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 1vz5_1_B DATA FIRST_RESID 13 DATA SEQUENCE LELDVHPVAG RIGAEIRGVK LSPDLDAATV EAIQAALVRH KVIFFRGQTH DATA SEQUENCE LDDQSQEGFA KLLGEPVAXX XXPVVDGTRY LLQLDXXXXX RANSWHTDVT DATA SEQUENCE FVEAYPKASI LRSVVAPASG GDTVWANTAA AYQELPEPLR ELADKLWAVH DATA SEQUENCE SNEXXXXXXX XXXXXXXXXX XXXXXXXXVY ETEHPVVRVH PISGERALQL DATA SEQUENCE GHFVKRIKGY SLADSQHLFA VLQGHVTRLE NTVRWRWEAG DVAIWDNRAT DATA SEQUENCE QHYAVDDYGT QPRIVRRVTL AGEVPVGVDG QLSRTTRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.879 176.870 0.014 0.000 1.165 13 L CA 0.000 54.848 54.840 0.014 0.000 0.813 13 L CB 0.000 42.071 42.059 0.019 0.000 0.961 14 E N 5.187 125.395 120.200 0.013 0.000 2.129 14 E HA 0.700 5.050 4.350 0.000 0.000 0.268 14 E C -1.008 175.602 176.600 0.016 0.000 0.900 14 E CA -0.452 55.954 56.400 0.010 0.000 0.755 14 E CB 1.522 31.223 29.700 0.001 0.000 1.117 14 E HN 0.738 nan 8.360 nan 0.000 0.410 15 L N 1.074 122.310 121.223 0.020 0.000 2.456 15 L HA 0.330 4.670 4.340 0.000 0.000 0.257 15 L C 0.458 177.334 176.870 0.009 0.000 1.162 15 L CA -0.942 53.916 54.840 0.029 0.000 0.808 15 L CB 1.205 43.291 42.059 0.044 0.000 1.136 15 L HN 0.601 nan 8.230 nan 0.000 0.466 16 D N 1.487 121.905 120.400 0.031 0.000 2.470 16 D HA 0.207 4.847 4.640 0.000 0.000 0.226 16 D C -0.839 175.482 176.300 0.035 0.000 1.196 16 D CA -0.021 54.005 54.000 0.043 0.000 0.979 16 D CB 0.231 41.104 40.800 0.121 0.000 1.059 16 D HN 0.033 nan 8.370 nan 0.000 0.515 17 V N 4.992 124.832 119.914 -0.123 0.000 2.435 17 V HA 0.299 4.419 4.120 0.000 0.000 0.290 17 V C 0.033 175.923 176.094 -0.339 0.000 1.030 17 V CA -0.699 61.511 62.300 -0.150 0.000 0.881 17 V CB 1.721 33.462 31.823 -0.137 0.000 0.983 17 V HN 0.458 nan 8.190 nan 0.000 0.445 18 H N 4.071 123.058 119.070 -0.137 0.000 2.991 18 H HA 0.298 4.854 4.556 0.000 0.000 0.304 18 H C -2.654 172.601 175.328 -0.122 0.000 1.040 18 H CA -1.763 54.228 56.048 -0.095 0.000 1.410 18 H CB 2.001 31.732 29.762 -0.051 0.000 1.529 18 H HN 0.435 nan 8.280 nan 0.000 0.509 19 P HA -0.114 nan 4.420 nan 0.000 0.263 19 P C 0.909 178.222 177.300 0.022 0.000 1.175 19 P CA 0.235 63.289 63.100 -0.078 0.000 0.761 19 P CB 1.410 33.089 31.700 -0.034 0.000 0.794 20 V N 2.421 122.365 119.914 0.051 0.000 2.490 20 V HA 0.153 4.273 4.120 0.000 0.000 0.238 20 V C 0.987 177.126 176.094 0.074 0.000 1.056 20 V CA 1.744 64.099 62.300 0.091 0.000 1.075 20 V CB -0.732 31.189 31.823 0.163 0.000 0.746 20 V HN 0.602 nan 8.190 nan 0.000 0.479 21 A N -0.334 122.540 122.820 0.091 0.000 2.313 21 A HA 0.670 4.990 4.320 0.000 0.000 0.323 21 A C 1.358 178.983 177.584 0.070 0.000 1.133 21 A CA 0.224 52.308 52.037 0.078 0.000 0.847 21 A CB 0.927 19.988 19.000 0.101 0.000 1.308 21 A HN 0.338 nan 8.150 nan 0.000 0.475 22 G N -0.739 108.095 108.800 0.056 0.000 2.432 22 G HA2 -0.091 3.869 3.960 0.000 0.000 0.219 22 G HA3 -0.091 3.869 3.960 0.000 0.000 0.219 22 G C 1.163 176.098 174.900 0.060 0.000 1.135 22 G CA 0.922 46.051 45.100 0.050 0.000 0.767 22 G HN 0.674 nan 8.290 nan 0.000 0.550 23 R N -1.311 119.230 120.500 0.068 0.000 2.509 23 R HA 0.535 4.875 4.340 0.000 0.000 0.297 23 R C -0.352 175.997 176.300 0.083 0.000 0.951 23 R CA -0.138 56.000 56.100 0.064 0.000 1.103 23 R CB 0.868 31.197 30.300 0.048 0.000 1.283 23 R HN 0.375 nan 8.270 nan 0.000 0.534 24 I N -1.200 119.435 120.570 0.109 0.000 2.800 24 I HA 0.486 4.656 4.170 0.000 0.000 0.294 24 I C -1.755 174.442 176.117 0.135 0.000 1.538 24 I CA -0.198 61.175 61.300 0.122 0.000 1.010 24 I CB 2.173 40.249 38.000 0.127 0.000 1.381 24 I HN 0.201 nan 8.210 nan 0.000 0.462 25 G N 4.541 113.401 108.800 0.100 0.000 3.055 25 G HA2 0.521 4.481 3.960 0.000 0.000 0.686 25 G HA3 0.521 4.481 3.960 0.000 0.000 0.686 25 G C -1.148 173.750 174.900 -0.003 0.000 1.087 25 G CA -0.246 44.909 45.100 0.091 0.000 0.779 25 G HN 1.685 nan 8.290 nan 0.000 0.599 26 A N 1.799 124.541 122.820 -0.130 0.000 2.459 26 A HA 0.819 5.139 4.320 0.000 0.000 0.296 26 A C -0.232 177.268 177.584 -0.141 0.000 1.039 26 A CA -0.038 51.848 52.037 -0.253 0.000 0.698 26 A CB 1.747 20.296 19.000 -0.751 0.000 1.261 26 A HN 1.081 nan 8.150 nan 0.000 0.405 27 E N 2.035 122.217 120.200 -0.029 0.000 2.283 27 E HA 0.526 4.876 4.350 0.000 0.000 0.278 27 E C -1.091 175.408 176.600 -0.169 0.000 1.027 27 E CA -0.328 56.029 56.400 -0.071 0.000 0.843 27 E CB 0.682 30.423 29.700 0.068 0.000 1.062 27 E HN 0.558 nan 8.360 nan 0.000 0.401 28 I N 4.842 125.173 120.570 -0.400 0.000 2.362 28 I HA 0.332 4.502 4.170 0.000 0.000 0.289 28 I C 0.242 176.279 176.117 -0.133 0.000 0.994 28 I CA -0.540 60.577 61.300 -0.305 0.000 1.158 28 I CB 1.345 39.029 38.000 -0.527 0.000 1.315 28 I HN 0.368 nan 8.210 nan 0.000 0.451 29 R N 3.369 123.882 120.500 0.022 0.000 2.596 29 R HA 0.613 4.953 4.340 0.000 0.000 0.267 29 R C 0.839 177.193 176.300 0.090 0.000 1.026 29 R CA -0.255 55.881 56.100 0.060 0.000 1.087 29 R CB 1.210 31.534 30.300 0.039 0.000 1.132 29 R HN 0.889 nan 8.270 nan 0.000 0.531 30 G N -0.016 108.836 108.800 0.087 0.000 2.143 30 G HA2 -0.229 3.731 3.960 0.000 0.000 0.248 30 G HA3 -0.229 3.731 3.960 0.000 0.000 0.248 30 G C -0.365 174.584 174.900 0.081 0.000 0.991 30 G CA 0.012 45.155 45.100 0.072 0.000 0.689 30 G HN 0.353 nan 8.290 nan 0.000 0.522 31 V N 0.066 120.058 119.914 0.130 0.000 2.483 31 V HA 0.795 4.915 4.120 0.000 0.000 0.297 31 V C 0.424 176.557 176.094 0.065 0.000 1.027 31 V CA -0.254 62.116 62.300 0.117 0.000 0.855 31 V CB 1.521 33.485 31.823 0.235 0.000 0.995 31 V HN 0.760 nan 8.190 nan 0.000 0.424 32 K N 5.755 126.126 120.400 -0.048 0.000 2.263 32 K HA 0.676 4.996 4.320 0.000 0.000 0.282 32 K C -0.413 176.072 176.600 -0.191 0.000 1.089 32 K CA -0.364 55.835 56.287 -0.147 0.000 0.907 32 K CB 0.260 32.559 32.500 -0.334 0.000 1.148 32 K HN 0.721 nan 8.250 nan 0.000 0.470 33 L N 2.448 123.538 121.223 -0.222 0.000 2.490 33 L HA 0.371 4.711 4.340 0.000 0.000 0.274 33 L C 0.936 177.660 176.870 -0.242 0.000 1.201 33 L CA 0.231 54.737 54.840 -0.557 0.000 0.869 33 L CB 0.666 42.062 42.059 -1.106 0.000 1.123 33 L HN 1.017 nan 8.230 nan 0.000 0.484 34 S N 1.719 117.307 115.700 -0.187 0.000 2.643 34 S HA 0.391 4.861 4.470 0.000 0.000 0.266 34 S C -2.637 172.058 174.600 0.159 0.000 1.130 34 S CA -0.968 57.250 58.200 0.030 0.000 0.817 34 S CB 1.636 64.843 63.200 0.013 0.000 1.107 34 S HN 0.282 nan 8.310 nan 0.000 0.471 35 P HA 0.164 nan 4.420 nan 0.000 0.230 35 P C 0.016 177.361 177.300 0.075 0.000 1.158 35 P CA 0.845 64.013 63.100 0.114 0.000 0.769 35 P CB -0.108 31.638 31.700 0.077 0.000 0.807 36 D N -1.312 119.124 120.400 0.059 0.000 2.369 36 D HA 0.090 4.730 4.640 0.000 0.000 0.211 36 D C 0.700 177.019 176.300 0.031 0.000 1.077 36 D CA -0.028 53.992 54.000 0.033 0.000 0.842 36 D CB 0.058 40.867 40.800 0.016 0.000 0.947 36 D HN 0.196 nan 8.370 nan 0.000 0.509 37 L N 2.528 123.783 121.223 0.052 0.000 2.615 37 L HA -0.081 4.259 4.340 0.000 0.000 0.284 37 L C 0.751 177.645 176.870 0.040 0.000 1.237 37 L CA 0.112 54.981 54.840 0.048 0.000 0.905 37 L CB 0.133 42.249 42.059 0.094 0.000 1.149 37 L HN 0.076 nan 8.230 nan 0.000 0.499 38 D N 2.097 122.514 120.400 0.027 0.000 2.361 38 D HA 0.171 4.811 4.640 0.000 0.000 0.239 38 D C 0.939 177.254 176.300 0.024 0.000 1.200 38 D CA 0.071 54.084 54.000 0.021 0.000 0.915 38 D CB 0.917 41.726 40.800 0.016 0.000 1.170 38 D HN 0.514 nan 8.370 nan 0.000 0.444 39 A N 1.069 123.897 122.820 0.015 0.000 1.972 39 A HA -0.000 4.320 4.320 0.000 0.000 0.219 39 A C 2.183 179.777 177.584 0.015 0.000 1.169 39 A CA 1.900 53.943 52.037 0.011 0.000 0.635 39 A CB -1.258 17.744 19.000 0.003 0.000 0.810 39 A HN 0.703 nan 8.150 nan 0.000 0.446 40 A N -0.979 121.851 122.820 0.018 0.000 1.873 40 A HA -0.038 4.282 4.320 0.000 0.000 0.215 40 A C 2.307 179.910 177.584 0.032 0.000 1.186 40 A CA 2.155 54.203 52.037 0.020 0.000 0.616 40 A CB -1.212 17.798 19.000 0.017 0.000 0.823 40 A HN 0.414 nan 8.150 nan 0.000 0.442 41 T N -0.091 114.487 114.554 0.040 0.000 2.684 41 T HA -0.138 4.212 4.350 0.000 0.000 0.267 41 T C 1.885 176.632 174.700 0.079 0.000 1.036 41 T CA 1.705 63.841 62.100 0.060 0.000 1.148 41 T CB -0.521 68.382 68.868 0.059 0.000 0.863 41 T HN 0.141 nan 8.240 nan 0.000 0.436 42 V N 1.504 121.460 119.914 0.070 0.000 2.343 42 V HA -0.190 3.930 4.120 0.000 0.000 0.247 42 V C 2.541 178.662 176.094 0.046 0.000 1.051 42 V CA 1.979 64.320 62.300 0.069 0.000 1.036 42 V CB -0.618 31.225 31.823 0.033 0.000 0.654 42 V HN 0.576 nan 8.190 nan 0.000 0.451 43 E N 0.376 120.593 120.200 0.030 0.000 2.077 43 E HA -0.213 4.137 4.350 0.000 0.000 0.193 43 E C 2.192 178.810 176.600 0.030 0.000 0.989 43 E CA 1.370 57.782 56.400 0.019 0.000 0.800 43 E CB -0.202 29.504 29.700 0.010 0.000 0.746 43 E HN 0.566 nan 8.360 nan 0.000 0.452 44 A N 0.910 123.757 122.820 0.044 0.000 1.968 44 A HA -0.076 4.244 4.320 0.000 0.000 0.217 44 A C 2.131 179.759 177.584 0.074 0.000 1.169 44 A CA 0.841 52.908 52.037 0.050 0.000 0.638 44 A CB -0.450 18.580 19.000 0.050 0.000 0.812 44 A HN 0.323 nan 8.150 nan 0.000 0.446 45 I N -0.487 120.149 120.570 0.109 0.000 2.226 45 I HA -0.274 3.896 4.170 0.000 0.000 0.245 45 I C 2.730 178.910 176.117 0.105 0.000 1.100 45 I CA 1.153 62.550 61.300 0.161 0.000 1.374 45 I CB -0.297 37.846 38.000 0.238 0.000 1.057 45 I HN 0.366 nan 8.210 nan 0.000 0.413 46 Q N 0.535 120.372 119.800 0.062 0.000 2.084 46 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 46 Q C 2.475 178.485 176.000 0.016 0.000 0.978 46 Q CA 1.832 57.651 55.803 0.026 0.000 0.844 46 Q CB -0.389 28.351 28.738 0.004 0.000 0.898 46 Q HN 0.563 nan 8.270 nan 0.000 0.426 47 A N 1.163 123.991 122.820 0.013 0.000 1.902 47 A HA -0.095 4.225 4.320 0.000 0.000 0.217 47 A C 2.343 179.918 177.584 -0.016 0.000 1.181 47 A CA 1.842 53.873 52.037 -0.010 0.000 0.623 47 A CB -0.636 18.358 19.000 -0.009 0.000 0.818 47 A HN 0.372 nan 8.150 nan 0.000 0.443 48 A N -0.598 122.242 122.820 0.032 0.000 1.902 48 A HA -0.037 4.283 4.320 0.000 0.000 0.217 48 A C 2.124 179.747 177.584 0.064 0.000 1.181 48 A CA 1.739 53.831 52.037 0.092 0.000 0.623 48 A CB -0.573 18.487 19.000 0.101 0.000 0.818 48 A HN 0.633 nan 8.150 nan 0.000 0.443 49 L N -0.165 121.074 121.223 0.026 0.000 2.027 49 L HA -0.091 4.249 4.340 0.000 0.000 0.206 49 L C 2.420 179.276 176.870 -0.023 0.000 1.074 49 L CA 1.826 56.667 54.840 0.001 0.000 0.745 49 L CB -0.523 41.543 42.059 0.013 0.000 0.898 49 L HN 0.155 nan 8.230 nan 0.000 0.433 50 V N -0.114 119.773 119.914 -0.046 0.000 2.295 50 V HA -0.297 3.823 4.120 0.000 0.000 0.246 50 V C 2.773 178.761 176.094 -0.178 0.000 1.049 50 V CA 2.176 64.406 62.300 -0.117 0.000 1.024 50 V CB -0.700 31.041 31.823 -0.136 0.000 0.648 50 V HN 0.504 nan 8.190 nan 0.000 0.447 51 R N -1.052 119.322 120.500 -0.211 0.000 2.073 51 R HA -0.138 4.202 4.340 0.000 0.000 0.234 51 R C 2.235 178.286 176.300 -0.414 0.000 1.134 51 R CA 1.642 57.527 56.100 -0.359 0.000 0.952 51 R CB -0.121 29.870 30.300 -0.515 0.000 0.850 51 R HN 0.605 nan 8.270 nan 0.000 0.433 52 H N -1.037 117.986 119.070 -0.078 0.000 2.740 52 H HA 0.210 4.766 4.556 0.000 0.000 0.265 52 H C 0.683 175.956 175.328 -0.093 0.000 0.978 52 H CA 0.521 56.520 56.048 -0.081 0.000 1.198 52 H CB 1.014 30.712 29.762 -0.106 0.000 1.467 52 H HN 0.068 nan 8.280 nan 0.000 0.511 53 K N -0.542 119.856 120.400 -0.003 0.000 3.467 53 K HA -0.161 4.159 4.320 0.000 0.000 0.375 53 K C -0.001 176.555 176.600 -0.073 0.000 0.589 53 K CA 1.234 57.522 56.287 0.002 0.000 1.651 53 K CB -0.920 31.607 32.500 0.045 0.000 1.135 53 K HN 0.178 nan 8.250 nan 0.000 0.459 54 V N 1.260 121.022 119.914 -0.254 0.000 2.808 54 V HA 0.725 4.845 4.120 0.000 0.000 0.308 54 V C -1.338 174.253 176.094 -0.839 0.000 1.099 54 V CA -0.554 61.359 62.300 -0.644 0.000 0.920 54 V CB 1.544 32.622 31.823 -1.240 0.000 1.014 54 V HN 0.288 nan 8.190 nan 0.000 0.425 55 I N 2.680 122.701 120.570 -0.915 0.000 2.785 55 I HA 0.747 4.917 4.170 0.000 0.000 0.302 55 I C -1.567 173.824 176.117 -1.211 0.000 1.069 55 I CA -0.735 60.018 61.300 -0.912 0.000 1.045 55 I CB 2.337 40.066 38.000 -0.451 0.000 1.236 55 I HN 0.466 nan 8.210 nan 0.000 0.429 56 F N 3.177 122.687 119.950 -0.732 0.000 2.551 56 F HA 0.662 5.189 4.527 0.000 0.000 0.316 56 F C -0.919 174.440 175.800 -0.736 0.000 1.089 56 F CA -0.631 56.891 58.000 -0.798 0.000 0.915 56 F CB 1.986 40.155 39.000 -1.385 0.000 1.186 56 F HN 0.235 nan 8.300 nan 0.000 0.456 57 F N 2.321 122.254 119.950 -0.028 0.000 2.539 57 F HA 0.560 5.087 4.527 0.000 0.000 0.328 57 F C 0.033 175.897 175.800 0.107 0.000 1.148 57 F CA -0.931 57.087 58.000 0.030 0.000 0.940 57 F CB 1.491 40.482 39.000 -0.016 0.000 1.194 57 F HN 0.274 nan 8.300 nan 0.000 0.438 58 R N 0.780 121.448 120.500 0.281 0.000 2.573 58 R HA 0.649 4.989 4.340 0.000 0.000 0.272 58 R C 0.767 177.195 176.300 0.213 0.000 1.009 58 R CA -0.453 55.810 56.100 0.271 0.000 1.059 58 R CB 1.132 31.577 30.300 0.242 0.000 1.112 58 R HN 0.889 nan 8.270 nan 0.000 0.517 59 G N 1.113 110.021 108.800 0.180 0.000 2.176 59 G HA2 -0.233 3.727 3.960 0.000 0.000 0.252 59 G HA3 -0.233 3.727 3.960 0.000 0.000 0.252 59 G C 0.087 175.076 174.900 0.149 0.000 1.024 59 G CA -0.134 45.051 45.100 0.143 0.000 0.755 59 G HN 0.483 nan 8.290 nan 0.000 0.507 60 Q N 0.824 120.680 119.800 0.094 0.000 3.170 60 Q HA 0.175 4.515 4.340 0.000 0.000 0.346 60 Q C 1.864 177.648 176.000 -0.361 0.000 1.333 60 Q CA 0.797 56.540 55.803 -0.099 0.000 0.958 60 Q CB -0.237 28.425 28.738 -0.127 0.000 1.600 60 Q HN 0.746 nan 8.270 nan 0.000 0.482 61 T N -3.270 111.222 114.554 -0.104 0.000 3.055 61 T HA -0.105 4.245 4.350 0.000 0.000 0.265 61 T C 1.402 176.041 174.700 -0.102 0.000 1.111 61 T CA 0.948 63.009 62.100 -0.066 0.000 1.118 61 T CB -0.223 68.668 68.868 0.039 0.000 0.909 61 T HN 0.549 nan 8.240 nan 0.000 0.501 62 H N 0.136 119.212 119.070 0.010 0.000 2.548 62 H HA 0.228 4.784 4.556 0.000 0.000 0.268 62 H C 0.824 176.151 175.328 -0.003 0.000 0.975 62 H CA -0.280 55.769 56.048 0.002 0.000 1.195 62 H CB -0.371 29.387 29.762 -0.007 0.000 1.397 62 H HN 0.321 nan 8.280 nan 0.000 0.572 63 L N 4.848 125.695 121.223 -0.626 0.000 2.401 63 L HA 0.110 4.450 4.340 0.000 0.000 0.283 63 L C -0.293 176.504 176.870 -0.121 0.000 1.151 63 L CA -0.485 54.163 54.840 -0.320 0.000 0.942 63 L CB -0.050 41.773 42.059 -0.394 0.000 1.283 63 L HN 0.281 nan 8.230 nan 0.000 0.442 64 D N 0.940 121.319 120.400 -0.036 0.000 2.511 64 D HA 0.088 4.728 4.640 0.000 0.000 0.276 64 D C 0.600 176.905 176.300 0.009 0.000 1.220 64 D CA -0.409 53.585 54.000 -0.011 0.000 1.077 64 D CB 0.512 41.316 40.800 0.006 0.000 1.126 64 D HN 0.294 nan 8.370 nan 0.000 0.583 65 D N -0.712 119.697 120.400 0.016 0.000 2.106 65 D HA -0.178 4.463 4.640 0.000 0.000 0.191 65 D C 1.909 178.234 176.300 0.042 0.000 0.997 65 D CA 1.691 55.707 54.000 0.027 0.000 0.834 65 D CB -0.235 40.578 40.800 0.023 0.000 0.956 65 D HN 0.368 nan 8.370 nan 0.000 0.448 66 Q N 0.432 120.255 119.800 0.039 0.000 2.079 66 Q HA -0.074 4.266 4.340 0.000 0.000 0.200 66 Q C 2.297 178.334 176.000 0.062 0.000 0.974 66 Q CA 1.521 57.352 55.803 0.048 0.000 0.840 66 Q CB -0.591 28.169 28.738 0.038 0.000 0.898 66 Q HN 0.371 nan 8.270 nan 0.000 0.430 67 S N -0.283 115.453 115.700 0.060 0.000 2.428 67 S HA -0.191 4.279 4.470 0.000 0.000 0.230 67 S C 1.966 176.632 174.600 0.110 0.000 1.014 67 S CA 0.970 59.218 58.200 0.079 0.000 0.957 67 S CB -0.206 63.041 63.200 0.079 0.000 0.784 67 S HN 0.421 nan 8.310 nan 0.000 0.499 68 Q N 1.328 121.182 119.800 0.090 0.000 2.050 68 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 68 Q C 2.260 178.345 176.000 0.142 0.000 0.980 68 Q CA 1.746 57.626 55.803 0.128 0.000 0.840 68 Q CB -0.282 28.505 28.738 0.081 0.000 0.898 68 Q HN 0.797 nan 8.270 nan 0.000 0.424 69 E N -0.902 119.357 120.200 0.099 0.000 2.051 69 E HA -0.166 4.184 4.350 0.000 0.000 0.192 69 E C 1.856 178.491 176.600 0.058 0.000 0.991 69 E CA 1.298 57.750 56.400 0.087 0.000 0.799 69 E CB -0.395 29.377 29.700 0.120 0.000 0.748 69 E HN 0.531 nan 8.360 nan 0.000 0.449 70 G N 0.250 109.096 108.800 0.077 0.000 2.422 70 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 70 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 70 G C 1.354 176.287 174.900 0.055 0.000 1.146 70 G CA 0.702 45.836 45.100 0.058 0.000 0.769 70 G HN 0.409 nan 8.290 nan 0.000 0.547 71 F N 2.538 122.470 119.950 -0.031 0.000 2.171 71 F HA 0.141 4.668 4.527 0.000 0.000 0.300 71 F C 2.636 178.391 175.800 -0.075 0.000 1.090 71 F CA 1.092 59.057 58.000 -0.057 0.000 1.293 71 F CB -0.364 38.592 39.000 -0.074 0.000 1.013 71 F HN 0.210 nan 8.300 nan 0.000 0.486 72 A N 0.544 123.142 122.820 -0.370 0.000 1.933 72 A HA -0.201 4.119 4.320 0.000 0.000 0.218 72 A C 2.222 179.564 177.584 -0.403 0.000 1.175 72 A CA 1.737 53.491 52.037 -0.472 0.000 0.628 72 A CB -0.735 18.139 19.000 -0.210 0.000 0.814 72 A HN 0.491 nan 8.150 nan 0.000 0.444 73 K N -0.299 119.939 120.400 -0.269 0.000 2.362 73 K HA 0.061 4.381 4.320 0.000 0.000 0.200 73 K C 1.374 177.844 176.600 -0.217 0.000 1.046 73 K CA 0.708 56.865 56.287 -0.217 0.000 0.952 73 K CB -0.270 32.152 32.500 -0.129 0.000 0.753 73 K HN 0.510 nan 8.250 nan 0.000 0.466 74 L N 0.403 121.460 121.223 -0.277 0.000 2.395 74 L HA -0.067 4.273 4.340 0.000 0.000 0.218 74 L C 1.774 178.493 176.870 -0.252 0.000 1.130 74 L CA 0.663 55.366 54.840 -0.227 0.000 0.826 74 L CB -0.143 41.799 42.059 -0.195 0.000 0.941 74 L HN 0.175 nan 8.230 nan 0.000 0.451 75 L N -1.277 119.740 121.223 -0.343 0.000 2.556 75 L HA 0.364 4.704 4.340 0.000 0.000 0.226 75 L C 0.923 177.665 176.870 -0.212 0.000 1.089 75 L CA 0.279 54.950 54.840 -0.281 0.000 0.864 75 L CB 0.321 42.162 42.059 -0.362 0.000 1.067 75 L HN 0.318 nan 8.230 nan 0.000 0.477 76 G N -0.339 108.330 108.800 -0.218 0.000 2.321 76 G HA2 0.188 4.148 3.960 0.000 0.000 0.296 76 G HA3 0.188 4.148 3.960 0.000 0.000 0.296 76 G C -1.713 173.062 174.900 -0.208 0.000 1.287 76 G CA -0.659 44.328 45.100 -0.189 0.000 0.846 76 G HN -0.149 nan 8.290 nan 0.000 0.508 77 E N 1.244 121.323 120.200 -0.200 0.000 2.081 77 E HA 0.435 4.785 4.350 0.000 0.000 0.276 77 E C -2.455 173.962 176.600 -0.305 0.000 0.950 77 E CA -1.930 54.330 56.400 -0.233 0.000 0.776 77 E CB 1.401 31.000 29.700 -0.169 0.000 1.094 77 E HN 0.121 nan 8.360 nan 0.000 0.402 78 P HA -0.055 nan 4.420 nan 0.000 0.267 78 P C -0.235 176.774 177.300 -0.484 0.000 1.200 78 P CA -0.222 62.526 63.100 -0.587 0.000 0.772 78 P CB 0.594 31.655 31.700 -1.065 0.000 0.855 79 V N 1.216 121.006 119.914 -0.206 0.000 2.427 79 V HA 0.756 4.876 4.120 0.000 0.000 0.286 79 V C 0.003 176.205 176.094 0.180 0.000 1.034 79 V CA -0.695 61.589 62.300 -0.027 0.000 0.893 79 V CB 0.827 32.640 31.823 -0.017 0.000 0.982 79 V HN 0.673 nan 8.190 nan 0.000 0.452 86 V N -0.807 119.110 119.914 0.005 0.000 3.096 86 V HA 0.747 4.868 4.120 0.000 0.000 0.319 86 V C 0.276 176.373 176.094 0.004 0.000 1.082 86 V CA -0.922 61.382 62.300 0.007 0.000 1.022 86 V CB 1.564 33.377 31.823 -0.016 0.000 1.103 86 V HN 0.298 nan 8.190 nan 0.000 0.455 87 V N 1.984 121.905 119.914 0.011 0.000 2.673 87 V HA 0.080 4.200 4.120 0.000 0.000 0.303 87 V C 0.383 176.476 176.094 -0.001 0.000 1.046 87 V CA 0.113 62.418 62.300 0.009 0.000 1.126 87 V CB -0.175 31.658 31.823 0.016 0.000 0.934 87 V HN 0.969 nan 8.190 nan 0.000 0.487 88 D N 3.639 124.038 120.400 -0.002 0.000 2.525 88 D HA 0.300 4.940 4.640 0.000 0.000 0.235 88 D C 1.204 177.501 176.300 -0.006 0.000 1.137 88 D CA 1.673 55.669 54.000 -0.006 0.000 0.868 88 D CB 0.834 41.632 40.800 -0.003 0.000 1.180 88 D HN 1.003 nan 8.370 nan 0.000 0.465 89 G N 1.349 110.142 108.800 -0.012 0.000 2.159 89 G HA2 -0.232 3.728 3.960 0.000 0.000 0.256 89 G HA3 -0.232 3.728 3.960 0.000 0.000 0.256 89 G C 0.504 175.397 174.900 -0.011 0.000 0.977 89 G CA 0.761 45.855 45.100 -0.009 0.000 0.652 89 G HN 0.875 nan 8.290 nan 0.000 0.531 90 T N -4.343 110.197 114.554 -0.023 0.000 2.887 90 T HA 0.765 5.115 4.350 0.000 0.000 0.292 90 T C 0.783 175.423 174.700 -0.100 0.000 1.087 90 T CA -0.382 61.699 62.100 -0.030 0.000 1.009 90 T CB 2.179 71.053 68.868 0.010 0.000 1.203 90 T HN -0.004 nan 8.240 nan 0.000 0.518 91 R N -0.712 119.674 120.500 -0.191 0.000 2.175 91 R HA 0.196 4.536 4.340 0.000 0.000 0.202 91 R C 0.526 176.505 176.300 -0.535 0.000 1.018 91 R CA 0.638 56.442 56.100 -0.494 0.000 1.029 91 R CB 0.115 29.831 30.300 -0.972 0.000 0.959 91 R HN 0.762 nan 8.270 nan 0.000 0.480 92 Y N -1.081 119.219 120.300 0.000 0.000 2.499 92 Y HA 0.222 4.773 4.550 0.000 0.000 0.253 92 Y C 0.039 175.941 175.900 0.005 0.000 1.105 92 Y CA -0.696 57.404 58.100 -0.001 0.000 1.240 92 Y CB 0.512 38.965 38.460 -0.013 0.000 1.289 92 Y HN -0.121 nan 8.280 nan 0.000 0.534 93 L N 1.618 122.916 121.223 0.126 0.000 2.331 93 L HA 0.412 4.752 4.340 0.000 0.000 0.278 93 L C -0.905 176.006 176.870 0.068 0.000 1.106 93 L CA -0.424 54.471 54.840 0.091 0.000 0.824 93 L CB 0.525 42.624 42.059 0.067 0.000 1.142 93 L HN 0.006 nan 8.230 nan 0.000 0.443 94 L N 4.479 125.745 121.223 0.071 0.000 2.322 94 L HA 0.472 4.812 4.340 0.000 0.000 0.281 94 L C -0.345 176.559 176.870 0.056 0.000 1.014 94 L CA -0.043 54.837 54.840 0.065 0.000 0.815 94 L CB 1.706 43.815 42.059 0.083 0.000 1.247 94 L HN 0.735 nan 8.230 nan 0.000 0.421 95 Q N 3.975 123.801 119.800 0.045 0.000 2.256 95 Q HA 0.530 4.870 4.340 0.000 0.000 0.254 95 Q C -1.681 174.343 176.000 0.041 0.000 0.916 95 Q CA -0.591 55.232 55.803 0.033 0.000 0.932 95 Q CB 0.995 29.747 28.738 0.022 0.000 1.207 95 Q HN 0.467 nan 8.270 nan 0.000 0.426 96 L N 5.065 126.308 121.223 0.034 0.000 2.298 96 L HA 0.520 4.860 4.340 0.000 0.000 0.284 96 L C -0.730 176.153 176.870 0.022 0.000 1.013 96 L CA -0.499 54.367 54.840 0.043 0.000 0.824 96 L CB 0.592 42.691 42.059 0.066 0.000 1.221 96 L HN 0.861 nan 8.230 nan 0.000 0.418 104 A N 2.589 125.366 122.820 -0.072 0.000 3.249 104 A HA 0.163 4.483 4.320 0.000 0.000 0.297 104 A C -0.085 177.302 177.584 -0.328 0.000 1.302 104 A CA -0.634 51.321 52.037 -0.137 0.000 1.074 104 A CB -0.403 18.583 19.000 -0.024 0.000 1.132 104 A HN 0.606 nan 8.150 nan 0.000 0.575 105 N N 0.723 119.146 118.700 -0.462 0.000 3.298 105 N HA 0.186 4.926 4.740 0.000 0.000 0.292 105 N C -0.671 174.146 175.510 -1.154 0.000 1.271 105 N CA 0.136 52.586 53.050 -1.000 0.000 1.184 105 N CB 0.543 38.717 38.487 -0.522 0.000 1.452 105 N HN 0.182 nan 8.380 nan 0.000 0.534 106 S N 0.464 115.608 115.700 -0.926 0.000 2.543 106 S HA 0.352 4.822 4.470 0.000 0.000 0.273 106 S C -1.646 172.942 174.600 -0.021 0.000 1.152 106 S CA -0.861 57.176 58.200 -0.271 0.000 0.910 106 S CB 0.385 63.595 63.200 0.017 0.000 1.105 106 S HN 0.394 nan 8.310 nan 0.000 0.465 107 W N 6.111 127.522 121.300 0.185 0.000 2.303 107 W HA 0.442 5.102 4.660 0.000 0.000 0.318 107 W C 0.949 177.381 176.519 -0.144 0.000 1.362 107 W CA 0.326 57.714 57.345 0.072 0.000 1.234 107 W CB 0.501 30.026 29.460 0.108 0.000 1.248 107 W HN 0.677 nan 8.180 nan 0.000 0.546 108 H N 0.261 119.205 119.070 -0.209 0.000 3.042 108 H HA 0.456 5.012 4.556 0.000 0.000 0.346 108 H C -1.259 173.982 175.328 -0.146 0.000 1.294 108 H CA -1.111 54.688 56.048 -0.415 0.000 1.141 108 H CB 0.798 29.832 29.762 -1.214 0.000 1.872 108 H HN 0.057 nan 8.280 nan 0.000 0.541 109 T N 1.766 116.330 114.554 0.016 0.000 2.907 109 T HA 0.164 4.514 4.350 0.000 0.000 0.284 109 T C -0.252 174.562 174.700 0.190 0.000 1.004 109 T CA -0.632 61.500 62.100 0.052 0.000 1.063 109 T CB 0.797 69.649 68.868 -0.026 0.000 0.992 109 T HN 0.398 nan 8.240 nan 0.000 0.483 110 D N 1.966 122.513 120.400 0.246 0.000 2.390 110 D HA 0.155 4.795 4.640 0.000 0.000 0.249 110 D C 0.887 177.209 176.300 0.036 0.000 1.144 110 D CA 0.077 54.289 54.000 0.354 0.000 0.880 110 D CB 0.809 41.856 40.800 0.413 0.000 1.182 110 D HN 0.448 nan 8.370 nan 0.000 0.451 111 V N 2.026 121.898 119.914 -0.070 0.000 4.935 111 V HA -0.307 3.813 4.120 0.000 0.000 0.273 111 V C 1.789 177.382 176.094 -0.835 0.000 0.517 111 V CA 1.704 63.580 62.300 -0.707 0.000 0.745 111 V CB -2.789 28.770 31.823 -0.439 0.000 0.647 111 V HN 0.824 nan 8.190 nan 0.000 1.220 112 T N -2.466 111.717 114.554 -0.618 0.000 3.160 112 T HA 0.014 4.364 4.350 0.000 0.000 0.257 112 T C 1.091 175.740 174.700 -0.086 0.000 1.147 112 T CA 1.118 62.928 62.100 -0.483 0.000 1.064 112 T CB -0.505 68.059 68.868 -0.507 0.000 0.949 112 T HN 0.956 nan 8.240 nan 0.000 0.526 113 F N 2.200 122.090 119.950 -0.099 0.000 2.699 113 F HA 0.382 4.909 4.527 0.000 0.000 0.298 113 F C 0.648 176.487 175.800 0.064 0.000 1.154 113 F CA -0.950 57.067 58.000 0.029 0.000 1.457 113 F CB -1.171 37.773 39.000 -0.093 0.000 1.106 113 F HN 0.186 nan 8.300 nan 0.000 0.585 114 V N -1.625 118.181 119.914 -0.180 0.000 3.193 114 V HA 0.411 4.531 4.120 0.000 0.000 0.320 114 V C 1.088 177.266 176.094 0.139 0.000 1.112 114 V CA -0.743 61.559 62.300 0.003 0.000 1.026 114 V CB 1.654 33.432 31.823 -0.076 0.000 1.128 114 V HN 0.161 nan 8.190 nan 0.000 0.452 115 E N 1.338 121.583 120.200 0.076 0.000 2.021 115 E HA 0.185 4.535 4.350 0.000 0.000 0.189 115 E C 1.089 177.732 176.600 0.072 0.000 0.980 115 E CA 1.075 57.517 56.400 0.069 0.000 0.803 115 E CB 0.004 29.710 29.700 0.010 0.000 0.766 115 E HN 0.983 nan 8.360 nan 0.000 0.449 116 A N 1.230 124.039 122.820 -0.019 0.000 2.969 116 A HA 0.270 4.591 4.320 0.000 0.000 0.328 116 A C -0.672 176.832 177.584 -0.134 0.000 1.355 116 A CA -0.630 51.328 52.037 -0.132 0.000 1.018 116 A CB -0.615 18.323 19.000 -0.105 0.000 1.159 116 A HN 0.316 nan 8.150 nan 0.000 0.505 117 Y N 0.146 120.401 120.300 -0.075 0.000 2.281 117 Y HA 0.637 5.187 4.550 0.000 0.000 0.337 117 Y C -2.690 173.151 175.900 -0.098 0.000 1.304 117 Y CA -3.586 54.441 58.100 -0.122 0.000 1.465 117 Y CB -0.715 37.643 38.460 -0.169 0.000 1.350 117 Y HN 0.278 nan 8.280 nan 0.000 0.575 118 P HA -0.004 nan 4.420 nan 0.000 0.265 118 P C -0.115 177.212 177.300 0.046 0.000 1.187 118 P CA 0.158 63.288 63.100 0.049 0.000 0.766 118 P CB 0.639 32.371 31.700 0.052 0.000 0.820 119 K N 2.015 122.376 120.400 -0.065 0.000 2.361 119 K HA 0.374 4.694 4.320 0.000 0.000 0.196 119 K C 0.326 176.887 176.600 -0.065 0.000 1.039 119 K CA 0.254 56.495 56.287 -0.077 0.000 1.001 119 K CB 0.349 32.770 32.500 -0.131 0.000 0.795 119 K HN 0.397 nan 8.250 nan 0.000 0.495 120 A N 0.218 122.956 122.820 -0.137 0.000 2.597 120 A HA 0.579 4.899 4.320 0.000 0.000 0.292 120 A C -1.406 175.907 177.584 -0.452 0.000 1.057 120 A CA -0.835 51.025 52.037 -0.296 0.000 0.674 120 A CB 1.793 20.650 19.000 -0.239 0.000 1.278 120 A HN 0.082 nan 8.150 nan 0.000 0.416 121 S N -0.387 114.791 115.700 -0.871 0.000 2.570 121 S HA 0.777 5.247 4.470 0.000 0.000 0.286 121 S C -0.993 173.185 174.600 -0.703 0.000 1.099 121 S CA -0.352 57.345 58.200 -0.838 0.000 0.913 121 S CB 1.314 63.816 63.200 -1.164 0.000 1.085 121 S HN 0.564 nan 8.310 nan 0.000 0.480 122 I N 2.535 122.909 120.570 -0.327 0.000 2.410 122 I HA 0.464 4.634 4.170 0.000 0.000 0.286 122 I C -1.315 174.822 176.117 0.033 0.000 1.009 122 I CA -0.524 60.730 61.300 -0.076 0.000 1.111 122 I CB 1.512 39.521 38.000 0.014 0.000 1.262 122 I HN 0.316 nan 8.210 nan 0.000 0.443 123 L N 7.412 128.761 121.223 0.209 0.000 2.381 123 L HA 0.580 4.920 4.340 0.000 0.000 0.274 123 L C -0.620 176.433 176.870 0.305 0.000 0.988 123 L CA -0.256 54.765 54.840 0.301 0.000 0.824 123 L CB 1.495 43.909 42.059 0.592 0.000 1.263 123 L HN 0.570 nan 8.230 nan 0.000 0.410 124 R N 2.901 123.484 120.500 0.138 0.000 2.445 124 R HA 0.546 4.886 4.340 0.000 0.000 0.308 124 R C -0.899 175.377 176.300 -0.039 0.000 0.961 124 R CA -0.431 55.738 56.100 0.115 0.000 0.862 124 R CB 1.756 32.096 30.300 0.067 0.000 1.144 124 R HN 0.708 nan 8.270 nan 0.000 0.447 125 S N 2.774 118.463 115.700 -0.017 0.000 2.474 125 S HA 0.155 4.625 4.470 0.000 0.000 0.276 125 S C 0.794 175.380 174.600 -0.024 0.000 1.227 125 S CA -0.696 57.428 58.200 -0.126 0.000 1.050 125 S CB 1.065 64.314 63.200 0.083 0.000 0.939 125 S HN 0.489 nan 8.310 nan 0.000 0.490 126 V N 5.471 125.348 119.914 -0.063 0.000 2.521 126 V HA 0.219 4.339 4.120 0.000 0.000 0.239 126 V C 0.198 176.277 176.094 -0.024 0.000 1.053 126 V CA 0.525 62.807 62.300 -0.029 0.000 1.073 126 V CB 0.223 32.028 31.823 -0.031 0.000 0.746 126 V HN 0.694 nan 8.190 nan 0.000 0.476 127 V N 0.738 120.621 119.914 -0.051 0.000 2.483 127 V HA 0.814 4.934 4.120 0.000 0.000 0.297 127 V C -0.414 175.636 176.094 -0.073 0.000 1.027 127 V CA -0.527 61.748 62.300 -0.042 0.000 0.855 127 V CB 1.314 33.117 31.823 -0.035 0.000 0.995 127 V HN 0.325 nan 8.190 nan 0.000 0.424 128 A N 6.640 129.438 122.820 -0.038 0.000 2.287 128 A HA 0.905 5.225 4.320 0.000 0.000 0.317 128 A C -2.614 174.942 177.584 -0.046 0.000 1.220 128 A CA -1.692 50.321 52.037 -0.040 0.000 0.835 128 A CB 0.779 19.817 19.000 0.063 0.000 1.180 128 A HN 0.649 nan 8.150 nan 0.000 0.500 129 P HA 0.124 nan 4.420 nan 0.000 0.265 129 P C 1.026 178.320 177.300 -0.010 0.000 1.187 129 P CA 0.616 63.682 63.100 -0.056 0.000 0.766 129 P CB 0.820 32.460 31.700 -0.100 0.000 0.820 130 A N 2.370 125.195 122.820 0.008 0.000 1.972 130 A HA -0.010 4.310 4.320 0.000 0.000 0.219 130 A C 0.874 178.466 177.584 0.013 0.000 1.169 130 A CA 1.737 53.781 52.037 0.010 0.000 0.635 130 A CB -0.605 18.403 19.000 0.014 0.000 0.810 130 A HN 0.632 nan 8.150 nan 0.000 0.446 131 S N -2.937 112.781 115.700 0.030 0.000 2.540 131 S HA 0.639 5.109 4.470 0.000 0.000 0.275 131 S C -0.030 174.614 174.600 0.073 0.000 1.123 131 S CA 0.111 58.333 58.200 0.036 0.000 0.907 131 S CB 1.258 64.478 63.200 0.032 0.000 1.081 131 S HN 2.167 nan 8.310 nan 0.000 0.476 132 G N 0.817 109.660 108.800 0.073 0.000 2.728 132 G HA2 0.386 4.346 3.960 0.000 0.000 0.294 132 G HA3 0.386 4.346 3.960 0.000 0.000 0.294 132 G C 0.668 175.628 174.900 0.100 0.000 1.342 132 G CA 0.406 45.586 45.100 0.133 0.000 0.866 132 G HN 2.613 nan 8.290 nan 0.000 0.534 133 G N -1.225 107.672 108.800 0.162 0.000 2.144 133 G HA2 -0.011 3.949 3.960 0.000 0.000 0.218 133 G HA3 -0.011 3.949 3.960 0.000 0.000 0.218 133 G C 0.092 175.100 174.900 0.179 0.000 0.988 133 G CA 1.058 46.137 45.100 -0.036 0.000 0.659 133 G HN 1.269 nan 8.290 nan 0.000 0.522 134 D N 0.662 121.194 120.400 0.219 0.000 2.363 134 D HA 0.559 5.199 4.640 0.000 0.000 0.240 134 D C 0.721 177.194 176.300 0.289 0.000 1.236 134 D CA 0.799 54.955 54.000 0.260 0.000 0.927 134 D CB 0.707 41.576 40.800 0.116 0.000 1.150 134 D HN 0.105 nan 8.370 nan 0.000 0.458 135 T N -0.083 114.637 114.554 0.278 0.000 2.887 135 T HA 0.572 4.922 4.350 0.000 0.000 0.288 135 T C -0.500 174.108 174.700 -0.152 0.000 1.021 135 T CA -0.691 61.404 62.100 -0.008 0.000 1.000 135 T CB 1.567 70.381 68.868 -0.090 0.000 1.034 135 T HN 0.012 nan 8.240 nan 0.000 0.467 136 V N 2.027 121.739 119.914 -0.337 0.000 2.680 136 V HA 0.591 4.711 4.120 0.000 0.000 0.309 136 V C -0.887 175.101 176.094 -0.175 0.000 1.052 136 V CA -1.005 61.248 62.300 -0.079 0.000 0.908 136 V CB 2.052 33.826 31.823 -0.083 0.000 1.001 136 V HN 0.777 nan 8.190 nan 0.000 0.431 137 W N 1.409 122.845 121.300 0.227 0.000 2.781 137 W HA 0.811 5.471 4.660 0.000 0.000 0.345 137 W C -0.262 176.440 176.519 0.304 0.000 1.085 137 W CA -0.775 56.713 57.345 0.238 0.000 1.198 137 W CB 2.568 32.070 29.460 0.069 0.000 1.423 137 W HN 0.666 nan 8.180 nan 0.000 0.532 138 A N 2.449 125.542 122.820 0.455 0.000 2.365 138 A HA 0.375 4.695 4.320 0.000 0.000 0.318 138 A C -0.573 177.099 177.584 0.148 0.000 1.091 138 A CA -0.698 51.434 52.037 0.158 0.000 0.763 138 A CB 1.296 20.178 19.000 -0.196 0.000 1.248 138 A HN 0.500 nan 8.150 nan 0.000 0.442 139 N N 1.738 120.496 118.700 0.096 0.000 2.469 139 N HA 0.104 4.844 4.740 0.000 0.000 0.239 139 N C 1.063 176.607 175.510 0.056 0.000 1.053 139 N CA 0.527 53.630 53.050 0.088 0.000 0.937 139 N CB 0.949 39.480 38.487 0.074 0.000 1.163 139 N HN 0.668 nan 8.380 nan 0.000 0.509 140 T N 0.171 114.766 114.554 0.068 0.000 3.113 140 T HA 0.105 4.455 4.350 0.000 0.000 0.256 140 T C 1.538 176.281 174.700 0.071 0.000 1.131 140 T CA 0.582 62.713 62.100 0.051 0.000 1.074 140 T CB 0.119 69.017 68.868 0.050 0.000 0.944 140 T HN 0.325 nan 8.240 nan 0.000 0.516 141 A N 1.632 124.493 122.820 0.069 0.000 1.874 141 A HA 0.540 4.860 4.320 0.000 0.000 0.214 141 A C 2.771 180.411 177.584 0.093 0.000 1.189 141 A CA 1.187 53.265 52.037 0.069 0.000 0.615 141 A CB -1.296 17.721 19.000 0.028 0.000 0.830 141 A HN 0.660 nan 8.150 nan 0.000 0.443 142 A N 0.073 122.929 122.820 0.060 0.000 1.933 142 A HA 0.154 4.474 4.320 0.000 0.000 0.218 142 A C 2.474 180.083 177.584 0.042 0.000 1.175 142 A CA 2.062 54.126 52.037 0.045 0.000 0.628 142 A CB -0.977 18.043 19.000 0.033 0.000 0.814 142 A HN 1.019 nan 8.150 nan 0.000 0.444 143 A N -1.467 121.381 122.820 0.046 0.000 1.902 143 A HA -0.128 4.192 4.320 0.000 0.000 0.217 143 A C 2.147 179.736 177.584 0.007 0.000 1.181 143 A CA 1.703 53.761 52.037 0.034 0.000 0.623 143 A CB -0.813 18.201 19.000 0.024 0.000 0.818 143 A HN 0.742 nan 8.150 nan 0.000 0.443 144 Y N 0.296 120.559 120.300 -0.061 0.000 2.145 144 Y HA -0.154 4.396 4.550 0.000 0.000 0.286 144 Y C 3.006 178.855 175.900 -0.085 0.000 1.145 144 Y CA 2.957 61.011 58.100 -0.076 0.000 1.148 144 Y CB -0.784 37.648 38.460 -0.047 0.000 0.981 144 Y HN 0.428 nan 8.280 nan 0.000 0.507 145 Q N 1.218 121.026 119.800 0.013 0.000 2.167 145 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 145 Q C 1.899 177.806 176.000 -0.154 0.000 0.970 145 Q CA 1.758 57.522 55.803 -0.065 0.000 0.855 145 Q CB -1.132 27.629 28.738 0.038 0.000 0.911 145 Q HN 0.857 nan 8.270 nan 0.000 0.438 146 E N -0.348 119.769 120.200 -0.138 0.000 2.427 146 E HA 0.089 4.439 4.350 0.000 0.000 0.196 146 E C 0.298 176.751 176.600 -0.244 0.000 1.028 146 E CA -0.298 56.021 56.400 -0.135 0.000 0.864 146 E CB -0.349 29.319 29.700 -0.054 0.000 0.813 146 E HN 0.605 nan 8.360 nan 0.000 0.514 147 L N 2.243 123.232 121.223 -0.389 0.000 2.456 147 L HA 0.233 4.573 4.340 0.000 0.000 0.272 147 L C -2.004 174.689 176.870 -0.295 0.000 1.189 147 L CA -2.131 52.434 54.840 -0.459 0.000 0.846 147 L CB -0.125 41.630 42.059 -0.507 0.000 1.111 147 L HN -0.098 nan 8.230 nan 0.000 0.475 148 P HA 0.045 nan 4.420 nan 0.000 0.267 148 P C 0.704 177.917 177.300 -0.145 0.000 1.200 148 P CA 0.287 63.304 63.100 -0.139 0.000 0.772 148 P CB 0.574 32.220 31.700 -0.091 0.000 0.855 149 E N 3.968 124.102 120.200 -0.109 0.000 2.070 149 E HA -0.207 4.143 4.350 0.000 0.000 0.197 149 E C -0.693 175.862 176.600 -0.075 0.000 1.004 149 E CA 2.101 58.444 56.400 -0.095 0.000 0.805 149 E CB -2.883 26.783 29.700 -0.057 0.000 0.744 149 E HN 0.551 nan 8.360 nan 0.000 0.451 150 P HA -0.084 nan 4.420 nan 0.000 0.216 150 P C 1.552 178.829 177.300 -0.039 0.000 1.150 150 P CA 1.010 64.092 63.100 -0.031 0.000 0.837 150 P CB 0.008 31.695 31.700 -0.022 0.000 0.786 151 L N -0.566 120.613 121.223 -0.073 0.000 2.109 151 L HA -0.011 4.329 4.340 0.000 0.000 0.207 151 L C 2.232 179.034 176.870 -0.114 0.000 1.086 151 L CA 1.624 56.412 54.840 -0.087 0.000 0.760 151 L CB -0.868 41.119 42.059 -0.120 0.000 0.910 151 L HN -0.192 nan 8.230 nan 0.000 0.437 152 R N -0.397 119.990 120.500 -0.189 0.000 2.081 152 R HA -0.174 4.166 4.340 0.000 0.000 0.235 152 R C 2.078 178.379 176.300 0.001 0.000 1.131 152 R CA 1.731 57.688 56.100 -0.238 0.000 0.960 152 R CB -0.303 29.751 30.300 -0.410 0.000 0.856 152 R HN 0.501 nan 8.270 nan 0.000 0.436 153 E N 0.549 120.751 120.200 0.003 0.000 2.077 153 E HA -0.196 4.154 4.350 0.000 0.000 0.193 153 E C 1.924 178.566 176.600 0.071 0.000 0.989 153 E CA 0.875 57.307 56.400 0.053 0.000 0.800 153 E CB -0.078 29.644 29.700 0.036 0.000 0.746 153 E HN 0.085 nan 8.360 nan 0.000 0.452 154 L N 1.015 122.267 121.223 0.049 0.000 1.994 154 L HA -0.137 4.203 4.340 0.000 0.000 0.208 154 L C 2.223 179.145 176.870 0.087 0.000 1.071 154 L CA 2.142 57.023 54.840 0.068 0.000 0.745 154 L CB -0.754 41.329 42.059 0.040 0.000 0.892 154 L HN 0.053 nan 8.230 nan 0.000 0.431 155 A N -0.714 122.151 122.820 0.075 0.000 1.948 155 A HA -0.257 4.063 4.320 0.000 0.000 0.220 155 A C 1.909 179.573 177.584 0.134 0.000 1.177 155 A CA 1.959 54.059 52.037 0.105 0.000 0.636 155 A CB -0.997 18.089 19.000 0.144 0.000 0.815 155 A HN 0.593 nan 8.150 nan 0.000 0.449 156 D N -0.514 119.985 120.400 0.165 0.000 2.311 156 D HA -0.096 4.544 4.640 0.000 0.000 0.212 156 D C 1.563 177.944 176.300 0.136 0.000 0.972 156 D CA 1.294 55.376 54.000 0.136 0.000 0.887 156 D CB -0.095 40.791 40.800 0.144 0.000 0.915 156 D HN 0.591 nan 8.370 nan 0.000 0.497 157 K N -0.685 119.814 120.400 0.164 0.000 2.367 157 K HA 0.214 4.534 4.320 0.000 0.000 0.195 157 K C 0.625 177.424 176.600 0.331 0.000 1.060 157 K CA -0.122 56.307 56.287 0.235 0.000 1.022 157 K CB 0.890 33.512 32.500 0.203 0.000 0.894 157 K HN 0.017 nan 8.250 nan 0.000 0.540 158 L N 0.801 122.172 121.223 0.248 0.000 2.436 158 L HA 0.187 4.527 4.340 0.000 0.000 0.265 158 L C -0.575 176.451 176.870 0.260 0.000 1.168 158 L CA -0.287 54.730 54.840 0.294 0.000 0.815 158 L CB 0.296 42.452 42.059 0.160 0.000 1.109 158 L HN -0.010 nan 8.230 nan 0.000 0.462 159 W N 0.955 122.366 121.300 0.184 0.000 2.844 159 W HA 0.706 5.366 4.660 0.000 0.000 0.340 159 W C -0.428 176.222 176.519 0.219 0.000 1.093 159 W CA -0.317 57.144 57.345 0.194 0.000 1.212 159 W CB 1.922 31.479 29.460 0.161 0.000 1.422 159 W HN 0.449 nan 8.180 nan 0.000 0.515 160 A N 1.367 124.439 122.820 0.419 0.000 2.413 160 A HA 0.831 5.151 4.320 0.000 0.000 0.307 160 A C -1.645 176.204 177.584 0.441 0.000 1.087 160 A CA -0.770 51.485 52.037 0.363 0.000 0.750 160 A CB 1.283 20.455 19.000 0.286 0.000 1.296 160 A HN 0.368 nan 8.150 nan 0.000 0.423 161 V N 3.433 123.533 119.914 0.311 0.000 2.383 161 V HA 0.287 4.407 4.120 0.000 0.000 0.275 161 V C -0.169 176.100 176.094 0.292 0.000 1.036 161 V CA -0.260 62.226 62.300 0.310 0.000 0.889 161 V CB 0.531 32.472 31.823 0.196 0.000 0.985 161 V HN 0.863 nan 8.190 nan 0.000 0.459 162 H N 2.626 121.858 119.070 0.269 0.000 2.463 162 H HA 0.635 5.191 4.556 0.000 0.000 0.332 162 H C -0.252 175.252 175.328 0.293 0.000 1.127 162 H CA -0.344 55.899 56.048 0.325 0.000 1.238 162 H CB 2.116 32.128 29.762 0.417 0.000 1.478 162 H HN 0.609 nan 8.280 nan 0.000 0.499 163 S N 1.043 116.984 115.700 0.402 0.000 2.546 163 S HA 0.036 4.506 4.470 0.000 0.000 0.274 163 S C 0.513 175.212 174.600 0.164 0.000 1.121 163 S CA -0.982 57.360 58.200 0.237 0.000 0.887 163 S CB 0.882 64.160 63.200 0.129 0.000 1.094 163 S HN 0.845 nan 8.310 nan 0.000 0.474 164 N N 2.226 120.766 118.700 -0.267 0.000 2.461 164 N HA 0.300 5.040 4.740 0.000 0.000 0.188 164 N C 0.358 175.758 175.510 -0.183 0.000 1.134 164 N CA 1.425 54.149 53.050 -0.543 0.000 0.878 164 N CB -0.631 37.025 38.487 -1.384 0.000 0.972 164 N HN 1.169 nan 8.380 nan 0.000 0.456 192 Y N 2.962 123.244 120.300 -0.031 0.000 2.393 192 Y HA 0.930 5.480 4.550 0.000 0.000 0.341 192 Y C -0.140 175.828 175.900 0.113 0.000 0.988 192 Y CA -0.600 57.551 58.100 0.085 0.000 1.078 192 Y CB 1.850 40.456 38.460 0.243 0.000 1.203 192 Y HN 0.890 nan 8.280 nan 0.000 0.453 193 E N 2.232 122.507 120.200 0.125 0.000 2.224 193 E HA 0.561 4.911 4.350 0.000 0.000 0.265 193 E C -1.310 175.375 176.600 0.142 0.000 0.878 193 E CA -0.779 55.711 56.400 0.150 0.000 0.759 193 E CB 2.291 32.057 29.700 0.110 0.000 1.164 193 E HN 0.760 nan 8.360 nan 0.000 0.414 194 T N 2.057 116.712 114.554 0.169 0.000 2.893 194 T HA 0.295 4.645 4.350 0.000 0.000 0.291 194 T C -0.682 174.053 174.700 0.059 0.000 1.028 194 T CA -0.804 61.320 62.100 0.039 0.000 0.995 194 T CB 1.575 70.388 68.868 -0.092 0.000 1.051 194 T HN 0.312 nan 8.240 nan 0.000 0.470 195 E N 2.196 122.416 120.200 0.032 0.000 2.133 195 E HA 0.317 4.667 4.350 0.000 0.000 0.274 195 E C -0.668 176.058 176.600 0.209 0.000 0.930 195 E CA -0.752 55.803 56.400 0.258 0.000 0.770 195 E CB 0.870 30.764 29.700 0.324 0.000 1.104 195 E HN 0.518 nan 8.360 nan 0.000 0.403 196 H N 2.722 121.964 119.070 0.287 0.000 2.622 196 H HA 0.304 4.860 4.556 0.000 0.000 0.363 196 H C -2.297 172.661 175.328 -0.616 0.000 1.151 196 H CA -2.255 53.720 56.048 -0.121 0.000 1.184 196 H CB 1.763 31.420 29.762 -0.175 0.000 1.643 196 H HN 0.340 nan 8.280 nan 0.000 0.531 197 P HA -0.052 nan 4.420 nan 0.000 0.268 197 P C 1.039 178.078 177.300 -0.436 0.000 1.205 197 P CA -0.003 62.297 63.100 -1.333 0.000 0.771 197 P CB 1.416 32.539 31.700 -0.962 0.000 0.858 198 V N 2.632 122.387 119.914 -0.265 0.000 2.626 198 V HA -0.117 4.003 4.120 0.000 0.000 0.252 198 V C 1.170 177.228 176.094 -0.060 0.000 1.067 198 V CA 1.466 63.736 62.300 -0.049 0.000 1.081 198 V CB -0.071 31.769 31.823 0.029 0.000 0.686 198 V HN 0.342 nan 8.190 nan 0.000 0.468 199 V N 0.946 120.785 119.914 -0.126 0.000 2.409 199 V HA 0.421 4.541 4.120 0.000 0.000 0.291 199 V C 0.010 175.992 176.094 -0.187 0.000 1.020 199 V CA -0.701 61.504 62.300 -0.159 0.000 0.848 199 V CB 1.666 33.385 31.823 -0.173 0.000 0.990 199 V HN 0.343 nan 8.190 nan 0.000 0.430 200 R N 3.726 124.126 120.500 -0.166 0.000 2.460 200 R HA 0.685 5.025 4.340 0.000 0.000 0.303 200 R C -1.328 174.894 176.300 -0.130 0.000 0.968 200 R CA -0.510 55.513 56.100 -0.128 0.000 0.889 200 R CB 1.853 32.106 30.300 -0.078 0.000 1.123 200 R HN 0.512 nan 8.270 nan 0.000 0.455 201 V N 5.251 125.104 119.914 -0.102 0.000 2.368 201 V HA 0.091 4.211 4.120 0.000 0.000 0.266 201 V C 0.529 176.611 176.094 -0.020 0.000 1.045 201 V CA -0.563 61.696 62.300 -0.069 0.000 0.899 201 V CB 0.643 32.433 31.823 -0.055 0.000 1.006 201 V HN 0.712 nan 8.190 nan 0.000 0.470 202 H N 9.308 128.328 119.070 -0.083 0.000 3.034 202 H HA 0.066 4.622 4.556 0.000 0.000 0.324 202 H C -1.486 173.806 175.328 -0.060 0.000 1.015 202 H CA -1.134 54.875 56.048 -0.065 0.000 1.429 202 H CB 1.830 31.560 29.762 -0.054 0.000 1.429 202 H HN 0.408 nan 8.280 nan 0.000 0.585 203 P HA -0.080 nan 4.420 nan 0.000 0.237 203 P C 1.073 178.404 177.300 0.051 0.000 1.178 203 P CA 0.581 63.647 63.100 -0.056 0.000 0.766 203 P CB 0.623 32.239 31.700 -0.141 0.000 0.876 204 I N 0.077 120.804 120.570 0.262 0.000 2.899 204 I HA -0.024 4.146 4.170 0.000 0.000 0.257 204 I C 2.321 178.504 176.117 0.110 0.000 1.115 204 I CA 1.295 62.705 61.300 0.183 0.000 1.451 204 I CB -1.685 36.434 38.000 0.199 0.000 1.251 204 I HN 0.033 nan 8.210 nan 0.000 0.456 205 S N 0.391 116.146 115.700 0.092 0.000 2.503 205 S HA 0.222 4.692 4.470 0.000 0.000 0.217 205 S C 1.781 176.362 174.600 -0.032 0.000 0.999 205 S CA 0.605 58.753 58.200 -0.086 0.000 0.914 205 S CB 0.259 63.281 63.200 -0.297 0.000 0.782 205 S HN 0.583 nan 8.310 nan 0.000 0.520 206 G N 1.068 109.888 108.800 0.033 0.000 2.184 206 G HA2 -0.277 3.683 3.960 0.000 0.000 0.264 206 G HA3 -0.277 3.683 3.960 0.000 0.000 0.264 206 G C -0.198 174.696 174.900 -0.011 0.000 0.975 206 G CA 0.339 45.446 45.100 0.012 0.000 0.642 206 G HN 0.621 nan 8.290 nan 0.000 0.536 207 E N 0.494 120.678 120.200 -0.026 0.000 2.360 207 E HA 0.385 4.735 4.350 0.000 0.000 0.269 207 E C 0.775 177.336 176.600 -0.065 0.000 1.022 207 E CA -0.322 56.049 56.400 -0.049 0.000 0.887 207 E CB 0.558 30.210 29.700 -0.080 0.000 0.990 207 E HN 0.378 nan 8.360 nan 0.000 0.426 208 R N 1.100 121.502 120.500 -0.163 0.000 2.410 208 R HA 0.581 4.921 4.340 0.000 0.000 0.288 208 R C -0.656 175.444 176.300 -0.333 0.000 1.051 208 R CA -0.361 55.519 56.100 -0.368 0.000 1.021 208 R CB 1.367 31.183 30.300 -0.807 0.000 1.032 208 R HN 0.464 nan 8.270 nan 0.000 0.481 209 A N 2.995 125.659 122.820 -0.260 0.000 2.515 209 A HA 0.446 4.766 4.320 0.000 0.000 0.298 209 A C -0.884 176.658 177.584 -0.070 0.000 1.059 209 A CA -0.818 51.165 52.037 -0.090 0.000 0.698 209 A CB 1.177 20.188 19.000 0.018 0.000 1.289 209 A HN 0.584 nan 8.150 nan 0.000 0.404 210 L N 1.472 122.708 121.223 0.022 0.000 2.380 210 L HA 0.271 4.611 4.340 0.000 0.000 0.273 210 L C 0.231 177.117 176.870 0.026 0.000 1.138 210 L CA 0.185 55.045 54.840 0.033 0.000 0.832 210 L CB 0.679 42.766 42.059 0.046 0.000 1.124 210 L HN 0.709 nan 8.230 nan 0.000 0.454 211 Q N 5.066 124.886 119.800 0.034 0.000 2.456 211 Q HA 0.526 4.866 4.340 0.000 0.000 0.252 211 Q C -0.672 175.431 176.000 0.171 0.000 1.042 211 Q CA -0.173 55.667 55.803 0.061 0.000 0.766 211 Q CB 1.682 30.423 28.738 0.005 0.000 1.196 211 Q HN 0.626 nan 8.270 nan 0.000 0.504 212 L N -0.007 121.317 121.223 0.168 0.000 3.236 212 L HA 0.743 5.083 4.340 0.000 0.000 0.225 212 L C 0.551 177.583 176.870 0.270 0.000 1.995 212 L CA -0.588 54.384 54.840 0.221 0.000 2.089 212 L CB 0.349 42.415 42.059 0.011 0.000 2.074 212 L HN 0.725 nan 8.230 nan 0.000 0.567 213 G N -0.474 108.494 108.800 0.279 0.000 2.698 213 G HA2 -0.243 3.717 3.960 0.000 0.000 0.225 213 G HA3 -0.243 3.717 3.960 0.000 0.000 0.225 213 G C 0.208 175.300 174.900 0.320 0.000 1.345 213 G CA 0.327 45.585 45.100 0.265 0.000 0.871 213 G HN 1.003 nan 8.290 nan 0.000 0.540 214 H N -1.348 117.783 119.070 0.101 0.000 2.547 214 H HA 0.176 4.732 4.556 0.000 0.000 0.272 214 H C 1.976 177.180 175.328 -0.207 0.000 0.989 214 H CA 1.123 57.118 56.048 -0.088 0.000 1.214 214 H CB -0.031 29.609 29.762 -0.203 0.000 1.389 214 H HN 0.314 nan 8.280 nan 0.000 0.577 215 F N 1.877 122.079 119.950 0.420 0.000 2.661 215 F HA 0.074 4.601 4.527 0.000 0.000 0.298 215 F C 1.007 176.846 175.800 0.066 0.000 1.137 215 F CA -0.188 58.005 58.000 0.321 0.000 1.454 215 F CB -0.034 39.252 39.000 0.476 0.000 1.103 215 F HN -0.063 nan 8.300 nan 0.000 0.577 216 V N 1.040 120.960 119.914 0.010 0.000 2.458 216 V HA -0.115 4.005 4.120 0.000 0.000 0.287 216 V C 1.313 177.304 176.094 -0.172 0.000 1.009 216 V CA 0.320 62.471 62.300 -0.249 0.000 1.091 216 V CB 0.792 32.491 31.823 -0.207 0.000 0.960 216 V HN 0.192 nan 8.190 nan 0.000 0.476 217 K N 5.933 126.290 120.400 -0.072 0.000 2.128 217 K HA 0.150 4.470 4.320 0.000 0.000 0.202 217 K C 0.775 177.332 176.600 -0.071 0.000 1.050 217 K CA 1.256 57.514 56.287 -0.049 0.000 0.966 217 K CB 0.157 32.676 32.500 0.031 0.000 0.759 217 K HN 0.933 nan 8.250 nan 0.000 0.454 218 R N -1.704 118.783 120.500 -0.022 0.000 2.765 218 R HA 0.356 4.696 4.340 0.000 0.000 0.277 218 R C -1.357 175.002 176.300 0.098 0.000 1.028 218 R CA -0.769 55.339 56.100 0.014 0.000 0.860 218 R CB 0.275 30.604 30.300 0.047 0.000 1.270 218 R HN 0.104 nan 8.270 nan 0.000 0.484 219 I N 2.094 122.748 120.570 0.140 0.000 2.325 219 I HA 0.305 4.475 4.170 0.000 0.000 0.291 219 I C 0.758 177.061 176.117 0.310 0.000 1.019 219 I CA -0.205 61.226 61.300 0.218 0.000 1.302 219 I CB 1.335 39.421 38.000 0.144 0.000 1.401 219 I HN 0.847 nan 8.210 nan 0.000 0.485 220 K N 4.427 125.024 120.400 0.328 0.000 2.448 220 K HA 0.452 4.772 4.320 0.000 0.000 0.278 220 K C 1.035 177.823 176.600 0.315 0.000 1.009 220 K CA 0.232 56.687 56.287 0.279 0.000 0.995 220 K CB 0.099 32.754 32.500 0.257 0.000 0.917 220 K HN 1.104 nan 8.250 nan 0.000 0.481 221 G N 0.106 108.995 108.800 0.148 0.000 2.176 221 G HA2 -0.153 3.807 3.960 0.000 0.000 0.232 221 G HA3 -0.153 3.807 3.960 0.000 0.000 0.232 221 G C -0.240 174.433 174.900 -0.379 0.000 0.986 221 G CA 0.305 45.351 45.100 -0.089 0.000 0.643 221 G HN 0.815 nan 8.290 nan 0.000 0.522 222 Y N 1.059 121.404 120.300 0.076 0.000 2.524 222 Y HA 0.653 5.203 4.550 0.000 0.000 0.344 222 Y C 0.980 176.917 175.900 0.062 0.000 1.012 222 Y CA -0.327 57.817 58.100 0.073 0.000 1.068 222 Y CB 1.784 40.299 38.460 0.092 0.000 1.249 222 Y HN 0.401 nan 8.280 nan 0.000 0.468 223 S N 1.088 116.899 115.700 0.183 0.000 2.598 223 S HA 0.008 4.478 4.470 0.000 0.000 0.256 223 S C 1.007 175.695 174.600 0.146 0.000 1.350 223 S CA -0.422 57.856 58.200 0.129 0.000 0.984 223 S CB 0.470 63.736 63.200 0.110 0.000 0.930 223 S HN 0.776 nan 8.310 nan 0.000 0.577 224 L N 1.507 122.788 121.223 0.097 0.000 2.046 224 L HA 0.057 4.397 4.340 0.000 0.000 0.208 224 L C 2.732 179.647 176.870 0.074 0.000 1.077 224 L CA 2.286 57.169 54.840 0.072 0.000 0.747 224 L CB -1.307 40.778 42.059 0.042 0.000 0.896 224 L HN 0.948 nan 8.230 nan 0.000 0.432 225 A N -0.813 122.063 122.820 0.094 0.000 1.877 225 A HA -0.232 4.088 4.320 0.000 0.000 0.216 225 A C 1.977 179.685 177.584 0.206 0.000 1.186 225 A CA 1.985 54.094 52.037 0.121 0.000 0.620 225 A CB -0.839 18.252 19.000 0.152 0.000 0.822 225 A HN 0.498 nan 8.150 nan 0.000 0.443 226 D N -0.671 119.861 120.400 0.219 0.000 2.097 226 D HA -0.113 4.527 4.640 0.000 0.000 0.195 226 D C 2.303 178.697 176.300 0.157 0.000 0.989 226 D CA 1.598 55.738 54.000 0.234 0.000 0.827 226 D CB -0.497 40.478 40.800 0.292 0.000 0.966 226 D HN 0.381 nan 8.370 nan 0.000 0.456 227 S N -0.052 115.737 115.700 0.149 0.000 2.365 227 S HA -0.281 4.189 4.470 0.000 0.000 0.225 227 S C 1.915 176.563 174.600 0.081 0.000 1.039 227 S CA 1.681 59.938 58.200 0.095 0.000 1.033 227 S CB -0.177 63.093 63.200 0.117 0.000 0.887 227 S HN 0.233 nan 8.310 nan 0.000 0.447 228 Q N -0.469 119.355 119.800 0.040 0.000 2.030 228 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 228 Q C 2.277 178.276 176.000 -0.002 0.000 0.986 228 Q CA 1.946 57.739 55.803 -0.017 0.000 0.843 228 Q CB -0.306 28.357 28.738 -0.126 0.000 0.904 228 Q HN 0.692 nan 8.270 nan 0.000 0.420 229 H N 0.147 119.261 119.070 0.074 0.000 2.319 229 H HA -0.128 4.428 4.556 0.000 0.000 0.299 229 H C 2.235 177.593 175.328 0.050 0.000 1.092 229 H CA 1.349 57.432 56.048 0.058 0.000 1.302 229 H CB -0.221 29.564 29.762 0.038 0.000 1.373 229 H HN 0.244 nan 8.280 nan 0.000 0.497 230 L N -0.394 120.920 121.223 0.152 0.000 2.017 230 L HA -0.198 4.142 4.340 0.000 0.000 0.208 230 L C 2.598 179.521 176.870 0.088 0.000 1.073 230 L CA 1.134 56.008 54.840 0.057 0.000 0.745 230 L CB -0.581 41.439 42.059 -0.066 0.000 0.894 230 L HN 0.109 nan 8.230 nan 0.000 0.432 231 F N 0.902 120.842 119.950 -0.017 0.000 2.091 231 F HA -0.305 4.222 4.527 0.000 0.000 0.299 231 F C 2.477 178.274 175.800 -0.005 0.000 1.103 231 F CA 1.546 59.540 58.000 -0.011 0.000 1.228 231 F CB -0.306 38.685 39.000 -0.015 0.000 0.984 231 F HN 0.017 nan 8.300 nan 0.000 0.477 232 A N -0.293 122.625 122.820 0.163 0.000 1.908 232 A HA -0.156 4.164 4.320 0.000 0.000 0.218 232 A C 2.331 179.887 177.584 -0.046 0.000 1.181 232 A CA 2.024 54.092 52.037 0.052 0.000 0.627 232 A CB -1.419 17.629 19.000 0.080 0.000 0.818 232 A HN 0.298 nan 8.150 nan 0.000 0.445 233 V N -0.054 119.863 119.914 0.005 0.000 2.261 233 V HA -0.263 3.857 4.120 0.000 0.000 0.246 233 V C 2.587 178.698 176.094 0.029 0.000 1.047 233 V CA 2.126 64.439 62.300 0.022 0.000 1.015 233 V CB -0.655 31.204 31.823 0.061 0.000 0.642 233 V HN 0.574 nan 8.190 nan 0.000 0.446 234 L N -0.765 120.426 121.223 -0.053 0.000 2.095 234 L HA -0.151 4.189 4.340 0.000 0.000 0.204 234 L C 2.604 179.368 176.870 -0.177 0.000 1.080 234 L CA 1.432 56.236 54.840 -0.061 0.000 0.759 234 L CB -0.570 41.434 42.059 -0.092 0.000 0.914 234 L HN 0.334 nan 8.230 nan 0.000 0.439 235 Q N 0.599 120.138 119.800 -0.434 0.000 2.170 235 Q HA -0.136 4.204 4.340 0.000 0.000 0.203 235 Q C 2.036 177.825 176.000 -0.351 0.000 0.976 235 Q CA 1.842 57.325 55.803 -0.534 0.000 0.858 235 Q CB -0.488 27.670 28.738 -0.966 0.000 0.907 235 Q HN 0.403 nan 8.270 nan 0.000 0.433 236 G N -0.670 107.968 108.800 -0.271 0.000 2.422 236 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 236 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 236 G C 1.236 175.942 174.900 -0.324 0.000 1.146 236 G CA 0.870 45.810 45.100 -0.266 0.000 0.769 236 G HN 0.448 nan 8.290 nan 0.000 0.547 237 H N -0.146 118.817 119.070 -0.179 0.000 2.428 237 H HA 0.007 4.563 4.556 0.000 0.000 0.296 237 H C 2.821 178.040 175.328 -0.181 0.000 1.062 237 H CA 1.103 57.060 56.048 -0.151 0.000 1.350 237 H CB -0.098 29.591 29.762 -0.121 0.000 1.403 237 H HN 0.191 nan 8.280 nan 0.000 0.533 238 V N 0.947 120.782 119.914 -0.132 0.000 2.287 238 V HA -0.221 3.899 4.120 0.000 0.000 0.248 238 V C 2.463 178.327 176.094 -0.384 0.000 1.053 238 V CA 2.406 64.569 62.300 -0.230 0.000 1.027 238 V CB -0.656 31.000 31.823 -0.277 0.000 0.646 238 V HN 0.593 nan 8.190 nan 0.000 0.447 239 T N -2.511 111.747 114.554 -0.493 0.000 3.105 239 T HA 0.137 4.487 4.350 0.000 0.000 0.253 239 T C 0.799 175.300 174.700 -0.331 0.000 1.047 239 T CA -0.358 61.344 62.100 -0.664 0.000 0.944 239 T CB -0.225 68.088 68.868 -0.925 0.000 1.016 239 T HN 0.327 nan 8.240 nan 0.000 0.544 240 R N 0.960 121.317 120.500 -0.239 0.000 2.537 240 R HA 0.171 4.511 4.340 0.000 0.000 0.281 240 R C 1.176 177.420 176.300 -0.094 0.000 0.988 240 R CA -0.151 55.858 56.100 -0.153 0.000 1.077 240 R CB 0.145 30.365 30.300 -0.134 0.000 0.932 240 R HN 0.331 nan 8.270 nan 0.000 0.409 241 L N 3.366 124.556 121.223 -0.054 0.000 2.127 241 L HA -0.216 4.124 4.340 0.000 0.000 0.211 241 L C 1.659 178.532 176.870 0.006 0.000 1.089 241 L CA 1.444 56.277 54.840 -0.011 0.000 0.757 241 L CB -0.163 41.895 42.059 -0.003 0.000 0.899 241 L HN 0.724 nan 8.230 nan 0.000 0.434 242 E N -0.310 119.886 120.200 -0.005 0.000 2.338 242 E HA -0.124 4.226 4.350 0.000 0.000 0.197 242 E C 1.190 177.802 176.600 0.021 0.000 1.007 242 E CA 0.546 56.952 56.400 0.010 0.000 0.849 242 E CB -0.029 29.673 29.700 0.004 0.000 0.774 242 E HN 0.358 nan 8.360 nan 0.000 0.506 243 N N 0.097 118.801 118.700 0.006 0.000 2.268 243 N HA 0.021 4.761 4.740 0.000 0.000 0.204 243 N C -0.450 175.091 175.510 0.051 0.000 1.124 243 N CA 0.344 53.404 53.050 0.017 0.000 0.838 243 N CB 0.690 39.166 38.487 -0.017 0.000 0.994 243 N HN 0.155 nan 8.380 nan 0.000 0.489 244 T N -3.193 111.410 114.554 0.081 0.000 2.916 244 T HA 0.646 4.996 4.350 0.000 0.000 0.292 244 T C -0.521 174.297 174.700 0.198 0.000 1.055 244 T CA -0.868 61.335 62.100 0.171 0.000 1.009 244 T CB 2.439 71.428 68.868 0.201 0.000 1.118 244 T HN -0.208 nan 8.240 nan 0.000 0.497 245 V N 1.063 121.154 119.914 0.294 0.000 2.760 245 V HA 0.767 4.887 4.120 0.000 0.000 0.309 245 V C -0.903 175.410 176.094 0.363 0.000 1.077 245 V CA -1.021 61.453 62.300 0.291 0.000 0.910 245 V CB 1.924 33.939 31.823 0.320 0.000 1.008 245 V HN 1.148 nan 8.190 nan 0.000 0.424 246 R N 6.360 127.003 120.500 0.239 0.000 2.445 246 R HA 0.455 4.795 4.340 0.000 0.000 0.308 246 R C -1.578 174.820 176.300 0.164 0.000 0.961 246 R CA -0.671 55.550 56.100 0.203 0.000 0.862 246 R CB 1.388 31.741 30.300 0.088 0.000 1.144 246 R HN 0.829 nan 8.270 nan 0.000 0.447 247 W N 6.514 127.775 121.300 -0.065 0.000 2.532 247 W HA 0.362 5.022 4.660 0.000 0.000 0.321 247 W C -1.134 175.192 176.519 -0.322 0.000 1.037 247 W CA -1.062 56.065 57.345 -0.363 0.000 1.220 247 W CB 1.449 30.557 29.460 -0.587 0.000 1.361 247 W HN 0.540 nan 8.180 nan 0.000 0.468 248 R N 5.283 125.323 120.500 -0.766 0.000 2.202 248 R HA 0.193 4.533 4.340 0.000 0.000 0.334 248 R C -0.992 174.993 176.300 -0.525 0.000 1.036 248 R CA -0.318 55.499 56.100 -0.471 0.000 0.878 248 R CB 0.505 30.586 30.300 -0.365 0.000 1.067 248 R HN 0.424 nan 8.270 nan 0.000 0.457 249 W N 3.122 124.363 121.300 -0.099 0.000 2.261 249 W HA 0.229 4.889 4.660 0.000 0.000 0.323 249 W C 0.187 176.713 176.519 0.012 0.000 1.243 249 W CA -0.144 57.263 57.345 0.104 0.000 1.210 249 W CB 0.923 30.501 29.460 0.197 0.000 1.149 249 W HN 0.434 nan 8.180 nan 0.000 0.562 250 E N 1.420 121.825 120.200 0.341 0.000 2.277 250 E HA 0.591 4.941 4.350 0.000 0.000 0.266 250 E C -0.569 176.182 176.600 0.251 0.000 0.901 250 E CA -1.165 55.358 56.400 0.204 0.000 0.782 250 E CB 1.757 31.525 29.700 0.114 0.000 1.228 250 E HN 0.469 nan 8.360 nan 0.000 0.424 251 A N 0.838 123.749 122.820 0.152 0.000 2.498 251 A HA 0.417 4.737 4.320 0.000 0.000 0.239 251 A C 1.194 178.862 177.584 0.140 0.000 1.068 251 A CA 0.947 53.058 52.037 0.122 0.000 0.766 251 A CB -0.481 18.556 19.000 0.062 0.000 1.003 251 A HN 0.883 nan 8.150 nan 0.000 0.497 252 G N 1.586 110.466 108.800 0.133 0.000 2.199 252 G HA2 -0.201 3.759 3.960 0.000 0.000 0.254 252 G HA3 -0.201 3.759 3.960 0.000 0.000 0.254 252 G C -0.031 174.995 174.900 0.211 0.000 0.982 252 G CA 0.379 45.549 45.100 0.117 0.000 0.632 252 G HN 0.859 nan 8.290 nan 0.000 0.529 253 D N 0.185 120.802 120.400 0.360 0.000 2.414 253 D HA 0.497 5.137 4.640 0.000 0.000 0.242 253 D C 0.365 176.989 176.300 0.540 0.000 1.129 253 D CA 0.283 54.591 54.000 0.514 0.000 0.885 253 D CB 1.726 43.018 40.800 0.819 0.000 1.198 253 D HN 0.209 nan 8.370 nan 0.000 0.437 254 V N 1.297 121.480 119.914 0.447 0.000 2.656 254 V HA 0.709 4.829 4.120 0.000 0.000 0.307 254 V C -0.053 176.269 176.094 0.380 0.000 1.051 254 V CA -0.860 61.699 62.300 0.431 0.000 0.893 254 V CB 1.775 33.736 31.823 0.231 0.000 0.999 254 V HN 0.675 nan 8.190 nan 0.000 0.426 255 A N 5.670 128.760 122.820 0.449 0.000 2.355 255 A HA 0.958 5.278 4.320 0.000 0.000 0.324 255 A C -0.886 176.827 177.584 0.215 0.000 1.117 255 A CA -0.611 51.509 52.037 0.138 0.000 0.785 255 A CB 1.075 20.186 19.000 0.185 0.000 1.254 255 A HN 0.746 nan 8.150 nan 0.000 0.453 256 I N 1.213 121.787 120.570 0.006 0.000 2.499 256 I HA 0.506 4.676 4.170 0.000 0.000 0.288 256 I C -0.984 175.128 176.117 -0.009 0.000 1.048 256 I CA -0.331 60.979 61.300 0.017 0.000 1.062 256 I CB 1.634 39.678 38.000 0.074 0.000 1.238 256 I HN 0.959 nan 8.210 nan 0.000 0.426 257 W N 4.317 125.524 121.300 -0.155 0.000 2.950 257 W HA 0.580 5.240 4.660 0.000 0.000 0.340 257 W C -1.025 175.480 176.519 -0.024 0.000 1.139 257 W CA -0.925 56.316 57.345 -0.173 0.000 1.188 257 W CB 0.679 30.043 29.460 -0.159 0.000 1.426 257 W HN 0.293 nan 8.180 nan 0.000 0.531 258 D N 2.072 122.613 120.400 0.236 0.000 2.441 258 D HA 0.031 4.671 4.640 0.000 0.000 0.221 258 D C 0.589 177.075 176.300 0.309 0.000 1.156 258 D CA 0.045 54.155 54.000 0.183 0.000 0.896 258 D CB 0.461 41.365 40.800 0.173 0.000 1.028 258 D HN 0.608 nan 8.370 nan 0.000 0.509 259 N N 3.073 121.937 118.700 0.274 0.000 2.519 259 N HA -0.097 4.643 4.740 0.000 0.000 0.186 259 N C 1.244 176.952 175.510 0.330 0.000 1.062 259 N CA 0.859 54.139 53.050 0.383 0.000 0.910 259 N CB 0.192 38.860 38.487 0.302 0.000 0.958 259 N HN 0.343 nan 8.380 nan 0.000 0.445 260 R N -0.999 119.639 120.500 0.231 0.000 2.276 260 R HA 0.181 4.521 4.340 0.000 0.000 0.203 260 R C 0.533 176.956 176.300 0.205 0.000 1.017 260 R CA 0.987 57.193 56.100 0.176 0.000 1.010 260 R CB 0.299 30.554 30.300 -0.075 0.000 0.900 260 R HN 0.132 nan 8.270 nan 0.000 0.469 261 A N 0.854 123.818 122.820 0.239 0.000 2.568 261 A HA 0.185 4.505 4.320 0.000 0.000 0.287 261 A C -0.062 177.635 177.584 0.189 0.000 0.967 261 A CA -0.357 51.798 52.037 0.197 0.000 1.004 261 A CB 0.408 19.521 19.000 0.188 0.000 1.233 261 A HN 0.195 nan 8.150 nan 0.000 0.513 262 T N -3.413 111.284 114.554 0.239 0.000 2.816 262 T HA 0.722 5.072 4.350 0.000 0.000 0.299 262 T C -0.847 174.000 174.700 0.245 0.000 1.230 262 T CA -0.650 61.609 62.100 0.265 0.000 1.007 262 T CB 1.608 70.715 68.868 0.398 0.000 1.289 262 T HN 0.205 nan 8.240 nan 0.000 0.508 263 Q N 0.082 120.026 119.800 0.240 0.000 2.496 263 Q HA 0.577 4.917 4.340 0.000 0.000 0.286 263 Q C -0.937 175.227 176.000 0.272 0.000 1.103 263 Q CA -1.126 54.800 55.803 0.205 0.000 0.813 263 Q CB 2.205 31.065 28.738 0.204 0.000 1.444 263 Q HN 0.940 nan 8.270 nan 0.000 0.443 264 H N -1.279 117.714 119.070 -0.128 0.000 2.966 264 H HA 0.559 5.115 4.556 0.000 0.000 0.330 264 H C -1.910 173.082 175.328 -0.558 0.000 1.292 264 H CA -0.739 55.015 56.048 -0.490 0.000 1.127 264 H CB 1.530 30.555 29.762 -1.229 0.000 1.863 264 H HN 0.724 nan 8.280 nan 0.000 0.543 265 Y N 0.473 120.268 120.300 -0.842 0.000 2.436 265 Y HA 0.545 5.095 4.550 0.000 0.000 0.327 265 Y C -1.741 173.861 175.900 -0.497 0.000 1.138 265 Y CA -0.373 57.233 58.100 -0.822 0.000 1.042 265 Y CB 1.723 39.208 38.460 -1.626 0.000 1.302 265 Y HN 1.050 nan 8.280 nan 0.000 0.439 266 A N 5.327 128.014 122.820 -0.221 0.000 2.260 266 A HA 0.660 4.980 4.320 0.000 0.000 0.308 266 A C -1.146 176.464 177.584 0.042 0.000 1.254 266 A CA -0.622 51.398 52.037 -0.028 0.000 0.874 266 A CB 0.328 19.339 19.000 0.019 0.000 1.153 266 A HN 0.568 nan 8.150 nan 0.000 0.527 267 V N 2.968 123.002 119.914 0.200 0.000 2.508 267 V HA 0.079 4.199 4.120 0.000 0.000 0.281 267 V C 0.294 176.528 176.094 0.234 0.000 1.041 267 V CA 0.057 62.512 62.300 0.258 0.000 1.016 267 V CB 1.100 33.044 31.823 0.202 0.000 0.984 267 V HN 0.886 nan 8.190 nan 0.000 0.478 268 D N 3.949 124.416 120.400 0.113 0.000 2.638 268 D HA 0.163 4.803 4.640 0.000 0.000 0.245 268 D C 0.394 176.635 176.300 -0.100 0.000 1.176 268 D CA -0.477 53.498 54.000 -0.041 0.000 0.996 268 D CB 0.339 41.060 40.800 -0.131 0.000 1.012 268 D HN 0.713 nan 8.370 nan 0.000 0.515 269 D N 0.246 120.658 120.400 0.021 0.000 2.513 269 D HA -0.039 4.601 4.640 0.000 0.000 0.222 269 D C 0.631 176.964 176.300 0.056 0.000 1.210 269 D CA -0.257 53.760 54.000 0.028 0.000 0.825 269 D CB -0.897 39.957 40.800 0.091 0.000 1.037 269 D HN 0.503 nan 8.370 nan 0.000 0.506 270 Y N -1.630 118.680 120.300 0.017 0.000 2.481 270 Y HA 0.555 5.105 4.550 0.000 0.000 0.247 270 Y C 1.417 177.322 175.900 0.009 0.000 1.151 270 Y CA -0.642 57.467 58.100 0.015 0.000 1.238 270 Y CB 0.131 38.604 38.460 0.021 0.000 1.179 270 Y HN 0.044 nan 8.280 nan 0.000 0.524 271 G N 1.835 110.485 108.800 -0.251 0.000 2.591 271 G HA2 -0.435 3.525 3.960 0.000 0.000 0.298 271 G HA3 -0.435 3.525 3.960 0.000 0.000 0.298 271 G C 0.979 175.832 174.900 -0.078 0.000 1.195 271 G CA 1.456 46.474 45.100 -0.138 0.000 0.989 271 G HN 0.912 nan 8.290 nan 0.000 0.551 272 T N -0.901 113.660 114.554 0.012 0.000 3.122 272 T HA 0.408 4.758 4.350 0.000 0.000 0.250 272 T C 0.889 175.653 174.700 0.107 0.000 1.067 272 T CA 1.064 63.191 62.100 0.045 0.000 0.966 272 T CB 0.093 68.975 68.868 0.024 0.000 1.002 272 T HN 0.717 nan 8.240 nan 0.000 0.542 273 Q N 2.786 122.687 119.800 0.169 0.000 2.274 273 Q HA 0.199 4.539 4.340 0.000 0.000 0.280 273 Q C -2.479 173.625 176.000 0.173 0.000 1.047 273 Q CA -1.495 54.402 55.803 0.158 0.000 0.907 273 Q CB 0.076 28.909 28.738 0.159 0.000 1.171 273 Q HN 0.280 nan 8.270 nan 0.000 0.381 274 P HA 0.009 nan 4.420 nan 0.000 0.268 274 P C -0.916 176.370 177.300 -0.024 0.000 1.204 274 P CA 0.201 63.333 63.100 0.052 0.000 0.768 274 P CB 0.570 32.283 31.700 0.023 0.000 0.842 275 R N 3.544 124.015 120.500 -0.048 0.000 2.514 275 R HA 0.588 4.928 4.340 0.000 0.000 0.296 275 R C -1.447 174.789 176.300 -0.106 0.000 1.012 275 R CA -0.539 55.453 56.100 -0.179 0.000 0.897 275 R CB 0.860 30.897 30.300 -0.439 0.000 1.184 275 R HN 0.448 nan 8.270 nan 0.000 0.440 276 I N 5.641 126.139 120.570 -0.119 0.000 2.478 276 I HA 0.359 4.529 4.170 0.000 0.000 0.287 276 I C -0.418 175.620 176.117 -0.131 0.000 1.042 276 I CA -1.066 60.182 61.300 -0.086 0.000 1.067 276 I CB 2.105 40.077 38.000 -0.046 0.000 1.233 276 I HN 0.368 nan 8.210 nan 0.000 0.431 277 V N 2.899 122.737 119.914 -0.126 0.000 3.001 277 V HA 0.718 4.838 4.120 0.000 0.000 0.314 277 V C -0.673 175.388 176.094 -0.054 0.000 1.099 277 V CA -0.857 61.350 62.300 -0.156 0.000 0.989 277 V CB 2.273 33.932 31.823 -0.274 0.000 1.040 277 V HN 0.736 nan 8.190 nan 0.000 0.434 278 R N 1.651 122.134 120.500 -0.028 0.000 2.575 278 R HA 0.645 4.985 4.340 0.000 0.000 0.293 278 R C -0.905 175.425 176.300 0.050 0.000 0.983 278 R CA -0.752 55.359 56.100 0.020 0.000 0.887 278 R CB 2.540 32.852 30.300 0.019 0.000 1.184 278 R HN 0.817 nan 8.270 nan 0.000 0.445 279 R N 2.802 123.341 120.500 0.065 0.000 2.599 279 R HA 0.486 4.826 4.340 0.000 0.000 0.295 279 R C -1.354 174.973 176.300 0.046 0.000 0.963 279 R CA -0.572 55.570 56.100 0.069 0.000 0.883 279 R CB 1.886 32.248 30.300 0.103 0.000 1.171 279 R HN 0.363 nan 8.270 nan 0.000 0.450 280 V N 2.954 122.872 119.914 0.007 0.000 2.555 280 V HA 0.402 4.522 4.120 0.000 0.000 0.302 280 V C -0.043 175.996 176.094 -0.093 0.000 1.038 280 V CA -0.624 61.666 62.300 -0.016 0.000 0.887 280 V CB 2.052 33.861 31.823 -0.024 0.000 0.991 280 V HN 0.778 nan 8.190 nan 0.000 0.434 281 T N 5.925 120.432 114.554 -0.079 0.000 2.859 281 T HA 0.690 5.040 4.350 0.000 0.000 0.281 281 T C -0.448 174.163 174.700 -0.148 0.000 1.005 281 T CA -0.345 61.687 62.100 -0.115 0.000 1.025 281 T CB 1.076 69.922 68.868 -0.037 0.000 0.977 281 T HN 0.365 nan 8.240 nan 0.000 0.458 282 L N 2.192 123.312 121.223 -0.172 0.000 2.329 282 L HA 0.684 5.024 4.340 0.000 0.000 0.279 282 L C 0.671 177.456 176.870 -0.141 0.000 1.014 282 L CA -1.328 53.403 54.840 -0.182 0.000 0.814 282 L CB 1.330 43.268 42.059 -0.202 0.000 1.257 282 L HN 0.692 nan 8.230 nan 0.000 0.424 283 A N 1.987 124.723 122.820 -0.139 0.000 2.511 283 A HA 0.534 4.854 4.320 0.000 0.000 0.242 283 A C 0.496 178.005 177.584 -0.126 0.000 1.069 283 A CA 0.459 52.428 52.037 -0.114 0.000 0.763 283 A CB 0.136 19.071 19.000 -0.109 0.000 1.001 283 A HN 0.836 nan 8.150 nan 0.000 0.498 284 G N 1.109 109.828 108.800 -0.135 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 -0.720 174.058 174.900 -0.203 0.000 1.259 284 G CA -0.636 44.350 45.100 -0.190 0.000 1.019 284 G HN 0.729 nan 8.290 nan 0.000 0.496 285 E N -1.210 118.843 120.200 -0.243 0.000 2.267 285 E HA 0.488 4.838 4.350 0.000 0.000 0.258 285 E C -0.276 176.179 176.600 -0.242 0.000 1.074 285 E CA -0.755 55.523 56.400 -0.204 0.000 0.915 285 E CB 1.357 30.950 29.700 -0.178 0.000 1.186 285 E HN 0.187 nan 8.360 nan 0.000 0.439 286 V N 2.813 122.633 119.914 -0.155 0.000 2.508 286 V HA 0.165 4.285 4.120 0.000 0.000 0.281 286 V C -2.063 173.955 176.094 -0.126 0.000 1.041 286 V CA -1.373 60.857 62.300 -0.117 0.000 1.016 286 V CB 0.441 32.235 31.823 -0.047 0.000 0.984 286 V HN 0.545 nan 8.190 nan 0.000 0.478 287 P HA 0.151 nan 4.420 nan 0.000 0.269 287 P C -0.859 176.417 177.300 -0.041 0.000 1.209 287 P CA 0.037 63.072 63.100 -0.108 0.000 0.776 287 P CB 0.519 32.193 31.700 -0.044 0.000 0.876 288 V N 2.867 122.747 119.914 -0.055 0.000 2.448 288 V HA 0.578 4.698 4.120 0.000 0.000 0.295 288 V C 0.899 176.971 176.094 -0.037 0.000 1.025 288 V CA -0.475 61.813 62.300 -0.019 0.000 0.859 288 V CB 1.406 33.216 31.823 -0.023 0.000 0.988 288 V HN 0.723 nan 8.190 nan 0.000 0.431 289 G N 2.365 111.161 108.800 -0.006 0.000 2.588 289 G HA2 0.393 4.353 3.960 0.000 0.000 0.281 289 G HA3 0.393 4.353 3.960 0.000 0.000 0.281 289 G C 1.037 175.940 174.900 0.005 0.000 1.236 289 G CA -0.296 44.784 45.100 -0.033 0.000 0.969 289 G HN 0.492 nan 8.290 nan 0.000 0.504 290 V N 0.796 120.711 119.914 0.002 0.000 2.490 290 V HA -0.122 3.998 4.120 0.000 0.000 0.250 290 V C 2.253 178.376 176.094 0.048 0.000 1.061 290 V CA 2.352 64.659 62.300 0.013 0.000 1.064 290 V CB -0.463 31.370 31.823 0.017 0.000 0.670 290 V HN 0.857 nan 8.190 nan 0.000 0.461 291 D N -0.674 119.778 120.400 0.087 0.000 2.328 291 D HA 0.208 4.848 4.640 0.000 0.000 0.221 291 D C 1.510 177.861 176.300 0.086 0.000 1.072 291 D CA 0.807 54.861 54.000 0.090 0.000 0.850 291 D CB 0.269 41.140 40.800 0.119 0.000 0.922 291 D HN 0.438 nan 8.370 nan 0.000 0.516 292 G N -0.068 108.781 108.800 0.081 0.000 2.175 292 G HA2 -0.301 3.659 3.960 0.000 0.000 0.244 292 G HA3 -0.301 3.659 3.960 0.000 0.000 0.244 292 G C 0.176 175.136 174.900 0.101 0.000 0.982 292 G CA 0.005 45.147 45.100 0.069 0.000 0.641 292 G HN 0.460 nan 8.290 nan 0.000 0.527 293 Q N -0.351 119.551 119.800 0.170 0.000 2.417 293 Q HA 0.642 4.982 4.340 0.000 0.000 0.241 293 Q C 0.383 176.546 176.000 0.271 0.000 1.008 293 Q CA 0.054 55.996 55.803 0.232 0.000 0.901 293 Q CB 0.893 29.839 28.738 0.347 0.000 1.259 293 Q HN 0.457 nan 8.270 nan 0.000 0.489 294 L N 0.455 121.834 121.223 0.259 0.000 2.330 294 L HA 0.375 4.715 4.340 0.000 0.000 0.271 294 L C 0.039 177.106 176.870 0.328 0.000 1.013 294 L CA -0.729 54.236 54.840 0.208 0.000 0.816 294 L CB 1.897 44.018 42.059 0.104 0.000 1.287 294 L HN 0.592 nan 8.230 nan 0.000 0.435 295 S N 0.676 116.512 115.700 0.226 0.000 2.580 295 S HA 0.616 5.086 4.470 0.000 0.000 0.266 295 S C 0.202 174.878 174.600 0.126 0.000 1.354 295 S CA -0.473 57.852 58.200 0.210 0.000 1.008 295 S CB 0.730 63.967 63.200 0.060 0.000 0.898 295 S HN 0.669 nan 8.310 nan 0.000 0.555 296 R N 0.671 121.216 120.500 0.075 0.000 2.515 296 R HA 0.576 4.916 4.340 0.000 0.000 0.278 296 R C -0.579 175.722 176.300 0.002 0.000 1.107 296 R CA -0.804 55.318 56.100 0.036 0.000 0.945 296 R CB 0.003 30.329 30.300 0.044 0.000 1.219 296 R HN 0.661 nan 8.270 nan 0.000 0.434 297 T N 1.985 116.540 114.554 0.001 0.000 2.901 297 T HA 0.278 4.628 4.350 0.000 0.000 0.301 297 T C 1.364 176.082 174.700 0.030 0.000 1.012 297 T CA 1.113 63.224 62.100 0.019 0.000 1.135 297 T CB 1.157 70.045 68.868 0.033 0.000 0.936 297 T HN 0.825 nan 8.240 nan 0.000 0.539 298 T N 0.991 115.571 114.554 0.043 0.000 2.975 298 T HA 0.325 4.675 4.350 0.000 0.000 0.257 298 T C 0.590 175.313 174.700 0.039 0.000 1.003 298 T CA -0.340 61.783 62.100 0.038 0.000 0.932 298 T CB 0.517 69.411 68.868 0.044 0.000 1.087 298 T HN 0.403 nan 8.240 nan 0.000 0.512 299 R N 0.536 121.065 120.500 0.048 0.000 2.564 299 R HA 0.745 5.085 4.340 0.000 0.000 0.284 299 R C -0.859 175.470 176.300 0.048 0.000 1.031 299 R CA -0.482 55.643 56.100 0.042 0.000 0.904 299 R CB 2.076 32.401 30.300 0.041 0.000 1.199 299 R HN 0.318 nan 8.270 nan 0.000 0.443 300 K N 0.000 120.423 120.400 0.038 0.000 2.780 300 K HA 0.000 4.320 4.320 0.000 0.000 0.191 300 K CA 0.000 56.312 56.287 0.042 0.000 0.838 300 K CB 0.000 32.527 32.500 0.046 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543