195 E CB 0.860 30.765 29.700 0.341 0.000 1.095 195 E HN 0.498 nan 8.360 nan 0.000 0.399 196 H N 2.594 121.840 119.070 0.293 0.000 2.679 196 H HA 0.325 4.881 4.556 -0.000 0.000 0.367 196 H C -2.289 172.749 175.328 -0.483 0.000 1.162 196 H CA -2.232 53.772 56.048 -0.073 0.000 1.181 196 H CB 1.780 31.445 29.762 -0.161 0.000 1.693 196 H HN 0.359 nan 8.280 nan 0.000 0.538 197 P HA -0.029 nan 4.420 nan 0.000 0.271 197 P C 0.939 178.016 177.300 -0.371 0.000 1.218 197 P CA -0.082 62.303 63.100 -1.192 0.000 0.780 197 P CB 1.507 32.585 31.700 -1.038 0.000 0.901 198 V N 2.173 121.949 119.914 -0.229 0.000 2.667 198 V HA -0.097 4.023 4.120 0.000 0.000 0.252 198 V C 1.145 177.212 176.094 -0.045 0.000 1.065 198 V CA 1.417 63.701 62.300 -0.027 0.000 1.083 198 V CB -0.057 31.789 31.823 0.040 0.000 0.692 198 V HN 0.331 nan 8.190 nan 0.000 0.468 199 V N 1.050 120.897 119.914 -0.112 0.000 2.384 199 V HA 0.427 4.547 4.120 0.000 0.000 0.287 199 V C 0.015 176.001 176.094 -0.180 0.000 1.020 199 V CA -0.706 61.506 62.300 -0.147 0.000 0.850 199 V CB 1.640 33.361 31.823 -0.170 0.000 0.987 199 V HN 0.363 nan 8.190 nan 0.000 0.436 200 R N 3.625 124.030 120.500 -0.159 0.000 2.460 200 R HA 0.689 5.029 4.340 0.000 0.000 0.303 200 R C -1.372 174.852 176.300 -0.127 0.000 0.968 200 R CA -0.512 55.513 56.100 -0.125 0.000 0.889 200 R CB 1.853 32.111 30.300 -0.072 0.000 1.123 200 R HN 0.515 nan 8.270 nan 0.000 0.455 201 V N 5.148 125.002 119.914 -0.101 0.000 2.385 201 V HA 0.098 4.218 4.120 0.000 0.000 0.269 201 V C 0.473 176.552 176.094 -0.025 0.000 1.043 201 V CA -0.569 61.690 62.300 -0.068 0.000 0.906 201 V CB 0.691 32.481 31.823 -0.055 0.000 0.995 201 V HN 0.715 nan 8.190 nan 0.000 0.467 202 H N 9.271 128.294 119.070 -0.078 0.000 2.964 202 H HA 0.076 4.632 4.556 0.000 0.000 0.328 202 H C -1.474 173.821 175.328 -0.056 0.000 1.030 202 H CA -1.216 54.796 56.048 -0.060 0.000 1.445 202 H CB 1.850 31.583 29.762 -0.049 0.000 1.449 202 H HN 0.408 nan 8.280 nan 0.000 0.581 203 P HA -0.107 nan 4.420 nan 0.000 0.230 203 P C 1.100 178.424 177.300 0.041 0.000 1.158 203 P CA 0.721 63.776 63.100 -0.074 0.000 0.769 203 P CB 0.619 32.223 31.700 -0.160 0.000 0.807 204 I N -0.150 120.572 120.570 0.252 0.000 3.136 204 I HA -0.019 4.151 4.170 0.000 0.000 0.262 204 I C 2.328 178.519 176.117 0.122 0.000 1.132 204 I CA 1.281 62.693 61.300 0.187 0.000 1.450 204 I CB -1.735 36.388 38.000 0.204 0.000 1.315 204 I HN 0.024 nan 8.210 nan 0.000 0.460 205 S N 0.460 116.232 115.700 0.120 0.000 2.486 205 S HA 0.216 4.686 4.470 0.000 0.000 0.220 205 S C 1.814 176.402 174.600 -0.019 0.000 1.011 205 S CA 0.656 58.815 58.200 -0.068 0.000 0.921 205 S CB 0.217 63.248 63.200 -0.282 0.000 0.785 205 S HN 0.583 nan 8.310 nan 0.000 0.517 206 G N 1.052 109.879 108.800 0.044 0.000 2.179 206 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 206 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 206 G C -0.172 174.727 174.900 -0.002 0.000 0.977 206 G CA 0.299 45.410 45.100 0.019 0.000 0.641 206 G HN 0.611 nan 8.290 nan 0.000 0.533 207 E N 0.671 120.862 120.200 -0.015 0.000 2.360 207 E HA 0.376 4.726 4.350 0.000 0.000 0.269 207 E C 0.753 177.318 176.600 -0.058 0.000 1.022 207 E CA -0.271 56.104 56.400 -0.041 0.000 0.887 207 E CB 0.505 30.162 29.700 -0.072 0.000 0.990 207 E HN 0.374 nan 8.360 nan 0.000 0.426 208 R N 1.139 121.544 120.500 -0.158 0.000 2.410 208 R HA 0.535 4.875 4.340 0.000 0.000 0.288 208 R C -0.660 175.450 176.300 -0.317 0.000 1.051 208 R CA -0.308 55.571 56.100 -0.369 0.000 1.021 208 R CB 1.311 31.098 30.300 -0.855 0.000 1.032 208 R HN 0.453 nan 8.270 nan 0.000 0.481 209 A N 3.237 125.912 122.820 -0.242 0.000 2.475 209 A HA 0.456 4.776 4.320 0.000 0.000 0.301 209 A C -0.780 176.767 177.584 -0.061 0.000 1.059 209 A CA -0.815 51.179 52.037 -0.072 0.000 0.710 209 A CB 1.121 20.139 19.000 0.030 0.000 1.288 209 A HN 0.592 nan 8.150 nan 0.000 0.408 210 L N 1.331 122.573 121.223 0.031 0.000 2.426 210 L HA 0.259 4.599 4.340 0.000 0.000 0.271 210 L C 0.365 177.259 176.870 0.039 0.000 1.169 210 L CA 0.233 55.098 54.840 0.042 0.000 0.836 210 L CB 0.640 42.731 42.059 0.053 0.000 1.112 210 L HN 0.712 nan 8.230 nan 0.000 0.465 211 Q N 4.734 124.564 119.800 0.050 0.000 2.523 211 Q HA 0.504 4.844 4.340 0.000 0.000 0.251 211 Q C -0.704 175.418 176.000 0.204 0.000 1.033 211 Q CA -0.141 55.709 55.803 0.079 0.000 0.746 211 Q CB 1.466 30.214 28.738 0.016 0.000 1.189 211 Q HN 0.626 nan 8.270 nan 0.000 0.508 212 L N -0.297 121.046 121.223 0.200 0.000 3.080 212 L HA 0.740 5.080 4.340 0.000 0.000 0.223 212 L C 0.545 177.590 176.870 0.293 0.000 1.949 212 L CA -0.605 54.384 54.840 0.248 0.000 2.355 212 L CB 0.301 42.402 42.059 0.069 0.000 2.276 212 L HN 0.693 nan 8.230 nan 0.000 0.601 213 G N -0.755 108.229 108.800 0.306 0.000 2.760 213 G HA2 -0.318 3.642 3.960 0.000 0.000 0.246 213 G HA3 -0.318 3.642 3.960 0.000 0.000 0.246 213 G C 0.034 175.135 174.900 0.336 0.000 1.359 213 G CA 0.694 45.992 45.100 0.329 0.000 0.861 213 G HN 0.910 nan 8.290 nan 0.000 0.541 214 H N -0.474 118.650 119.070 0.090 0.000 2.426 214 H HA 0.022 4.578 4.556 -0.000 0.000 0.298 214 H C 2.226 177.447 175.328 -0.177 0.000 1.107 214 H CA 2.837 58.815 56.048 -0.117 0.000 1.298 214 H CB -0.183 29.366 29.762 -0.354 0.000 1.377 214 H HN 0.412 nan 8.280 nan 0.000 0.519 215 F N -0.242 119.755 119.950 0.078 0.000 2.780 215 F HA 0.109 4.636 4.527 0.000 0.000 0.299 215 F C 0.803 176.541 175.800 -0.103 0.000 1.146 215 F CA 0.009 58.031 58.000 0.037 0.000 1.428 215 F CB -0.154 39.050 39.000 0.340 0.000 1.115 215 F HN -0.092 nan 8.300 nan 0.000 0.583 216 V N 1.662 121.500 119.914 -0.126 0.000 2.529 216 V HA -0.069 4.051 4.120 0.000 0.000 0.292 216 V C 1.432 177.352 176.094 -0.289 0.000 1.028 216 V CA 0.197 62.285 62.300 -0.353 0.000 1.074 216 V CB 1.197 32.829 31.823 -0.318 0.000 0.958 216 V HN 0.233 nan 8.190 nan 0.000 0.481 217 K N 5.331 125.631 120.400 -0.166 0.000 2.141 217 K HA 0.155 4.475 4.320 0.000 0.000 0.202 217 K C 0.729 177.248 176.600 -0.134 0.000 1.045 217 K CA 0.532 56.743 56.287 -0.127 0.000 0.971 217 K CB 0.380 32.865 32.500 -0.025 0.000 0.795 217 K HN 0.826 nan 8.250 nan 0.000 0.459 218 R N -0.276 120.181 120.500 -0.071 0.000 2.712 218 R HA 0.265 4.605 4.340 0.000 0.000 0.272 218 R C -1.217 175.125 176.300 0.069 0.000 1.032 218 R CA -0.843 55.247 56.100 -0.018 0.000 0.874 218 R CB 0.488 30.805 30.300 0.028 0.000 1.256 218 R HN -0.165 nan 8.270 nan 0.000 0.468 219 I N 1.808 122.451 120.570 0.122 0.000 2.325 219 I HA 0.248 4.418 4.170 0.000 0.000 0.291 219 I C 0.835 177.135 176.117 0.306 0.000 1.019 219 I CA -0.383 61.041 61.300 0.207 0.000 1.302 219 I CB 0.696 38.777 38.000 0.136 0.000 1.401 219 I HN 0.862 nan 8.210 nan 0.000 0.485 220 K N 3.958 124.550 120.400 0.320 0.000 2.412 220 K HA 0.440 4.760 4.320 0.000 0.000 0.281 220 K C 1.117 177.881 176.600 0.274 0.000 1.027 220 K CA 0.230 56.676 56.287 0.265 0.000 0.989 220 K CB -0.216 32.431 32.500 0.244 0.000 0.935 220 K HN 1.172 nan 8.250 nan 0.000 0.475 221 G N 0.382 109.245 108.800 0.106 0.000 2.159 221 G HA2 -0.156 3.804 3.960 0.000 0.000 0.227 221 G HA3 -0.156 3.804 3.960 0.000 0.000 0.227 221 G C -0.284 174.357 174.900 -0.432 0.000 0.986 221 G CA 0.334 45.352 45.100 -0.136 0.000 0.651 221 G HN 0.849 nan 8.290 nan 0.000 0.523 222 Y N 0.808 121.149 120.300 0.068 0.000 2.545 222 Y HA 0.633 5.183 4.550 -0.000 0.000 0.348 222 Y C 0.907 176.840 175.900 0.055 0.000 1.002 222 Y CA -0.377 57.763 58.100 0.066 0.000 1.039 222 Y CB 1.797 40.307 38.460 0.084 0.000 1.271 222 Y HN 0.426 nan 8.280 nan 0.000 0.467 223 S N 1.294 117.102 115.700 0.180 0.000 2.580 223 S HA 0.002 4.472 4.470 0.000 0.000 0.266 223 S C 1.095 175.776 174.600 0.134 0.000 1.354 223 S CA -0.482 57.792 58.200 0.124 0.000 1.008 223 S CB 0.529 63.793 63.200 0.106 0.000 0.898 223 S HN 0.798 nan 8.310 nan 0.000 0.555 224 L N 1.986 123.259 121.223 0.083 0.000 1.990 224 L HA -0.085 4.255 4.340 0.000 0.000 0.213 224 L C 2.749 179.650 176.870 0.053 0.000 1.072 224 L CA 2.576 57.448 54.840 0.054 0.000 0.755 224 L CB -1.330 40.745 42.059 0.027 0.000 0.889 224 L HN 0.967 nan 8.230 nan 0.000 0.432 225 A N -0.911 121.951 122.820 0.071 0.000 1.883 225 A HA -0.253 4.067 4.320 0.000 0.000 0.217 225 A C 1.990 179.674 177.584 0.166 0.000 1.186 225 A CA 2.071 54.160 52.037 0.087 0.000 0.624 225 A CB -0.911 18.163 19.000 0.123 0.000 0.822 225 A HN 0.553 nan 8.150 nan 0.000 0.444 226 D N -0.746 119.774 120.400 0.198 0.000 2.117 226 D HA -0.098 4.542 4.640 0.000 0.000 0.197 226 D C 2.267 178.650 176.300 0.138 0.000 0.987 226 D CA 1.498 55.629 54.000 0.220 0.000 0.829 226 D CB -0.455 40.507 40.800 0.270 0.000 0.961 226 D HN 0.386 nan 8.370 nan 0.000 0.460 227 S N 0.008 115.785 115.700 0.128 0.000 2.370 227 S HA -0.237 4.233 4.470 0.000 0.000 0.226 227 S C 1.875 176.517 174.600 0.070 0.000 1.033 227 S CA 1.437 59.685 58.200 0.081 0.000 1.011 227 S CB -0.106 63.153 63.200 0.098 0.000 0.852 227 S HN 0.242 nan 8.310 nan 0.000 0.457 228 Q N -0.634 119.180 119.800 0.023 0.000 2.084 228 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 228 Q C 2.211 178.212 176.000 0.000 0.000 0.978 228 Q CA 1.666 57.453 55.803 -0.026 0.000 0.844 228 Q CB -0.261 28.390 28.738 -0.145 0.000 0.898 228 Q HN 0.677 nan 8.270 nan 0.000 0.426 229 H N 0.185 119.298 119.070 0.072 0.000 2.326 229 H HA -0.056 4.500 4.556 0.000 0.000 0.301 229 H C 2.211 177.565 175.328 0.043 0.000 1.081 229 H CA 1.108 57.188 56.048 0.053 0.000 1.334 229 H CB -0.071 29.711 29.762 0.034 0.000 1.385 229 H HN 0.223 nan 8.280 nan 0.000 0.504 230 L N -0.337 120.972 121.223 0.143 0.000 2.046 230 L HA -0.184 4.156 4.340 0.000 0.000 0.208 230 L C 2.559 179.473 176.870 0.074 0.000 1.077 230 L CA 1.061 55.929 54.840 0.047 0.000 0.747 230 L CB -0.534 41.475 42.059 -0.083 0.000 0.896 230 L HN 0.109 nan 8.230 nan 0.000 0.432 231 F N 0.956 120.891 119.950 -0.024 0.000 2.095 231 F HA -0.254 4.273 4.527 0.000 0.000 0.298 231 F C 2.470 178.266 175.800 -0.008 0.000 1.104 231 F CA 1.406 59.395 58.000 -0.018 0.000 1.232 231 F CB -0.278 38.706 39.000 -0.027 0.000 0.987 231 F HN -0.001 nan 8.300 nan 0.000 0.475 232 A N -0.243 122.656 122.820 0.131 0.000 1.940 232 A HA -0.141 4.179 4.320 0.000 0.000 0.219 232 A C 2.316 179.860 177.584 -0.067 0.000 1.176 232 A CA 1.950 53.997 52.037 0.016 0.000 0.631 232 A CB -1.395 17.656 19.000 0.085 0.000 0.814 232 A HN 0.308 nan 8.150 nan 0.000 0.446 233 V N -0.045 119.862 119.914 -0.012 0.000 2.261 233 V HA -0.252 3.868 4.120 0.000 0.000 0.246 233 V C 2.586 178.690 176.094 0.018 0.000 1.047 233 V CA 2.080 64.389 62.300 0.015 0.000 1.015 233 V CB -0.677 31.174 31.823 0.047 0.000 0.642 233 V HN 0.580 nan 8.190 nan 0.000 0.446 234 L N -0.606 120.575 121.223 -0.071 0.000 2.044 234 L HA -0.178 4.162 4.340 0.000 0.000 0.205 234 L C 2.628 179.386 176.870 -0.186 0.000 1.075 234 L CA 1.693 56.482 54.840 -0.085 0.000 0.747 234 L CB -0.629 41.365 42.059 -0.108 0.000 0.903 234 L HN 0.350 nan 8.230 nan 0.000 0.435 235 Q N 0.601 120.134 119.800 -0.446 0.000 2.170 235 Q HA -0.135 4.205 4.340 0.000 0.000 0.203 235 Q C 2.033 177.818 176.000 -0.358 0.000 0.976 235 Q CA 1.835 57.313 55.803 -0.542 0.000 0.858 235 Q CB -0.460 27.631 28.738 -1.078 0.000 0.907 235 Q HN 0.401 nan 8.270 nan 0.000 0.433 236 G N -0.663 107.972 108.800 -0.274 0.000 2.432 236 G HA2 -0.253 3.707 3.960 0.000 0.000 0.219 236 G HA3 -0.253 3.707 3.960 0.000 0.000 0.219 236 G C 1.231 175.959 174.900 -0.286 0.000 1.135 236 G CA 0.850 45.799 45.100 -0.252 0.000 0.767 236 G HN 0.452 nan 8.290 nan 0.000 0.550 237 H N -0.224 118.734 119.070 -0.187 0.000 2.428 237 H HA 0.016 4.572 4.556 -0.000 0.000 0.296 237 H C 2.769 177.989 175.328 -0.180 0.000 1.062 237 H CA 1.074 57.029 56.048 -0.155 0.000 1.350 237 H CB 0.078 29.765 29.762 -0.124 0.000 1.403 237 H HN 0.208 nan 8.280 nan 0.000 0.533 238 V N 0.860 120.694 119.914 -0.133 0.000 2.295 238 V HA -0.206 3.914 4.120 0.000 0.000 0.246 238 V C 2.529 178.393 176.094 -0.384 0.000 1.049 238 V CA 2.346 64.511 62.300 -0.225 0.000 1.024 238 V CB -0.643 31.016 31.823 -0.273 0.000 0.648 238 V HN 0.581 nan 8.190 nan 0.000 0.447 239 T N -2.379 111.866 114.554 -0.517 0.000 3.107 239 T HA 0.088 4.438 4.350 0.000 0.000 0.249 239 T C 0.919 175.420 174.700 -0.332 0.000 1.096 239 T CA -0.300 61.391 62.100 -0.683 0.000 1.012 239 T CB -0.244 68.064 68.868 -0.933 0.000 0.977 239 T HN 0.321 nan 8.240 nan 0.000 0.527 240 R N 1.009 121.365 120.500 -0.241 0.000 2.523 240 R HA 0.105 4.445 4.340 0.000 0.000 0.281 240 R C 1.176 177.420 176.300 -0.092 0.000 0.969 240 R CA -0.105 55.901 56.100 -0.156 0.000 1.093 240 R CB 0.122 30.334 30.300 -0.146 0.000 0.917 240 R HN 0.345 nan 8.270 nan 0.000 0.408 241 L N 3.402 124.593 121.223 -0.054 0.000 2.079 241 L HA -0.221 4.120 4.340 0.000 0.000 0.210 241 L C 1.738 178.614 176.870 0.010 0.000 1.081 241 L CA 1.468 56.304 54.840 -0.007 0.000 0.752 241 L CB -0.205 41.853 42.059 -0.001 0.000 0.896 241 L HN 0.712 nan 8.230 nan 0.000 0.433 242 E N -0.158 120.041 120.200 -0.002 0.000 2.333 242 E HA -0.151 4.199 4.350 0.000 0.000 0.198 242 E C 1.229 177.845 176.600 0.027 0.000 1.007 242 E CA 0.646 57.054 56.400 0.013 0.000 0.845 242 E CB -0.089 29.614 29.700 0.005 0.000 0.766 242 E HN 0.360 nan 8.360 nan 0.000 0.507 243 N N -0.056 118.652 118.700 0.015 0.000 2.235 243 N HA 0.026 4.766 4.740 0.000 0.000 0.209 243 N C -0.477 175.072 175.510 0.065 0.000 1.122 243 N CA 0.349 53.415 53.050 0.027 0.000 0.845 243 N CB 0.723 39.205 38.487 -0.009 0.000 1.004 243 N HN 0.160 nan 8.380 nan 0.000 0.499 244 T N -3.135 111.476 114.554 0.096 0.000 2.924 244 T HA 0.644 4.994 4.350 0.000 0.000 0.291 244 T C -0.503 174.324 174.700 0.212 0.000 1.045 244 T CA -0.852 61.362 62.100 0.190 0.000 1.015 244 T CB 2.456 71.454 68.868 0.217 0.000 1.103 244 T HN -0.216 nan 8.240 nan 0.000 0.496 245 V N 0.967 121.067 119.914 0.309 0.000 2.709 245 V HA 0.760 4.880 4.120 0.000 0.000 0.308 245 V C -0.887 175.441 176.094 0.390 0.000 1.062 245 V CA -1.051 61.435 62.300 0.310 0.000 0.901 245 V CB 1.930 33.957 31.823 0.340 0.000 1.003 245 V HN 1.115 nan 8.190 nan 0.000 0.425 246 R N 6.375 127.033 120.500 0.262 0.000 2.445 246 R HA 0.426 4.766 4.340 0.000 0.000 0.308 246 R C -1.498 174.911 176.300 0.182 0.000 0.961 246 R CA -0.625 55.607 56.100 0.220 0.000 0.862 246 R CB 1.251 31.607 30.300 0.094 0.000 1.144 246 R HN 0.816 nan 8.270 nan 0.000 0.447 247 W N 6.438 127.721 121.300 -0.028 0.000 2.475 247 W HA 0.368 5.028 4.660 -0.000 0.000 0.317 247 W C -1.062 175.274 176.519 -0.304 0.000 1.046 247 W CA -1.064 56.081 57.345 -0.333 0.000 1.215 247 W CB 1.453 30.577 29.460 -0.561 0.000 1.335 247 W HN 0.533 nan 8.180 nan 0.000 0.471 248 R N 5.410 125.410 120.500 -0.834 0.000 2.198 248 R HA 0.197 4.537 4.340 0.000 0.000 0.339 248 R C -1.011 174.951 176.300 -0.564 0.000 1.020 248 R CA -0.379 55.420 56.100 -0.502 0.000 0.864 248 R CB 0.448 30.514 30.300 -0.390 0.000 1.105 248 R HN 0.404 nan 8.270 nan 0.000 0.463 249 W N 3.130 124.374 121.300 -0.093 0.000 2.238 249 W HA 0.212 4.872 4.660 0.000 0.000 0.321 249 W C 0.187 176.718 176.519 0.018 0.000 1.293 249 W CA -0.144 57.271 57.345 0.116 0.000 1.204 249 W CB 0.848 30.427 29.460 0.198 0.000 1.167 249 W HN 0.423 nan 8.180 nan 0.000 0.553 250 E N 1.594 121.993 120.200 0.332 0.000 2.227 250 E HA 0.563 4.913 4.350 0.000 0.000 0.268 250 E C -0.422 176.331 176.600 0.255 0.000 0.907 250 E CA -1.113 55.412 56.400 0.209 0.000 0.786 250 E CB 1.657 31.425 29.700 0.113 0.000 1.191 250 E HN 0.488 nan 8.360 nan 0.000 0.411 251 A N 1.298 124.212 122.820 0.156 0.000 2.565 251 A HA 0.345 4.665 4.320 0.000 0.000 0.237 251 A C 1.262 178.928 177.584 0.136 0.000 1.053 251 A CA 1.110 53.222 52.037 0.124 0.000 0.755 251 A CB -0.583 18.455 19.000 0.063 0.000 0.980 251 A HN 0.910 nan 8.150 nan 0.000 0.506 252 G N 1.775 110.651 108.800 0.127 0.000 2.199 252 G HA2 -0.206 3.754 3.960 0.000 0.000 0.254 252 G HA3 -0.206 3.754 3.960 0.000 0.000 0.254 252 G C -0.012 175.001 174.900 0.190 0.000 0.982 252 G CA 0.389 45.551 45.100 0.104 0.000 0.632 252 G HN 0.877 nan 8.290 nan 0.000 0.529 253 D N 0.324 120.927 120.400 0.337 0.000 2.414 253 D HA 0.492 5.132 4.640 0.000 0.000 0.242 253 D C 0.365 176.961 176.300 0.494 0.000 1.129 253 D CA 0.302 54.579 54.000 0.462 0.000 0.885 253 D CB 1.736 42.967 40.800 0.718 0.000 1.198 253 D HN 0.225 nan 8.370 nan 0.000 0.437 254 V N 1.283 121.426 119.914 0.381 0.000 2.588 254 V HA 0.709 4.829 4.120 0.000 0.000 0.304 254 V C -0.066 176.205 176.094 0.294 0.000 1.042 254 V CA -0.879 61.641 62.300 0.366 0.000 0.877 254 V CB 1.771 33.703 31.823 0.183 0.000 0.996 254 V HN 0.670 nan 8.190 nan 0.000 0.425 255 A N 5.764 128.791 122.820 0.344 0.000 2.350 255 A HA 0.954 5.274 4.320 0.000 0.000 0.324 255 A C -0.907 176.745 177.584 0.113 0.000 1.118 255 A CA -0.580 51.480 52.037 0.039 0.000 0.783 255 A CB 1.051 20.124 19.000 0.121 0.000 1.236 255 A HN 0.752 nan 8.150 nan 0.000 0.457 256 I N 1.577 122.083 120.570 -0.108 0.000 2.499 256 I HA 0.485 4.655 4.170 0.000 0.000 0.288 256 I C -1.015 175.028 176.117 -0.122 0.000 1.048 256 I CA -0.341 60.912 61.300 -0.079 0.000 1.062 256 I CB 1.642 39.659 38.000 0.027 0.000 1.238 256 I HN 0.943 nan 8.210 nan 0.000 0.426 257 W N 4.652 125.851 121.300 -0.169 0.000 2.864 257 W HA 0.584 5.244 4.660 0.000 0.000 0.343 257 W C -0.978 175.534 176.519 -0.011 0.000 1.109 257 W CA -0.943 56.296 57.345 -0.176 0.000 1.192 257 W CB 0.638 30.019 29.460 -0.132 0.000 1.426 257 W HN 0.295 nan 8.180 nan 0.000 0.529 258 D N 2.189 122.728 120.400 0.232 0.000 2.411 258 D HA 0.030 4.670 4.640 0.000 0.000 0.225 258 D C 0.505 177.017 176.300 0.355 0.000 1.156 258 D CA 0.020 54.138 54.000 0.196 0.000 0.874 258 D CB 0.484 41.391 40.800 0.178 0.000 1.034 258 D HN 0.629 nan 8.370 nan 0.000 0.502 259 N N 3.015 121.923 118.700 0.346 0.000 2.573 259 N HA -0.071 4.669 4.740 0.000 0.000 0.187 259 N C 1.210 176.958 175.510 0.396 0.000 1.107 259 N CA 0.743 54.087 53.050 0.490 0.000 0.918 259 N CB 0.194 38.944 38.487 0.439 0.000 0.966 259 N HN 0.332 nan 8.380 nan 0.000 0.448 260 R N -1.046 119.625 120.500 0.284 0.000 2.240 260 R HA 0.212 4.552 4.340 0.000 0.000 0.203 260 R C 0.509 176.952 176.300 0.237 0.000 1.011 260 R CA 0.924 57.157 56.100 0.220 0.000 1.007 260 R CB 0.363 30.649 30.300 -0.024 0.000 0.911 260 R HN 0.127 nan 8.270 nan 0.000 0.468 261 A N 0.919 123.899 122.820 0.266 0.000 2.568 261 A HA 0.187 4.507 4.320 0.000 0.000 0.287 261 A C -0.042 177.665 177.584 0.206 0.000 0.967 261 A CA -0.343 51.822 52.037 0.213 0.000 1.004 261 A CB 0.390 19.502 19.000 0.186 0.000 1.233 261 A HN 0.191 nan 8.150 nan 0.000 0.513 262 T N -3.417 111.294 114.554 0.261 0.000 2.841 262 T HA 0.722 5.072 4.350 0.000 0.000 0.296 262 T C -0.838 174.015 174.700 0.254 0.000 1.166 262 T CA -0.648 61.622 62.100 0.284 0.000 1.007 262 T CB 1.588 70.709 68.868 0.421 0.000 1.253 262 T HN 0.211 nan 8.240 nan 0.000 0.511 263 Q N 0.085 120.029 119.800 0.241 0.000 2.496 263 Q HA 0.578 4.918 4.340 0.000 0.000 0.286 263 Q C -0.973 175.155 176.000 0.214 0.000 1.103 263 Q CA -1.153 54.750 55.803 0.166 0.000 0.813 263 Q CB 2.175 31.036 28.738 0.205 0.000 1.444 263 Q HN 0.930 nan 8.270 nan 0.000 0.443 264 H N -1.162 117.815 119.070 -0.154 0.000 2.990 264 H HA 0.533 5.089 4.556 -0.000 0.000 0.343 264 H C -1.927 173.021 175.328 -0.632 0.000 1.270 264 H CA -0.738 54.974 56.048 -0.560 0.000 1.118 264 H CB 1.547 30.525 29.762 -1.307 0.000 1.861 264 H HN 0.730 nan 8.280 nan 0.000 0.544 265 Y N 0.786 120.551 120.300 -0.891 0.000 2.401 265 Y HA 0.557 5.107 4.550 0.000 0.000 0.330 265 Y C -1.595 173.983 175.900 -0.536 0.000 1.071 265 Y CA -0.501 57.081 58.100 -0.864 0.000 1.049 265 Y CB 1.832 39.309 38.460 -1.638 0.000 1.239 265 Y HN 1.021 nan 8.280 nan 0.000 0.437 266 A N 5.544 128.198 122.820 -0.278 0.000 2.276 266 A HA 0.626 4.946 4.320 0.000 0.000 0.300 266 A C -1.090 176.482 177.584 -0.020 0.000 1.235 266 A CA -0.582 51.401 52.037 -0.091 0.000 0.867 266 A CB 0.127 19.096 19.000 -0.052 0.000 1.137 266 A HN 0.566 nan 8.150 nan 0.000 0.527 267 V N 3.142 123.157 119.914 0.169 0.000 2.508 267 V HA 0.090 4.210 4.120 0.000 0.000 0.281 267 V C 0.277 176.497 176.094 0.211 0.000 1.041 267 V CA 0.040 62.483 62.300 0.238 0.000 1.016 267 V CB 1.139 33.076 31.823 0.191 0.000 0.984 267 V HN 0.890 nan 8.190 nan 0.000 0.478 268 D N 3.995 124.448 120.400 0.089 0.000 2.638 268 D HA 0.167 4.807 4.640 0.000 0.000 0.245 268 D C 0.360 176.581 176.300 -0.131 0.000 1.176 268 D CA -0.490 53.466 54.000 -0.073 0.000 0.996 268 D CB 0.348 41.053 40.800 -0.159 0.000 1.012 268 D HN 0.702 nan 8.370 nan 0.000 0.515 269 D N 0.278 120.672 120.400 -0.010 0.000 2.535 269 D HA -0.030 4.610 4.640 0.000 0.000 0.229 269 D C 0.569 176.880 176.300 0.017 0.000 1.238 269 D CA -0.290 53.708 54.000 -0.002 0.000 0.824 269 D CB -0.961 39.880 40.800 0.068 0.000 1.045 269 D HN 0.521 nan 8.370 nan 0.000 0.500 270 Y N -1.833 118.470 120.300 0.005 0.000 2.481 270 Y HA 0.547 5.097 4.550 -0.000 0.000 0.247 270 Y C 1.477 177.377 175.900 -0.001 0.000 1.151 270 Y CA -0.598 57.506 58.100 0.005 0.000 1.238 270 Y CB 0.196 38.662 38.460 0.010 0.000 1.179 270 Y HN 0.040 nan 8.280 nan 0.000 0.524 271 G N 1.938 110.581 108.800 -0.262 0.000 2.596 271 G HA2 -0.456 3.504 3.960 0.000 0.000 0.304 271 G HA3 -0.456 3.504 3.960 0.000 0.000 0.304 271 G C 1.052 175.897 174.900 -0.092 0.000 1.189 271 G CA 1.649 46.656 45.100 -0.155 0.000 0.986 271 G HN 0.892 nan 8.290 nan 0.000 0.548 272 T N -0.823 113.732 114.554 0.002 0.000 3.086 272 T HA 0.394 4.744 4.350 0.000 0.000 0.250 272 T C 0.931 175.690 174.700 0.097 0.000 1.074 272 T CA 1.093 63.216 62.100 0.039 0.000 0.988 272 T CB 0.087 68.966 68.868 0.018 0.000 0.988 272 T HN 0.728 nan 8.240 nan 0.000 0.530 273 Q N 2.975 122.865 119.800 0.150 0.000 2.247 273 Q HA 0.166 4.506 4.340 0.000 0.000 0.288 273 Q C -2.423 173.676 176.000 0.164 0.000 1.079 273 Q CA -1.298 54.595 55.803 0.150 0.000 0.932 273 Q CB -0.022 28.812 28.738 0.160 0.000 1.133 273 Q HN 0.306 nan 8.270 nan 0.000 0.377 274 P HA 0.010 nan 4.420 nan 0.000 0.266 274 P C -0.878 176.400 177.300 -0.037 0.000 1.195 274 P CA 0.193 63.317 63.100 0.040 0.000 0.768 274 P CB 0.570 32.280 31.700 0.016 0.000 0.838 275 R N 3.236 123.694 120.500 -0.069 0.000 2.515 275 R HA 0.564 4.904 4.340 0.000 0.000 0.291 275 R C -1.567 174.652 176.300 -0.136 0.000 1.046 275 R CA -0.471 55.507 56.100 -0.204 0.000 0.914 275 R CB 0.871 30.876 30.300 -0.491 0.000 1.191 275 R HN 0.438 nan 8.270 nan 0.000 0.435 276 I N 5.769 126.255 120.570 -0.140 0.000 2.478 276 I HA 0.376 4.546 4.170 0.000 0.000 0.287 276 I C -0.445 175.586 176.117 -0.144 0.000 1.042 276 I CA -1.098 60.140 61.300 -0.103 0.000 1.067 276 I CB 2.116 40.082 38.000 -0.056 0.000 1.233 276 I HN 0.386 nan 8.210 nan 0.000 0.431 277 V N 2.962 122.793 119.914 -0.138 0.000 2.962 277 V HA 0.709 4.829 4.120 0.000 0.000 0.313 277 V C -0.717 175.341 176.094 -0.060 0.000 1.099 277 V CA -0.843 61.363 62.300 -0.158 0.000 0.971 277 V CB 2.283 33.943 31.823 -0.272 0.000 1.028 277 V HN 0.744 nan 8.190 nan 0.000 0.430 278 R N 1.592 122.074 120.500 -0.030 0.000 2.621 278 R HA 0.710 5.050 4.340 0.000 0.000 0.292 278 R C -0.827 175.500 176.300 0.045 0.000 0.969 278 R CA -0.715 55.393 56.100 0.015 0.000 0.887 278 R CB 2.622 32.931 30.300 0.015 0.000 1.180 278 R HN 0.880 nan 8.270 nan 0.000 0.450 279 R N 2.325 122.861 120.500 0.060 0.000 2.621 279 R HA 0.524 4.864 4.340 0.000 0.000 0.292 279 R C -1.452 174.880 176.300 0.054 0.000 0.969 279 R CA -0.619 55.522 56.100 0.069 0.000 0.887 279 R CB 1.866 32.227 30.300 0.102 0.000 1.180 279 R HN 0.338 nan 8.270 nan 0.000 0.450 280 V N 2.818 122.746 119.914 0.023 0.000 2.495 280 V HA 0.419 4.539 4.120 0.000 0.000 0.298 280 V C -0.242 175.810 176.094 -0.070 0.000 1.031 280 V CA -0.651 61.650 62.300 0.002 0.000 0.871 280 V CB 2.053 33.875 31.823 -0.001 0.000 0.988 280 V HN 0.799 nan 8.190 nan 0.000 0.432 281 T N 6.020 120.537 114.554 -0.062 0.000 2.824 281 T HA 0.671 5.021 4.350 0.000 0.000 0.280 281 T C -0.417 174.202 174.700 -0.135 0.000 0.995 281 T CA -0.325 61.717 62.100 -0.096 0.000 1.009 281 T CB 1.011 69.865 68.868 -0.022 0.000 0.955 281 T HN 0.364 nan 8.240 nan 0.000 0.452 282 L N 2.391 123.519 121.223 -0.158 0.000 2.307 282 L HA 0.645 4.985 4.340 0.000 0.000 0.284 282 L C 0.751 177.538 176.870 -0.138 0.000 1.023 282 L CA -1.287 53.450 54.840 -0.171 0.000 0.810 282 L CB 1.235 43.181 42.059 -0.188 0.000 1.231 282 L HN 0.693 nan 8.230 nan 0.000 0.423 283 A N 2.302 125.038 122.820 -0.141 0.000 2.540 283 A HA 0.471 4.791 4.320 0.000 0.000 0.239 283 A C 0.566 178.071 177.584 -0.132 0.000 1.061 283 A CA 0.544 52.508 52.037 -0.121 0.000 0.758 283 A CB -0.008 18.923 19.000 -0.115 0.000 0.991 283 A HN 0.843 nan 8.150 nan 0.000 0.502 284 G N 1.390 110.102 108.800 -0.146 0.000 2.667 284 G HA2 0.597 4.557 3.960 0.000 0.000 0.310 284 G HA3 0.597 4.557 3.960 0.000 0.000 0.310 284 G C -0.676 174.097 174.900 -0.212 0.000 1.259 284 G CA -0.616 44.363 45.100 -0.200 0.000 1.019 284 G HN 0.729 nan 8.290 nan 0.000 0.496 285 E N -1.262 118.786 120.200 -0.253 0.000 2.254 285 E HA 0.485 4.835 4.350 0.000 0.000 0.258 285 E C -0.272 176.183 176.600 -0.241 0.000 1.033 285 E CA -0.743 55.533 56.400 -0.207 0.000 0.893 285 E CB 1.463 31.053 29.700 -0.183 0.000 1.204 285 E HN 0.197 nan 8.360 nan 0.000 0.425 286 V N 2.788 122.612 119.914 -0.150 0.000 2.521 286 V HA 0.155 4.275 4.120 0.000 0.000 0.286 286 V C -2.070 173.957 176.094 -0.112 0.000 1.034 286 V CA -1.308 60.929 62.300 -0.105 0.000 1.045 286 V CB 0.254 32.056 31.823 -0.034 0.000 0.974 286 V HN 0.545 nan 8.190 nan 0.000 0.480 287 P HA 0.174 nan 4.420 nan 0.000 0.268 287 P C -0.806 176.474 177.300 -0.033 0.000 1.205 287 P CA -0.001 63.047 63.100 -0.087 0.000 0.771 287 P CB 0.556 32.245 31.700 -0.018 0.000 0.858 288 V N 3.114 122.996 119.914 -0.053 0.000 2.417 288 V HA 0.551 4.671 4.120 0.000 0.000 0.291 288 V C 0.951 177.019 176.094 -0.043 0.000 1.024 288 V CA -0.502 61.785 62.300 -0.021 0.000 0.861 288 V CB 1.335 33.147 31.823 -0.019 0.000 0.985 288 V HN 0.723 nan 8.190 nan 0.000 0.436 289 G N 2.442 111.228 108.800 -0.023 0.000 2.616 289 G HA2 0.358 4.318 3.960 0.000 0.000 0.268 289 G HA3 0.358 4.318 3.960 0.000 0.000 0.268 289 G C 1.077 175.973 174.900 -0.007 0.000 1.213 289 G CA -0.309 44.761 45.100 -0.050 0.000 0.926 289 G HN 0.520 nan 8.290 nan 0.000 0.523 290 V N 0.797 120.703 119.914 -0.012 0.000 2.469 290 V HA -0.135 3.985 4.120 0.000 0.000 0.251 290 V C 2.204 178.325 176.094 0.044 0.000 1.064 290 V CA 2.341 64.644 62.300 0.006 0.000 1.066 290 V CB -0.476 31.354 31.823 0.012 0.000 0.667 290 V HN 0.864 nan 8.190 nan 0.000 0.461 291 D N -0.661 119.788 120.400 0.081 0.000 2.325 291 D HA 0.210 4.850 4.640 0.000 0.000 0.225 291 D C 1.531 177.883 176.300 0.086 0.000 1.096 291 D CA 0.749 54.803 54.000 0.090 0.000 0.844 291 D CB 0.181 41.054 40.800 0.122 0.000 0.925 291 D HN 0.420 nan 8.370 nan 0.000 0.513 292 G N 0.023 108.868 108.800 0.076 0.000 2.179 292 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 292 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 292 G C 0.178 175.137 174.900 0.098 0.000 0.977 292 G CA 0.068 45.208 45.100 0.067 0.000 0.641 292 G HN 0.466 nan 8.290 nan 0.000 0.533 293 Q N -0.312 119.586 119.800 0.164 0.000 2.394 293 Q HA 0.605 4.945 4.340 0.000 0.000 0.248 293 Q C 0.450 176.609 176.000 0.265 0.000 0.992 293 Q CA 0.134 56.081 55.803 0.241 0.000 0.888 293 Q CB 0.829 29.805 28.738 0.397 0.000 1.257 293 Q HN 0.478 nan 8.270 nan 0.000 0.462 294 L N 0.717 122.102 121.223 0.269 0.000 2.334 294 L HA 0.382 4.722 4.340 0.000 0.000 0.273 294 L C 0.087 177.167 176.870 0.350 0.000 1.013 294 L CA -0.816 54.154 54.840 0.217 0.000 0.816 294 L CB 1.859 43.987 42.059 0.116 0.000 1.278 294 L HN 0.596 nan 8.230 nan 0.000 0.431 295 S N 1.670 117.517 115.700 0.244 0.000 2.569 295 S HA 0.314 4.784 4.470 0.000 0.000 0.274 295 S C -0.170 174.518 174.600 0.147 0.000 1.353 295 S CA -0.362 57.975 58.200 0.230 0.000 1.023 295 S CB 0.356 63.607 63.200 0.085 0.000 0.876 295 S HN 0.680 nan 8.310 nan 0.000 0.540 296 R N -0.365 120.193 120.500 0.098 0.000 2.566 296 R HA 0.412 4.752 4.340 0.000 0.000 0.271 296 R C -1.583 174.733 176.300 0.026 0.000 1.071 296 R CA -0.717 55.414 56.100 0.052 0.000 0.915 296 R CB 0.477 30.809 30.300 0.054 0.000 1.228 296 R HN 0.431 nan 8.270 nan 0.000 0.449 297 T N 2.103 116.680 114.554 0.038 0.000 2.884 297 T HA 0.136 4.486 4.350 0.000 0.000 0.298 297 T C 1.086 175.825 174.700 0.064 0.000 0.998 297 T CA 0.365 62.509 62.100 0.073 0.000 1.124 297 T CB 1.212 70.152 68.868 0.119 0.000 0.931 297 T HN 0.743 nan 8.240 nan 0.000 0.531 298 T N 0.445 115.042 114.554 0.072 0.000 2.975 298 T HA 0.296 4.646 4.350 0.000 0.000 0.257 298 T C 0.583 175.307 174.700 0.040 0.000 1.003 298 T CA -0.410 61.719 62.100 0.049 0.000 0.932 298 T CB 0.578 69.476 68.868 0.050 0.000 1.087 298 T HN 0.430 nan 8.240 nan 0.000 0.512 299 R N 0.523 121.053 120.500 0.050 0.000 2.626 299 R HA 0.651 4.991 4.340 0.000 0.000 0.274 299 R C -1.530 174.756 176.300 -0.023 0.000 1.031 299 R CA -0.156 55.952 56.100 0.013 0.000 0.898 299 R CB 1.824 32.133 30.300 0.016 0.000 1.222 299 R HN 0.308 nan 8.270 nan 0.000 0.455 300 K N 0.000 120.346 120.400 -0.090 0.000 2.780 300 K HA 0.000 4.320 4.320 0.000 0.000 0.191 300 K CA 0.000 56.151 56.287 -0.227 0.000 0.838 300 K CB 0.000 32.412 32.500 -0.147 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543