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 1rxu_1_I DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGATLAI VPGDPDRVEK IAALMDKPVK LASHREFTTW DATA SEQUENCE RAELDGKPVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APLEFPAVAD FECTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRHFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.598 174.600 -0.004 0.000 1.055 4 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 4 S CB 0.000 63.170 63.200 -0.050 0.000 0.593 5 D N 1.091 121.494 120.400 0.005 0.000 2.346 5 D HA 0.192 4.832 4.640 -0.000 0.000 0.206 5 D C 0.793 177.111 176.300 0.031 0.000 1.001 5 D CA 1.330 55.340 54.000 0.017 0.000 0.871 5 D CB 0.709 41.519 40.800 0.017 0.000 0.943 5 D HN 0.608 nan 8.370 nan 0.000 0.518 6 V N -2.382 117.549 119.914 0.027 0.000 2.914 6 V HA 0.394 4.514 4.120 -0.000 0.000 0.314 6 V C 0.793 176.921 176.094 0.057 0.000 1.084 6 V CA -1.049 61.285 62.300 0.057 0.000 0.963 6 V CB 1.740 33.589 31.823 0.044 0.000 1.025 6 V HN -0.084 nan 8.190 nan 0.000 0.432 7 F N 0.897 120.809 119.950 -0.063 0.000 2.186 7 F HA -0.002 4.525 4.527 0.000 0.000 0.299 7 F C 1.943 177.547 175.800 -0.326 0.000 1.090 7 F CA 2.283 60.168 58.000 -0.192 0.000 1.307 7 F CB 0.233 39.096 39.000 -0.229 0.000 1.019 7 F HN 0.833 nan 8.300 nan 0.000 0.489 8 H N -1.160 117.805 119.070 -0.175 0.000 2.481 8 H HA 0.203 4.759 4.556 -0.000 0.000 0.291 8 H C 1.980 177.186 175.328 -0.203 0.000 1.009 8 H CA 0.868 56.763 56.048 -0.255 0.000 1.282 8 H CB -0.119 29.505 29.762 -0.231 0.000 1.457 8 H HN 0.114 nan 8.280 nan 0.000 0.525 9 L N -0.089 121.090 121.223 -0.073 0.000 2.313 9 L HA 0.124 4.464 4.340 -0.000 0.000 0.214 9 L C 0.927 177.865 176.870 0.113 0.000 1.119 9 L CA 0.668 55.510 54.840 0.005 0.000 0.809 9 L CB -0.437 41.598 42.059 -0.039 0.000 0.933 9 L HN 0.525 nan 8.230 nan 0.000 0.449 10 G N 1.603 110.377 108.800 -0.044 0.000 2.338 10 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.296 10 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.296 10 G C -0.254 174.681 174.900 0.060 0.000 1.040 10 G CA 0.176 45.242 45.100 -0.055 0.000 1.004 10 G HN 0.268 nan 8.290 nan 0.000 0.509 11 L N -0.481 120.759 121.223 0.028 0.000 2.333 11 L HA 0.893 5.233 4.340 -0.000 0.000 0.263 11 L C 0.602 177.481 176.870 0.015 0.000 1.014 11 L CA -0.633 54.225 54.840 0.030 0.000 0.820 11 L CB 2.534 44.615 42.059 0.037 0.000 1.352 11 L HN 0.391 nan 8.230 nan 0.000 0.421 12 T N -3.507 111.055 114.554 0.012 0.000 2.924 12 T HA 0.309 4.659 4.350 -0.000 0.000 0.291 12 T C 0.518 175.223 174.700 0.009 0.000 1.045 12 T CA -0.837 61.268 62.100 0.009 0.000 1.015 12 T CB 2.127 70.998 68.868 0.005 0.000 1.103 12 T HN 0.634 nan 8.240 nan 0.000 0.496 13 K N 0.767 121.173 120.400 0.010 0.000 2.160 13 K HA -0.181 4.139 4.320 -0.000 0.000 0.206 13 K C 2.021 178.624 176.600 0.004 0.000 1.047 13 K CA 1.495 57.787 56.287 0.008 0.000 0.930 13 K CB -0.191 32.314 32.500 0.009 0.000 0.720 13 K HN 0.692 nan 8.250 nan 0.000 0.450 14 N N 0.399 119.100 118.700 0.002 0.000 2.244 14 N HA -0.141 4.599 4.740 -0.000 0.000 0.183 14 N C 0.809 176.317 175.510 -0.004 0.000 1.016 14 N CA 0.974 54.023 53.050 -0.002 0.000 0.866 14 N CB 0.082 38.567 38.487 -0.003 0.000 0.980 14 N HN 0.230 nan 8.380 nan 0.000 0.430 15 D N 0.749 121.147 120.400 -0.004 0.000 2.178 15 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 15 D C 1.814 178.111 176.300 -0.006 0.000 0.980 15 D CA 0.597 54.593 54.000 -0.008 0.000 0.842 15 D CB 0.034 40.831 40.800 -0.005 0.000 0.948 15 D HN 0.260 nan 8.370 nan 0.000 0.472 16 L N 0.032 121.255 121.223 -0.001 0.000 2.240 16 L HA -0.001 4.339 4.340 -0.000 0.000 0.211 16 L C 0.804 177.672 176.870 -0.004 0.000 1.106 16 L CA 0.707 55.547 54.840 -0.001 0.000 0.793 16 L CB -0.386 41.672 42.059 -0.003 0.000 0.927 16 L HN -0.012 nan 8.230 nan 0.000 0.446 17 Q N -0.524 119.274 119.800 -0.005 0.000 2.478 17 Q HA -0.242 4.098 4.340 -0.000 0.000 0.286 17 Q C 1.001 176.998 176.000 -0.006 0.000 1.299 17 Q CA 0.360 56.160 55.803 -0.005 0.000 0.826 17 Q CB -1.660 27.075 28.738 -0.005 0.000 1.199 17 Q HN 0.616 nan 8.270 nan 0.000 0.451 18 G N -2.214 106.582 108.800 -0.007 0.000 2.162 18 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.260 18 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.260 18 G C 0.277 175.167 174.900 -0.016 0.000 0.976 18 G CA 0.193 45.287 45.100 -0.010 0.000 0.655 18 G HN 1.207 nan 8.290 nan 0.000 0.533 19 A N 0.006 122.815 122.820 -0.019 0.000 2.531 19 A HA 0.583 4.903 4.320 -0.000 0.000 0.236 19 A C 1.494 179.047 177.584 -0.051 0.000 1.062 19 A CA 1.781 53.799 52.037 -0.031 0.000 0.760 19 A CB 0.232 19.216 19.000 -0.028 0.000 0.995 19 A HN 1.567 nan 8.150 nan 0.000 0.501 20 T N 0.083 114.596 114.554 -0.069 0.000 3.016 20 T HA 0.369 4.719 4.350 -0.000 0.000 0.271 20 T C 0.151 174.749 174.700 -0.170 0.000 0.968 20 T CA 0.075 62.116 62.100 -0.098 0.000 0.891 20 T CB -0.368 68.462 68.868 -0.064 0.000 1.149 20 T HN 0.518 nan 8.240 nan 0.000 0.524 21 L N 1.722 122.851 121.223 -0.156 0.000 2.346 21 L HA 0.867 5.207 4.340 -0.000 0.000 0.274 21 L C -1.362 175.390 176.870 -0.197 0.000 1.007 21 L CA -0.957 53.766 54.840 -0.194 0.000 0.818 21 L CB 1.774 43.768 42.059 -0.109 0.000 1.284 21 L HN 0.211 nan 8.230 nan 0.000 0.424 22 A N 5.782 128.442 122.820 -0.266 0.000 2.374 22 A HA 0.652 4.972 4.320 -0.000 0.000 0.305 22 A C -0.912 176.647 177.584 -0.042 0.000 1.053 22 A CA -0.538 51.412 52.037 -0.145 0.000 0.726 22 A CB 0.944 19.842 19.000 -0.170 0.000 1.229 22 A HN 0.672 nan 8.150 nan 0.000 0.431 23 I N 2.732 123.306 120.570 0.005 0.000 2.371 23 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 23 I C -0.073 176.086 176.117 0.069 0.000 1.028 23 I CA -0.455 60.866 61.300 0.034 0.000 1.345 23 I CB 1.558 39.568 38.000 0.017 0.000 1.407 23 I HN 0.465 nan 8.210 nan 0.000 0.501 24 V N 5.795 125.764 119.914 0.092 0.000 2.276 24 V HA 0.475 4.595 4.120 -0.000 0.000 0.268 24 V C -2.466 173.673 176.094 0.074 0.000 1.032 24 V CA -1.908 60.459 62.300 0.112 0.000 0.810 24 V CB 0.361 32.287 31.823 0.171 0.000 1.060 24 V HN 0.467 nan 8.190 nan 0.000 0.446 25 P HA 0.306 nan 4.420 nan 0.000 0.275 25 P C 0.885 178.205 177.300 0.033 0.000 1.266 25 P CA 0.386 63.503 63.100 0.030 0.000 0.793 25 P CB 1.680 33.385 31.700 0.008 0.000 1.074 26 G N -0.587 108.222 108.800 0.015 0.000 2.486 26 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.210 26 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.210 26 G C 0.205 175.097 174.900 -0.014 0.000 1.168 26 G CA 0.369 45.473 45.100 0.006 0.000 0.820 26 G HN 0.522 nan 8.290 nan 0.000 0.544 27 D N 0.648 121.036 120.400 -0.020 0.000 2.317 27 D HA 0.289 4.929 4.640 -0.000 0.000 0.252 27 D C -1.471 174.812 176.300 -0.028 0.000 1.174 27 D CA -2.405 51.576 54.000 -0.033 0.000 0.866 27 D CB 1.968 42.747 40.800 -0.035 0.000 1.127 27 D HN -0.040 nan 8.370 nan 0.000 0.467 28 P HA -0.062 nan 4.420 nan 0.000 0.222 28 P C 0.448 177.736 177.300 -0.020 0.000 1.147 28 P CA 0.741 63.835 63.100 -0.010 0.000 0.790 28 P CB 0.348 32.039 31.700 -0.016 0.000 0.780 29 D N -1.053 119.326 120.400 -0.036 0.000 2.277 29 D HA -0.059 4.581 4.640 -0.000 0.000 0.208 29 D C 1.843 178.094 176.300 -0.081 0.000 0.962 29 D CA 0.587 54.557 54.000 -0.050 0.000 0.865 29 D CB -0.165 40.610 40.800 -0.042 0.000 0.939 29 D HN 0.197 nan 8.370 nan 0.000 0.510 30 R N 0.728 121.184 120.500 -0.073 0.000 2.307 30 R HA 0.001 4.341 4.340 -0.000 0.000 0.199 30 R C 1.897 178.117 176.300 -0.134 0.000 1.000 30 R CA 0.053 56.100 56.100 -0.088 0.000 1.023 30 R CB 0.216 30.483 30.300 -0.055 0.000 0.908 30 R HN -0.037 nan 8.270 nan 0.000 0.473 31 V N 0.728 120.552 119.914 -0.150 0.000 2.244 31 V HA -0.250 3.870 4.120 -0.000 0.000 0.244 31 V C 2.317 178.116 176.094 -0.491 0.000 1.042 31 V CA 2.121 64.296 62.300 -0.209 0.000 1.006 31 V CB -0.520 31.249 31.823 -0.090 0.000 0.641 31 V HN 0.438 nan 8.190 nan 0.000 0.446 32 E N 0.406 120.149 120.200 -0.762 0.000 2.058 32 E HA -0.322 4.028 4.350 -0.000 0.000 0.194 32 E C 2.253 178.482 176.600 -0.617 0.000 0.997 32 E CA 1.717 57.401 56.400 -1.192 0.000 0.801 32 E CB -0.081 29.012 29.700 -1.011 0.000 0.746 32 E HN 0.412 nan 8.360 nan 0.000 0.450 33 K N 0.514 120.696 120.400 -0.364 0.000 2.097 33 K HA -0.191 4.129 4.320 -0.000 0.000 0.214 33 K C 2.038 178.529 176.600 -0.182 0.000 1.052 33 K CA 1.925 58.083 56.287 -0.216 0.000 0.932 33 K CB -0.337 32.076 32.500 -0.145 0.000 0.716 33 K HN 0.250 nan 8.250 nan 0.000 0.455 34 I N -0.563 119.896 120.570 -0.185 0.000 2.193 34 I HA -0.216 3.954 4.170 -0.000 0.000 0.240 34 I C 2.187 178.230 176.117 -0.122 0.000 1.084 34 I CA 1.097 62.324 61.300 -0.122 0.000 1.365 34 I CB -0.325 37.623 38.000 -0.087 0.000 1.064 34 I HN 0.165 nan 8.210 nan 0.000 0.410 35 A N 0.818 123.526 122.820 -0.187 0.000 1.948 35 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 35 A C 2.494 180.033 177.584 -0.075 0.000 1.177 35 A CA 2.007 53.981 52.037 -0.105 0.000 0.636 35 A CB -0.942 17.985 19.000 -0.121 0.000 0.815 35 A HN 0.454 nan 8.150 nan 0.000 0.449 36 A N -0.580 122.149 122.820 -0.151 0.000 2.024 36 A HA -0.022 4.298 4.320 -0.000 0.000 0.220 36 A C 1.899 179.458 177.584 -0.042 0.000 1.164 36 A CA 1.332 53.318 52.037 -0.086 0.000 0.643 36 A CB -0.434 18.494 19.000 -0.118 0.000 0.806 36 A HN 0.441 nan 8.150 nan 0.000 0.451 37 L N -1.152 120.043 121.223 -0.046 0.000 2.551 37 L HA 0.033 4.373 4.340 -0.000 0.000 0.228 37 L C 0.881 177.745 176.870 -0.010 0.000 1.153 37 L CA 0.771 55.595 54.840 -0.026 0.000 0.851 37 L CB -0.797 41.245 42.059 -0.028 0.000 0.959 37 L HN 0.516 nan 8.230 nan 0.000 0.451 38 M N -1.667 117.933 119.600 -0.001 0.000 2.861 38 M HA 0.332 4.812 4.480 -0.000 0.000 0.294 38 M C -0.643 175.672 176.300 0.026 0.000 1.185 38 M CA -0.892 54.416 55.300 0.013 0.000 0.809 38 M CB 1.288 33.900 32.600 0.020 0.000 1.722 38 M HN -0.194 nan 8.290 nan 0.000 0.496 39 D N 1.236 121.653 120.400 0.029 0.000 2.253 39 D HA 0.210 4.850 4.640 -0.000 0.000 0.249 39 D C -0.416 175.914 176.300 0.049 0.000 1.049 39 D CA -0.127 53.893 54.000 0.033 0.000 0.929 39 D CB 0.818 41.631 40.800 0.023 0.000 1.176 39 D HN 0.407 nan 8.370 nan 0.000 0.437 40 K N -0.687 119.743 120.400 0.051 0.000 3.451 40 K HA -0.149 4.171 4.320 -0.000 0.000 0.273 40 K C -2.453 174.204 176.600 0.095 0.000 0.944 40 K CA 0.168 56.490 56.287 0.058 0.000 0.734 40 K CB -1.777 30.744 32.500 0.036 0.000 1.437 40 K HN 0.319 nan 8.250 nan 0.000 0.454 41 P HA 0.219 nan 4.420 nan 0.000 0.276 41 P C -0.354 177.110 177.300 0.275 0.000 1.243 41 P CA -0.337 62.943 63.100 0.301 0.000 0.768 41 P CB 1.106 33.016 31.700 0.350 0.000 0.856 42 V N 4.175 124.174 119.914 0.141 0.000 2.686 42 V HA 0.283 4.403 4.120 -0.000 0.000 0.306 42 V C 0.123 175.742 176.094 -0.791 0.000 1.065 42 V CA -0.891 61.253 62.300 -0.260 0.000 0.894 42 V CB 2.231 33.969 31.823 -0.141 0.000 1.004 42 V HN 0.414 nan 8.190 nan 0.000 0.424 43 K N 3.952 123.476 120.400 -1.459 0.000 2.322 43 K HA 0.413 4.733 4.320 -0.000 0.000 0.283 43 K C 0.239 176.430 176.600 -0.682 0.000 1.042 43 K CA -0.207 55.082 56.287 -1.663 0.000 0.958 43 K CB 0.814 32.494 32.500 -1.367 0.000 0.984 43 K HN 0.648 nan 8.250 nan 0.000 0.473 44 L N 2.465 123.416 121.223 -0.453 0.000 2.347 44 L HA 0.335 4.675 4.340 -0.000 0.000 0.196 44 L C 0.460 177.252 176.870 -0.130 0.000 1.072 44 L CA 0.184 54.903 54.840 -0.202 0.000 0.817 44 L CB 0.348 42.353 42.059 -0.090 0.000 1.029 44 L HN 0.771 nan 8.230 nan 0.000 0.478 45 A N -1.135 121.631 122.820 -0.091 0.000 2.610 45 A HA 0.617 4.937 4.320 -0.000 0.000 0.291 45 A C -1.170 176.370 177.584 -0.074 0.000 1.086 45 A CA -0.270 51.728 52.037 -0.065 0.000 0.677 45 A CB 1.829 20.874 19.000 0.076 0.000 1.278 45 A HN -0.107 nan 8.150 nan 0.000 0.414 46 S N 0.733 116.275 115.700 -0.264 0.000 2.737 46 S HA 0.626 5.096 4.470 -0.000 0.000 0.269 46 S C -1.689 172.633 174.600 -0.463 0.000 1.150 46 S CA -0.492 57.591 58.200 -0.196 0.000 1.077 46 S CB 0.254 63.398 63.200 -0.094 0.000 1.075 46 S HN 0.720 nan 8.310 nan 0.000 0.476 47 H N 3.223 122.363 119.070 0.116 0.000 2.771 47 H HA 0.535 5.091 4.556 -0.000 0.000 0.361 47 H C 0.598 176.011 175.328 0.141 0.000 1.108 47 H CA -0.478 55.636 56.048 0.110 0.000 1.201 47 H CB 1.616 31.442 29.762 0.106 0.000 1.681 47 H HN 0.749 nan 8.280 nan 0.000 0.534 48 R N 0.425 121.025 120.500 0.166 0.000 3.630 48 R HA -0.247 4.093 4.340 -0.000 0.000 0.547 48 R C 1.313 177.538 176.300 -0.125 0.000 0.241 48 R CA 1.977 58.093 56.100 0.027 0.000 1.698 48 R CB -0.653 29.686 30.300 0.066 0.000 0.916 48 R HN 0.806 nan 8.270 nan 0.000 0.601 49 E N 1.595 121.547 120.200 -0.413 0.000 2.511 49 E HA -0.054 4.296 4.350 -0.000 0.000 0.196 49 E C -0.247 176.075 176.600 -0.463 0.000 1.066 49 E CA 0.820 56.934 56.400 -0.476 0.000 0.871 49 E CB 0.027 29.395 29.700 -0.553 0.000 0.863 49 E HN 0.302 nan 8.360 nan 0.000 0.520 50 F N 1.791 121.784 119.950 0.071 0.000 2.313 50 F HA 0.312 4.839 4.527 -0.000 0.000 0.369 50 F C 0.181 176.033 175.800 0.086 0.000 1.109 50 F CA -0.601 57.450 58.000 0.085 0.000 1.132 50 F CB 1.484 40.549 39.000 0.109 0.000 1.291 50 F HN -0.330 nan 8.300 nan 0.000 0.496 51 T N 1.997 116.685 114.554 0.223 0.000 2.794 51 T HA 0.528 4.878 4.350 -0.000 0.000 0.280 51 T C -0.075 174.780 174.700 0.259 0.000 0.987 51 T CA -0.553 61.671 62.100 0.207 0.000 0.993 51 T CB 1.222 70.197 68.868 0.179 0.000 0.939 51 T HN 0.405 nan 8.240 nan 0.000 0.449 52 T N 3.241 117.947 114.554 0.254 0.000 2.824 52 T HA 0.514 4.864 4.350 -0.000 0.000 0.282 52 T C -1.172 173.692 174.700 0.274 0.000 0.993 52 T CA -0.626 61.621 62.100 0.245 0.000 0.967 52 T CB 0.795 69.754 68.868 0.152 0.000 0.960 52 T HN 0.466 nan 8.240 nan 0.000 0.441 53 W N 1.623 122.939 121.300 0.026 0.000 2.781 53 W HA 0.671 5.331 4.660 -0.000 0.000 0.345 53 W C 0.156 176.681 176.519 0.010 0.000 1.085 53 W CA -1.078 56.276 57.345 0.014 0.000 1.198 53 W CB 1.402 30.868 29.460 0.010 0.000 1.423 53 W HN 0.387 nan 8.180 nan 0.000 0.532 54 R N 1.440 122.051 120.500 0.186 0.000 2.664 54 R HA 0.893 5.233 4.340 -0.000 0.000 0.286 54 R C -0.628 175.765 176.300 0.155 0.000 0.967 54 R CA -0.379 55.794 56.100 0.121 0.000 0.933 54 R CB 1.601 31.926 30.300 0.041 0.000 1.146 54 R HN 0.645 nan 8.270 nan 0.000 0.468 55 A N 2.135 125.021 122.820 0.110 0.000 2.535 55 A HA 0.494 4.814 4.320 -0.000 0.000 0.296 55 A C -1.590 176.026 177.584 0.053 0.000 1.248 55 A CA -0.672 51.423 52.037 0.097 0.000 0.686 55 A CB 1.730 20.794 19.000 0.105 0.000 1.315 55 A HN 0.681 nan 8.150 nan 0.000 0.460 56 E N -0.541 119.684 120.200 0.042 0.000 2.248 56 E HA 0.571 4.921 4.350 -0.000 0.000 0.267 56 E C -2.162 174.448 176.600 0.017 0.000 0.877 56 E CA -0.624 55.791 56.400 0.024 0.000 0.759 56 E CB 2.131 31.843 29.700 0.021 0.000 1.182 56 E HN 0.390 nan 8.360 nan 0.000 0.418 57 L N 3.965 125.193 121.223 0.009 0.000 2.404 57 L HA 0.280 4.620 4.340 -0.000 0.000 0.272 57 L C -1.051 175.819 176.870 0.001 0.000 0.980 57 L CA -0.090 54.753 54.840 0.004 0.000 0.836 57 L CB 1.347 43.406 42.059 -0.000 0.000 1.238 57 L HN 0.550 nan 8.230 nan 0.000 0.408 58 D N 4.325 124.726 120.400 0.002 0.000 2.701 58 D HA -0.207 4.433 4.640 -0.000 0.000 0.235 58 D C 1.148 177.449 176.300 0.001 0.000 1.155 58 D CA 1.523 55.523 54.000 0.001 0.000 0.649 58 D CB -0.921 39.877 40.800 -0.002 0.000 1.050 58 D HN 1.143 nan 8.370 nan 0.000 0.425 59 G N -0.845 107.957 108.800 0.003 0.000 2.148 59 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.254 59 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.254 59 G C 0.206 175.107 174.900 0.002 0.000 0.981 59 G CA 0.712 45.814 45.100 0.003 0.000 0.670 59 G HN 0.447 nan 8.290 nan 0.000 0.528 60 K N 0.314 120.715 120.400 0.001 0.000 2.259 60 K HA 0.483 4.803 4.320 -0.000 0.000 0.252 60 K C -2.910 173.689 176.600 -0.001 0.000 0.936 60 K CA -2.045 54.240 56.287 -0.002 0.000 0.810 60 K CB 2.647 35.143 32.500 -0.006 0.000 1.143 60 K HN -0.057 nan 8.250 nan 0.000 0.427 61 P HA 0.157 nan 4.420 nan 0.000 0.271 61 P C -0.847 176.450 177.300 -0.005 0.000 1.216 61 P CA -0.351 62.749 63.100 0.000 0.000 0.771 61 P CB 0.706 32.404 31.700 -0.003 0.000 0.864 62 V N 4.921 124.838 119.914 0.005 0.000 2.760 62 V HA 0.365 4.485 4.120 -0.000 0.000 0.309 62 V C -0.197 175.908 176.094 0.019 0.000 1.077 62 V CA -0.686 61.613 62.300 -0.001 0.000 0.910 62 V CB 2.288 34.112 31.823 0.003 0.000 1.008 62 V HN 0.392 nan 8.190 nan 0.000 0.424 63 I N 4.415 124.989 120.570 0.006 0.000 2.392 63 I HA 0.478 4.648 4.170 -0.000 0.000 0.295 63 I C -0.250 175.900 176.117 0.055 0.000 0.985 63 I CA -0.466 60.857 61.300 0.039 0.000 1.221 63 I CB 1.901 39.912 38.000 0.018 0.000 1.366 63 I HN 0.250 nan 8.210 nan 0.000 0.467 64 V N 5.541 125.519 119.914 0.106 0.000 2.417 64 V HA 0.425 4.545 4.120 -0.000 0.000 0.291 64 V C -0.298 175.880 176.094 0.141 0.000 1.024 64 V CA -0.480 61.879 62.300 0.099 0.000 0.861 64 V CB 1.985 33.848 31.823 0.068 0.000 0.985 64 V HN 0.901 nan 8.190 nan 0.000 0.436 65 C N 5.002 124.380 119.300 0.130 0.000 2.642 65 C HA 0.674 5.134 4.460 -0.000 0.000 0.344 65 C C 0.437 175.527 174.990 0.167 0.000 1.110 65 C CA -0.415 58.704 59.018 0.168 0.000 1.298 65 C CB 1.002 28.845 27.740 0.172 0.000 1.827 65 C HN 1.053 nan 8.230 nan 0.000 0.467 66 S N 3.398 119.204 115.700 0.175 0.000 2.592 66 S HA 0.422 4.892 4.470 -0.000 0.000 0.271 66 S C 0.895 175.623 174.600 0.213 0.000 1.326 66 S CA 0.384 58.667 58.200 0.138 0.000 1.024 66 S CB 1.345 64.590 63.200 0.075 0.000 0.921 66 S HN 1.033 nan 8.310 nan 0.000 0.527 67 T N -1.387 113.249 114.554 0.136 0.000 2.990 67 T HA 0.530 4.880 4.350 -0.000 0.000 0.250 67 T C 1.208 175.921 174.700 0.021 0.000 1.041 67 T CA 0.253 62.459 62.100 0.175 0.000 1.010 67 T CB -0.863 68.075 68.868 0.117 0.000 1.003 67 T HN 1.860 nan 8.240 nan 0.000 0.499 68 G N 1.627 110.387 108.800 -0.067 0.000 2.796 68 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.226 68 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.226 68 G C -0.568 174.298 174.900 -0.056 0.000 1.381 68 G CA -0.464 44.565 45.100 -0.119 0.000 0.867 68 G HN 0.640 nan 8.290 nan 0.000 0.552 69 I N 2.238 122.772 120.570 -0.060 0.000 2.371 69 I HA 0.529 4.699 4.170 -0.000 0.000 0.290 69 I C 1.106 177.213 176.117 -0.017 0.000 1.028 69 I CA 1.202 62.483 61.300 -0.032 0.000 1.345 69 I CB 0.671 38.647 38.000 -0.040 0.000 1.407 69 I HN 1.990 nan 8.210 nan 0.000 0.501 70 G N 3.918 112.717 108.800 -0.002 0.000 2.662 70 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.686 70 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.686 70 G C 0.515 175.418 174.900 0.006 0.000 1.271 70 G CA -0.486 44.616 45.100 0.003 0.000 0.816 70 G HN 0.920 nan 8.290 nan 0.000 0.608 71 G N 0.575 109.377 108.800 0.002 0.000 2.545 71 G HA2 0.004 3.964 3.960 -0.000 0.000 0.217 71 G HA3 0.004 3.964 3.960 -0.000 0.000 0.217 71 G C 0.194 175.099 174.900 0.008 0.000 1.218 71 G CA 2.328 47.428 45.100 -0.000 0.000 0.787 71 G HN 0.733 nan 8.290 nan 0.000 0.571 72 P HA -0.190 nan 4.420 nan 0.000 0.214 72 P C 2.521 179.849 177.300 0.047 0.000 1.172 72 P CA 2.830 65.934 63.100 0.006 0.000 0.925 72 P CB -0.373 31.326 31.700 -0.002 0.000 0.793 73 S N -2.262 113.482 115.700 0.073 0.000 2.423 73 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 73 S C 1.915 176.656 174.600 0.234 0.000 1.014 73 S CA 1.821 60.134 58.200 0.189 0.000 0.965 73 S CB -1.926 61.339 63.200 0.107 0.000 0.785 73 S HN 0.118 nan 8.310 nan 0.000 0.495 74 T N 3.099 117.721 114.554 0.112 0.000 2.684 74 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 74 T C 2.335 177.036 174.700 0.002 0.000 1.036 74 T CA 1.972 64.110 62.100 0.064 0.000 1.148 74 T CB -0.826 68.044 68.868 0.005 0.000 0.863 74 T HN 0.796 nan 8.240 nan 0.000 0.436 75 S N 1.353 117.054 115.700 0.002 0.000 2.400 75 S HA -0.072 4.398 4.470 -0.000 0.000 0.232 75 S C 2.073 176.676 174.600 0.006 0.000 1.025 75 S CA 0.872 59.077 58.200 0.009 0.000 0.993 75 S CB -0.804 62.494 63.200 0.163 0.000 0.808 75 S HN 0.525 nan 8.310 nan 0.000 0.478 76 I N 2.094 122.651 120.570 -0.021 0.000 2.133 76 I HA -0.090 4.080 4.170 -0.000 0.000 0.238 76 I C 3.192 179.190 176.117 -0.198 0.000 1.074 76 I CA 1.129 62.343 61.300 -0.142 0.000 1.342 76 I CB -1.007 36.819 38.000 -0.289 0.000 1.053 76 I HN 0.443 nan 8.210 nan 0.000 0.404 77 A N 0.780 123.490 122.820 -0.184 0.000 1.883 77 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 77 A C 2.432 179.993 177.584 -0.038 0.000 1.186 77 A CA 2.047 53.990 52.037 -0.155 0.000 0.624 77 A CB -1.050 17.999 19.000 0.082 0.000 0.822 77 A HN 0.265 nan 8.150 nan 0.000 0.444 78 V N 0.102 119.963 119.914 -0.089 0.000 2.307 78 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 78 V C 2.623 178.645 176.094 -0.120 0.000 1.045 78 V CA 2.422 64.573 62.300 -0.247 0.000 1.024 78 V CB -0.796 30.676 31.823 -0.585 0.000 0.651 78 V HN 0.766 nan 8.190 nan 0.000 0.449 79 E N 1.027 121.179 120.200 -0.081 0.000 2.058 79 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 79 E C 2.074 178.700 176.600 0.043 0.000 0.997 79 E CA 2.076 58.478 56.400 0.003 0.000 0.801 79 E CB -0.330 29.399 29.700 0.049 0.000 0.746 79 E HN 0.686 nan 8.360 nan 0.000 0.450 80 E N -0.078 120.135 120.200 0.022 0.000 2.107 80 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 80 E C 2.330 178.971 176.600 0.069 0.000 0.982 80 E CA 0.971 57.392 56.400 0.035 0.000 0.809 80 E CB -0.156 29.540 29.700 -0.006 0.000 0.756 80 E HN 0.307 nan 8.360 nan 0.000 0.459 81 L N 0.753 122.044 121.223 0.113 0.000 2.083 81 L HA -0.176 4.164 4.340 -0.000 0.000 0.209 81 L C 2.587 179.572 176.870 0.191 0.000 1.083 81 L CA 0.940 55.881 54.840 0.168 0.000 0.752 81 L CB -0.431 41.801 42.059 0.289 0.000 0.899 81 L HN 0.139 nan 8.230 nan 0.000 0.433 82 A N -0.560 122.422 122.820 0.270 0.000 1.902 82 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 82 A C 2.220 179.873 177.584 0.114 0.000 1.181 82 A CA 1.462 53.634 52.037 0.225 0.000 0.623 82 A CB -0.444 18.678 19.000 0.204 0.000 0.818 82 A HN 0.467 nan 8.150 nan 0.000 0.443 83 Q N -1.124 118.730 119.800 0.090 0.000 2.135 83 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 83 Q C 1.390 177.420 176.000 0.050 0.000 0.981 83 Q CA 1.026 56.866 55.803 0.062 0.000 0.856 83 Q CB -0.223 28.549 28.738 0.056 0.000 0.902 83 Q HN 0.469 nan 8.270 nan 0.000 0.425 84 L N -1.175 120.079 121.223 0.051 0.000 2.599 84 L HA 0.082 4.422 4.340 -0.000 0.000 0.230 84 L C 1.346 178.229 176.870 0.022 0.000 1.141 84 L CA 1.562 56.423 54.840 0.034 0.000 0.877 84 L CB -0.126 41.952 42.059 0.032 0.000 1.009 84 L HN 0.406 nan 8.230 nan 0.000 0.447 85 G N -1.543 107.274 108.800 0.028 0.000 2.192 85 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.193 85 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.193 85 G C 0.387 175.276 174.900 -0.019 0.000 0.999 85 G CA -0.442 44.664 45.100 0.011 0.000 0.659 85 G HN 0.081 nan 8.290 nan 0.000 0.503 86 I N 0.997 121.542 120.570 -0.042 0.000 2.556 86 I HA 0.311 4.481 4.170 -0.000 0.000 0.284 86 I C 1.315 177.332 176.117 -0.167 0.000 1.114 86 I CA 0.223 61.403 61.300 -0.199 0.000 1.418 86 I CB 1.105 38.870 38.000 -0.392 0.000 1.394 86 I HN 0.059 nan 8.210 nan 0.000 0.552 87 R N 2.878 123.252 120.500 -0.210 0.000 2.435 87 R HA 0.186 4.526 4.340 -0.000 0.000 0.221 87 R C -0.101 176.166 176.300 -0.056 0.000 0.885 87 R CA 0.315 56.386 56.100 -0.049 0.000 1.018 87 R CB 0.396 30.689 30.300 -0.013 0.000 1.259 87 R HN 0.527 nan 8.270 nan 0.000 0.597 88 T N 1.243 115.640 114.554 -0.261 0.000 2.812 88 T HA 0.586 4.936 4.350 -0.000 0.000 0.282 88 T C -0.859 173.623 174.700 -0.364 0.000 0.990 88 T CA -0.284 61.728 62.100 -0.148 0.000 0.960 88 T CB 1.258 70.073 68.868 -0.087 0.000 0.948 88 T HN -0.158 nan 8.240 nan 0.000 0.438 89 F N 2.641 122.589 119.950 -0.004 0.000 2.477 89 F HA 0.531 5.058 4.527 -0.000 0.000 0.335 89 F C -0.169 175.627 175.800 -0.007 0.000 1.130 89 F CA -1.056 56.941 58.000 -0.005 0.000 0.948 89 F CB 1.289 40.282 39.000 -0.013 0.000 1.154 89 F HN 0.188 nan 8.300 nan 0.000 0.439 90 L N 4.457 125.756 121.223 0.126 0.000 2.298 90 L HA 0.517 4.857 4.340 -0.000 0.000 0.284 90 L C 0.004 176.921 176.870 0.079 0.000 1.013 90 L CA -0.653 54.233 54.840 0.077 0.000 0.824 90 L CB 1.683 43.759 42.059 0.029 0.000 1.221 90 L HN 0.608 nan 8.230 nan 0.000 0.418 91 R N 3.956 124.495 120.500 0.065 0.000 2.349 91 R HA 0.481 4.821 4.340 -0.000 0.000 0.299 91 R C -0.959 175.357 176.300 0.027 0.000 1.027 91 R CA -0.479 55.651 56.100 0.049 0.000 0.958 91 R CB 1.322 31.643 30.300 0.037 0.000 1.047 91 R HN 0.469 nan 8.270 nan 0.000 0.468 92 I N 4.040 124.624 120.570 0.024 0.000 2.418 92 I HA 0.504 4.674 4.170 -0.000 0.000 0.287 92 I C -0.646 175.478 176.117 0.011 0.000 1.008 92 I CA -0.040 61.267 61.300 0.012 0.000 1.104 92 I CB 1.327 39.331 38.000 0.007 0.000 1.264 92 I HN 0.847 nan 8.210 nan 0.000 0.438 93 G N 4.702 113.507 108.800 0.008 0.000 3.015 93 G HA2 0.728 4.688 3.960 -0.000 0.000 0.281 93 G HA3 0.728 4.688 3.960 -0.000 0.000 0.281 93 G C -1.011 173.896 174.900 0.012 0.000 1.386 93 G CA -0.399 44.707 45.100 0.011 0.000 0.959 93 G HN 0.581 nan 8.290 nan 0.000 0.522 94 T N -2.888 111.677 114.554 0.018 0.000 2.887 94 T HA 0.743 5.093 4.350 -0.000 0.000 0.288 94 T C -0.465 174.254 174.700 0.032 0.000 1.021 94 T CA -0.648 61.467 62.100 0.025 0.000 1.000 94 T CB 2.069 70.954 68.868 0.028 0.000 1.034 94 T HN 0.878 nan 8.240 nan 0.000 0.467 95 T N -0.094 114.478 114.554 0.029 0.000 2.821 95 T HA 0.697 5.047 4.350 -0.000 0.000 0.306 95 T C -0.662 174.051 174.700 0.022 0.000 1.313 95 T CA -0.405 61.711 62.100 0.026 0.000 1.012 95 T CB 1.438 70.311 68.868 0.008 0.000 1.298 95 T HN 1.181 nan 8.240 nan 0.000 0.502 96 G N 1.326 110.137 108.800 0.019 0.000 2.370 96 G HA2 0.656 4.616 3.960 -0.000 0.000 0.317 96 G HA3 0.656 4.616 3.960 -0.000 0.000 0.317 96 G C -0.064 174.834 174.900 -0.003 0.000 1.162 96 G CA -0.221 44.886 45.100 0.012 0.000 0.922 96 G HN 0.977 nan 8.290 nan 0.000 0.454 97 A N 2.060 124.859 122.820 -0.036 0.000 2.407 97 A HA 0.532 4.852 4.320 -0.000 0.000 0.248 97 A C 1.095 178.634 177.584 -0.076 0.000 1.082 97 A CA -0.310 51.674 52.037 -0.089 0.000 0.785 97 A CB 0.232 19.156 19.000 -0.128 0.000 1.020 97 A HN 1.307 nan 8.150 nan 0.000 0.489 98 I N -2.083 118.418 120.570 -0.115 0.000 4.154 98 I HA 0.235 4.405 4.170 -0.000 0.000 0.334 98 I C -0.052 176.014 176.117 -0.085 0.000 1.371 98 I CA -0.308 60.948 61.300 -0.073 0.000 1.110 98 I CB 0.208 38.153 38.000 -0.091 0.000 1.085 98 I HN 0.336 nan 8.210 nan 0.000 0.398 99 Q N 2.915 122.615 119.800 -0.166 0.000 2.241 99 Q HA 0.366 4.706 4.340 -0.000 0.000 0.254 99 Q C -1.802 174.068 176.000 -0.218 0.000 0.917 99 Q CA -2.099 53.587 55.803 -0.195 0.000 0.919 99 Q CB 1.700 30.215 28.738 -0.373 0.000 1.237 99 Q HN 0.057 nan 8.270 nan 0.000 0.434 100 P HA -0.142 nan 4.420 nan 0.000 0.223 100 P C 0.767 178.047 177.300 -0.033 0.000 1.151 100 P CA 1.354 64.433 63.100 -0.036 0.000 0.787 100 P CB 0.132 31.850 31.700 0.030 0.000 0.788 101 H N -1.229 117.809 119.070 -0.052 0.000 2.551 101 H HA 0.211 4.767 4.556 -0.000 0.000 0.266 101 H C 0.659 175.940 175.328 -0.078 0.000 0.964 101 H CA -0.242 55.781 56.048 -0.041 0.000 1.180 101 H CB -0.507 29.240 29.762 -0.025 0.000 1.408 101 H HN 0.121 nan 8.280 nan 0.000 0.563 102 I N 3.169 123.408 120.570 -0.551 0.000 2.371 102 I HA 0.060 4.230 4.170 -0.000 0.000 0.290 102 I C -0.188 175.840 176.117 -0.147 0.000 1.028 102 I CA -0.346 60.687 61.300 -0.445 0.000 1.345 102 I CB 0.804 38.432 38.000 -0.620 0.000 1.407 102 I HN 0.109 nan 8.210 nan 0.000 0.501 103 N N 4.927 123.623 118.700 -0.007 0.000 2.443 103 N HA 0.332 5.072 4.740 -0.000 0.000 0.293 103 N C -0.611 174.916 175.510 0.027 0.000 1.159 103 N CA -0.593 52.469 53.050 0.020 0.000 0.904 103 N CB 2.139 40.660 38.487 0.055 0.000 1.214 103 N HN 0.155 nan 8.380 nan 0.000 0.513 104 V N 0.835 120.763 119.914 0.023 0.000 2.557 104 V HA 0.256 4.376 4.120 -0.000 0.000 0.301 104 V C 1.555 177.678 176.094 0.049 0.000 1.026 104 V CA 1.164 63.482 62.300 0.030 0.000 1.137 104 V CB -0.019 31.820 31.823 0.027 0.000 0.917 104 V HN 1.063 nan 8.190 nan 0.000 0.484 105 G N 3.570 112.406 108.800 0.059 0.000 2.259 105 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.217 105 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.217 105 G C -0.060 174.895 174.900 0.091 0.000 1.001 105 G CA -0.051 45.104 45.100 0.091 0.000 0.627 105 G HN 0.668 nan 8.290 nan 0.000 0.501 106 D N 0.552 120.995 120.400 0.072 0.000 2.382 106 D HA 0.461 5.101 4.640 -0.000 0.000 0.240 106 D C 0.526 176.841 176.300 0.024 0.000 1.146 106 D CA 0.157 54.196 54.000 0.066 0.000 0.897 106 D CB 1.694 42.606 40.800 0.186 0.000 1.197 106 D HN 0.234 nan 8.370 nan 0.000 0.432 107 V N 2.479 122.372 119.914 -0.035 0.000 2.435 107 V HA 0.322 4.442 4.120 -0.000 0.000 0.290 107 V C 0.098 176.192 176.094 -0.000 0.000 1.030 107 V CA -0.731 61.532 62.300 -0.061 0.000 0.881 107 V CB 1.232 32.954 31.823 -0.168 0.000 0.983 107 V HN 0.273 nan 8.190 nan 0.000 0.445 108 L N 5.417 126.646 121.223 0.010 0.000 2.305 108 L HA 0.606 4.946 4.340 -0.000 0.000 0.284 108 L C -0.627 176.243 176.870 -0.001 0.000 1.013 108 L CA -0.746 54.111 54.840 0.028 0.000 0.819 108 L CB 1.833 43.904 42.059 0.020 0.000 1.227 108 L HN 0.322 nan 8.230 nan 0.000 0.417 109 V N 2.032 121.945 119.914 -0.000 0.000 2.394 109 V HA 0.308 4.427 4.120 -0.000 0.000 0.282 109 V C 0.326 176.416 176.094 -0.007 0.000 1.031 109 V CA -0.338 61.954 62.300 -0.014 0.000 0.881 109 V CB 1.788 33.594 31.823 -0.028 0.000 0.982 109 V HN 0.736 nan 8.190 nan 0.000 0.451 110 T N 3.464 118.012 114.554 -0.011 0.000 2.744 110 T HA 0.227 4.577 4.350 -0.000 0.000 0.291 110 T C 1.283 175.980 174.700 -0.005 0.000 0.957 110 T CA 0.059 62.152 62.100 -0.012 0.000 1.002 110 T CB 1.289 70.146 68.868 -0.018 0.000 0.919 110 T HN 0.946 nan 8.240 nan 0.000 0.468 111 T N 0.797 115.352 114.554 0.000 0.000 2.894 111 T HA 0.475 4.825 4.350 -0.000 0.000 0.258 111 T C 0.778 175.485 174.700 0.012 0.000 1.043 111 T CA 0.288 62.396 62.100 0.014 0.000 1.141 111 T CB 0.146 69.029 68.868 0.024 0.000 0.873 111 T HN 0.767 nan 8.240 nan 0.000 0.449 112 A N -0.063 122.755 122.820 -0.003 0.000 2.586 112 A HA 0.695 5.015 4.320 -0.000 0.000 0.290 112 A C -1.143 176.422 177.584 -0.031 0.000 1.086 112 A CA -0.846 51.186 52.037 -0.008 0.000 0.665 112 A CB 1.231 20.227 19.000 -0.006 0.000 1.279 112 A HN 0.197 nan 8.150 nan 0.000 0.423 113 S N -0.475 115.205 115.700 -0.034 0.000 2.542 113 S HA 0.590 5.060 4.470 -0.000 0.000 0.293 113 S C -0.540 174.009 174.600 -0.086 0.000 1.089 113 S CA -0.526 57.634 58.200 -0.066 0.000 0.961 113 S CB 1.724 64.893 63.200 -0.051 0.000 1.062 113 S HN 0.904 nan 8.310 nan 0.000 0.483 114 V N 3.271 123.082 119.914 -0.172 0.000 2.479 114 V HA 0.184 4.304 4.120 -0.000 0.000 0.281 114 V C 0.615 176.626 176.094 -0.138 0.000 1.031 114 V CA -0.003 62.159 62.300 -0.230 0.000 1.038 114 V CB -0.093 31.392 31.823 -0.565 0.000 0.981 114 V HN 0.687 nan 8.190 nan 0.000 0.478 115 R N 5.432 125.906 120.500 -0.043 0.000 2.893 115 R HA 0.289 4.629 4.340 -0.000 0.000 0.243 115 R C 0.017 176.360 176.300 0.071 0.000 1.481 115 R CA -0.079 56.036 56.100 0.025 0.000 1.250 115 R CB -0.003 30.336 30.300 0.066 0.000 1.213 115 R HN 0.670 nan 8.270 nan 0.000 0.609 116 L N 2.519 123.786 121.223 0.074 0.000 2.978 116 L HA 0.166 4.506 4.340 -0.000 0.000 0.239 116 L C 0.158 177.116 176.870 0.146 0.000 1.293 116 L CA -0.289 54.662 54.840 0.185 0.000 1.085 116 L CB -0.659 41.551 42.059 0.252 0.000 1.432 116 L HN 0.514 nan 8.230 nan 0.000 0.512 117 D N -1.440 119.022 120.400 0.103 0.000 2.553 117 D HA 0.321 4.961 4.640 -0.000 0.000 0.249 117 D C 0.658 177.005 176.300 0.080 0.000 1.062 117 D CA -0.375 53.669 54.000 0.074 0.000 1.085 117 D CB 2.010 42.837 40.800 0.046 0.000 1.350 117 D HN -0.062 nan 8.370 nan 0.000 0.575 118 G N -0.907 107.922 108.800 0.048 0.000 2.651 118 G HA2 0.216 4.176 3.960 -0.000 0.000 0.207 118 G HA3 0.216 4.176 3.960 -0.000 0.000 0.207 118 G C 1.315 176.213 174.900 -0.004 0.000 1.131 118 G CA 0.674 45.802 45.100 0.046 0.000 0.816 118 G HN 0.612 nan 8.290 nan 0.000 0.534 119 A N 1.875 124.655 122.820 -0.067 0.000 1.902 119 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 119 A C 2.723 180.418 177.584 0.185 0.000 1.181 119 A CA 2.616 54.594 52.037 -0.098 0.000 0.623 119 A CB -0.939 18.060 19.000 -0.002 0.000 0.818 119 A HN 0.834 nan 8.150 nan 0.000 0.443 120 S N 0.408 116.217 115.700 0.182 0.000 2.392 120 S HA -0.218 4.252 4.470 -0.000 0.000 0.232 120 S C 1.803 176.561 174.600 0.263 0.000 1.041 120 S CA 1.785 60.122 58.200 0.230 0.000 1.026 120 S CB -0.928 62.349 63.200 0.127 0.000 0.845 120 S HN 0.478 nan 8.310 nan 0.000 0.465 121 L N 0.622 121.980 121.223 0.225 0.000 2.201 121 L HA -0.049 4.291 4.340 -0.000 0.000 0.212 121 L C 2.554 179.525 176.870 0.169 0.000 1.105 121 L CA 1.409 56.365 54.840 0.193 0.000 0.775 121 L CB -0.806 41.364 42.059 0.186 0.000 0.913 121 L HN 0.516 nan 8.230 nan 0.000 0.440 122 H N -1.596 117.440 119.070 -0.056 0.000 2.555 122 H HA -0.023 4.533 4.556 -0.000 0.000 0.269 122 H C 1.429 176.455 175.328 -0.503 0.000 0.988 122 H CA 0.679 56.554 56.048 -0.288 0.000 1.178 122 H CB 0.344 29.866 29.762 -0.401 0.000 1.373 122 H HN 0.346 nan 8.280 nan 0.000 0.588 123 F N -0.269 119.705 119.950 0.040 0.000 2.637 123 F HA 0.421 4.948 4.527 -0.000 0.000 0.284 123 F C 0.896 176.612 175.800 -0.141 0.000 1.105 123 F CA 0.077 58.041 58.000 -0.060 0.000 1.356 123 F CB 0.976 39.923 39.000 -0.088 0.000 1.096 123 F HN -0.040 nan 8.300 nan 0.000 0.616 124 A N 0.280 123.129 122.820 0.048 0.000 2.589 124 A HA 0.591 4.911 4.320 -0.000 0.000 0.296 124 A C -2.806 174.809 177.584 0.051 0.000 1.062 124 A CA -1.393 50.607 52.037 -0.062 0.000 0.686 124 A CB 0.575 19.363 19.000 -0.353 0.000 1.282 124 A HN -0.182 nan 8.150 nan 0.000 0.404 125 P HA 0.084 nan 4.420 nan 0.000 0.270 125 P C 0.923 178.308 177.300 0.141 0.000 1.223 125 P CA -0.234 62.922 63.100 0.094 0.000 0.785 125 P CB 0.668 32.420 31.700 0.086 0.000 0.923 126 L N 2.046 123.339 121.223 0.117 0.000 2.129 126 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 126 L C 2.279 179.228 176.870 0.132 0.000 1.087 126 L CA 1.918 56.832 54.840 0.123 0.000 0.757 126 L CB -1.176 40.943 42.059 0.099 0.000 0.896 126 L HN 0.463 nan 8.230 nan 0.000 0.434 127 E N -1.079 119.196 120.200 0.125 0.000 2.338 127 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 127 E C 0.800 177.470 176.600 0.117 0.000 1.007 127 E CA 0.154 56.615 56.400 0.101 0.000 0.849 127 E CB -0.768 28.980 29.700 0.080 0.000 0.774 127 E HN 0.443 nan 8.360 nan 0.000 0.506 128 F N 4.242 124.214 119.950 0.038 0.000 2.456 128 F HA 0.197 4.724 4.527 -0.000 0.000 0.358 128 F C -1.975 173.843 175.800 0.031 0.000 1.095 128 F CA -2.584 55.438 58.000 0.035 0.000 1.216 128 F CB 0.736 39.762 39.000 0.043 0.000 1.125 128 F HN -0.171 nan 8.300 nan 0.000 0.549 129 P HA 0.114 nan 4.420 nan 0.000 0.276 129 P C -1.060 176.274 177.300 0.057 0.000 1.253 129 P CA -0.296 62.726 63.100 -0.130 0.000 0.766 129 P CB 1.139 32.688 31.700 -0.251 0.000 0.845 130 A N 4.259 127.140 122.820 0.102 0.000 3.052 130 A HA 0.211 4.531 4.320 -0.000 0.000 0.266 130 A C 0.347 177.965 177.584 0.056 0.000 1.855 130 A CA -0.231 51.871 52.037 0.107 0.000 1.473 130 A CB -1.038 18.000 19.000 0.063 0.000 1.038 130 A HN 0.483 nan 8.150 nan 0.000 0.619 131 V N 1.975 121.928 119.914 0.064 0.000 2.427 131 V HA 0.690 4.810 4.120 -0.000 0.000 0.286 131 V C 0.586 176.714 176.094 0.057 0.000 1.034 131 V CA -0.257 62.065 62.300 0.037 0.000 0.893 131 V CB 1.203 33.028 31.823 0.004 0.000 0.982 131 V HN 0.913 nan 8.190 nan 0.000 0.452 132 A N 5.160 128.008 122.820 0.046 0.000 2.366 132 A HA 0.303 4.623 4.320 -0.000 0.000 0.249 132 A C 0.328 177.957 177.584 0.074 0.000 1.084 132 A CA -0.221 51.846 52.037 0.049 0.000 0.794 132 A CB 0.197 19.215 19.000 0.030 0.000 1.034 132 A HN 0.990 nan 8.150 nan 0.000 0.491 133 D N 0.806 121.251 120.400 0.076 0.000 2.424 133 D HA -0.014 4.626 4.640 -0.000 0.000 0.244 133 D C 0.649 177.018 176.300 0.116 0.000 1.134 133 D CA -0.108 53.954 54.000 0.104 0.000 0.881 133 D CB 0.405 41.259 40.800 0.090 0.000 1.191 133 D HN 0.464 nan 8.370 nan 0.000 0.445 134 F N 3.582 123.542 119.950 0.016 0.000 2.134 134 F HA -0.132 4.395 4.527 -0.000 0.000 0.299 134 F C 2.127 177.933 175.800 0.009 0.000 1.097 134 F CA 1.355 59.361 58.000 0.009 0.000 1.264 134 F CB 0.198 39.202 39.000 0.007 0.000 1.001 134 F HN 0.526 nan 8.300 nan 0.000 0.479 135 E N -0.471 119.741 120.200 0.020 0.000 2.051 135 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 135 E C 2.331 178.855 176.600 -0.125 0.000 0.991 135 E CA 1.696 58.049 56.400 -0.078 0.000 0.799 135 E CB -0.435 29.286 29.700 0.034 0.000 0.748 135 E HN 0.461 nan 8.360 nan 0.000 0.449 136 C N 0.199 119.463 119.300 -0.061 0.000 2.432 136 C HA -0.118 4.342 4.460 -0.000 0.000 0.277 136 C C 2.844 177.779 174.990 -0.092 0.000 1.249 136 C CA 1.180 60.167 59.018 -0.051 0.000 1.725 136 C CB -1.005 26.733 27.740 -0.003 0.000 2.028 136 C HN 0.519 nan 8.230 nan 0.000 0.477 137 T N 0.481 114.963 114.554 -0.119 0.000 2.746 137 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 137 T C 1.809 176.389 174.700 -0.199 0.000 1.039 137 T CA 2.188 64.207 62.100 -0.134 0.000 1.142 137 T CB -0.553 68.246 68.868 -0.115 0.000 0.866 137 T HN 0.586 nan 8.240 nan 0.000 0.444 138 T N 1.905 116.253 114.554 -0.344 0.000 2.684 138 T HA -0.061 4.289 4.350 -0.000 0.000 0.267 138 T C 2.383 176.970 174.700 -0.189 0.000 1.036 138 T CA 1.239 63.134 62.100 -0.343 0.000 1.148 138 T CB -0.581 67.972 68.868 -0.525 0.000 0.863 138 T HN 0.444 nan 8.240 nan 0.000 0.436 139 A N 1.046 123.775 122.820 -0.152 0.000 1.883 139 A HA -0.030 4.290 4.320 -0.000 0.000 0.217 139 A C 2.303 179.840 177.584 -0.077 0.000 1.186 139 A CA 1.358 53.339 52.037 -0.094 0.000 0.624 139 A CB -0.869 18.089 19.000 -0.070 0.000 0.822 139 A HN 0.474 nan 8.150 nan 0.000 0.444 140 L N -0.785 120.391 121.223 -0.078 0.000 2.027 140 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 140 L C 2.559 179.387 176.870 -0.069 0.000 1.074 140 L CA 1.112 55.914 54.840 -0.063 0.000 0.745 140 L CB -0.597 41.430 42.059 -0.054 0.000 0.898 140 L HN 0.236 nan 8.230 nan 0.000 0.433 141 V N -0.151 119.713 119.914 -0.082 0.000 2.287 141 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 141 V C 2.421 178.473 176.094 -0.070 0.000 1.053 141 V CA 2.008 64.261 62.300 -0.077 0.000 1.027 141 V CB -0.419 31.354 31.823 -0.085 0.000 0.646 141 V HN 0.446 nan 8.190 nan 0.000 0.447 142 E N -0.320 119.837 120.200 -0.072 0.000 2.047 142 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 142 E C 2.341 178.913 176.600 -0.048 0.000 0.987 142 E CA 1.152 57.517 56.400 -0.057 0.000 0.799 142 E CB -0.368 29.298 29.700 -0.058 0.000 0.752 142 E HN 0.583 nan 8.360 nan 0.000 0.449 143 A N 1.389 124.180 122.820 -0.048 0.000 1.892 143 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 143 A C 2.378 179.937 177.584 -0.041 0.000 1.188 143 A CA 2.019 54.033 52.037 -0.039 0.000 0.631 143 A CB -0.830 18.148 19.000 -0.037 0.000 0.822 143 A HN 0.329 nan 8.150 nan 0.000 0.447 144 A N -0.813 121.972 122.820 -0.057 0.000 1.972 144 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 144 A C 2.114 179.659 177.584 -0.065 0.000 1.169 144 A CA 2.000 53.991 52.037 -0.076 0.000 0.635 144 A CB -0.392 18.551 19.000 -0.096 0.000 0.810 144 A HN 0.555 nan 8.150 nan 0.000 0.446 145 K N 0.176 120.544 120.400 -0.053 0.000 2.057 145 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 145 K C 2.336 178.920 176.600 -0.027 0.000 1.050 145 K CA 1.557 57.819 56.287 -0.042 0.000 0.935 145 K CB -0.158 32.319 32.500 -0.039 0.000 0.715 145 K HN 0.607 nan 8.250 nan 0.000 0.439 146 S N 0.662 116.348 115.700 -0.023 0.000 2.453 146 S HA -0.119 4.351 4.470 -0.000 0.000 0.231 146 S C 1.785 176.384 174.600 -0.001 0.000 1.005 146 S CA 0.978 59.170 58.200 -0.012 0.000 0.949 146 S CB -0.463 62.729 63.200 -0.013 0.000 0.774 146 S HN 0.480 nan 8.310 nan 0.000 0.510 147 I N -2.043 118.530 120.570 0.004 0.000 3.883 147 I HA 0.581 4.751 4.170 -0.000 0.000 0.326 147 I C 1.412 177.563 176.117 0.056 0.000 1.283 147 I CA 0.430 61.750 61.300 0.033 0.000 1.161 147 I CB -0.087 37.944 38.000 0.052 0.000 1.012 147 I HN 0.319 nan 8.210 nan 0.000 0.421 148 G N 1.172 109.985 108.800 0.022 0.000 2.179 148 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.260 148 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.260 148 G C 0.600 175.514 174.900 0.023 0.000 0.977 148 G CA 0.012 45.126 45.100 0.023 0.000 0.641 148 G HN 1.030 nan 8.290 nan 0.000 0.533 149 A N 0.484 123.298 122.820 -0.010 0.000 2.531 149 A HA 0.540 4.860 4.320 -0.000 0.000 0.236 149 A C 1.080 178.597 177.584 -0.112 0.000 1.062 149 A CA 1.531 53.496 52.037 -0.121 0.000 0.760 149 A CB 0.173 18.902 19.000 -0.451 0.000 0.995 149 A HN 1.885 nan 8.150 nan 0.000 0.501 150 T N 1.632 116.130 114.554 -0.093 0.000 2.727 150 T HA 0.491 4.841 4.350 -0.000 0.000 0.295 150 T C 0.051 174.614 174.700 -0.228 0.000 0.915 150 T CA 0.056 62.079 62.100 -0.129 0.000 1.066 150 T CB -0.348 68.481 68.868 -0.065 0.000 0.891 150 T HN 0.587 nan 8.240 nan 0.000 0.516 151 T N 5.293 119.660 114.554 -0.311 0.000 2.863 151 T HA 0.463 4.813 4.350 -0.000 0.000 0.285 151 T C -0.920 173.500 174.700 -0.468 0.000 1.009 151 T CA -0.747 61.176 62.100 -0.294 0.000 0.989 151 T CB 0.958 69.725 68.868 -0.168 0.000 1.004 151 T HN 0.710 nan 8.240 nan 0.000 0.455 152 H N 0.845 119.905 119.070 -0.017 0.000 2.529 152 H HA 0.557 5.113 4.556 -0.000 0.000 0.348 152 H C -1.043 174.280 175.328 -0.009 0.000 1.079 152 H CA -0.542 55.508 56.048 0.004 0.000 1.198 152 H CB 1.821 31.592 29.762 0.015 0.000 1.521 152 H HN 0.247 nan 8.280 nan 0.000 0.514 153 V N 2.359 122.337 119.914 0.106 0.000 2.448 153 V HA 0.703 4.823 4.120 -0.000 0.000 0.295 153 V C 0.504 176.630 176.094 0.054 0.000 1.025 153 V CA -0.242 62.089 62.300 0.051 0.000 0.859 153 V CB 1.366 33.201 31.823 0.020 0.000 0.988 153 V HN 1.084 nan 8.190 nan 0.000 0.431 154 G N 3.104 111.924 108.800 0.032 0.000 2.348 154 G HA2 0.434 4.394 3.960 -0.000 0.000 0.296 154 G HA3 0.434 4.394 3.960 -0.000 0.000 0.296 154 G C -1.392 173.504 174.900 -0.006 0.000 1.258 154 G CA -0.513 44.599 45.100 0.019 0.000 0.868 154 G HN 0.460 nan 8.290 nan 0.000 0.488 155 V N 0.599 120.501 119.914 -0.019 0.000 2.649 155 V HA 0.579 4.699 4.120 -0.000 0.000 0.292 155 V C 0.441 176.482 176.094 -0.089 0.000 1.055 155 V CA 0.109 62.380 62.300 -0.049 0.000 1.023 155 V CB 1.336 33.130 31.823 -0.048 0.000 0.992 155 V HN 0.758 nan 8.190 nan 0.000 0.480 156 T N 3.427 117.914 114.554 -0.112 0.000 2.856 156 T HA 0.634 4.984 4.350 -0.000 0.000 0.283 156 T C -0.104 174.460 174.700 -0.226 0.000 1.008 156 T CA -0.268 61.741 62.100 -0.152 0.000 0.997 156 T CB 1.612 70.422 68.868 -0.096 0.000 0.992 156 T HN 0.912 nan 8.240 nan 0.000 0.454 157 A N 2.293 124.913 122.820 -0.332 0.000 2.302 157 A HA 0.598 4.918 4.320 -0.000 0.000 0.295 157 A C 0.366 177.876 177.584 -0.125 0.000 1.235 157 A CA -0.396 51.400 52.037 -0.403 0.000 0.876 157 A CB 0.269 18.820 19.000 -0.748 0.000 1.133 157 A HN 0.619 nan 8.150 nan 0.000 0.533 158 S N 2.158 117.804 115.700 -0.091 0.000 2.448 158 S HA 0.533 5.003 4.470 -0.000 0.000 0.320 158 S C -0.092 174.516 174.600 0.014 0.000 1.071 158 S CA -0.314 57.876 58.200 -0.016 0.000 1.113 158 S CB 0.366 63.549 63.200 -0.028 0.000 0.972 158 S HN 1.008 nan 8.310 nan 0.000 0.465 159 S N 3.337 119.049 115.700 0.020 0.000 2.501 159 S HA 0.385 4.855 4.470 -0.000 0.000 0.301 159 S C 0.384 174.967 174.600 -0.028 0.000 1.096 159 S CA -0.615 57.578 58.200 -0.011 0.000 1.063 159 S CB 1.320 64.454 63.200 -0.110 0.000 1.042 159 S HN 0.681 nan 8.310 nan 0.000 0.494 160 D N 1.940 122.330 120.400 -0.016 0.000 2.348 160 D HA 0.097 4.737 4.640 -0.000 0.000 0.216 160 D C 0.816 177.101 176.300 -0.025 0.000 0.970 160 D CA 0.955 54.950 54.000 -0.007 0.000 0.889 160 D CB 0.147 40.960 40.800 0.021 0.000 0.912 160 D HN 0.731 nan 8.370 nan 0.000 0.524 161 T N -3.775 110.729 114.554 -0.082 0.000 2.924 161 T HA 0.308 4.658 4.350 -0.000 0.000 0.291 161 T C 0.517 175.157 174.700 -0.100 0.000 1.045 161 T CA -0.894 61.170 62.100 -0.061 0.000 1.015 161 T CB 1.329 70.148 68.868 -0.081 0.000 1.103 161 T HN -0.103 nan 8.240 nan 0.000 0.496 162 F N -0.261 119.561 119.950 -0.213 0.000 2.473 162 F HA 0.226 4.753 4.527 -0.000 0.000 0.294 162 F C 0.956 176.423 175.800 -0.556 0.000 1.103 162 F CA 0.540 58.297 58.000 -0.405 0.000 1.442 162 F CB 0.009 38.714 39.000 -0.492 0.000 1.097 162 F HN 0.653 nan 8.300 nan 0.000 0.547 163 Y N 0.754 121.025 120.300 -0.049 0.000 2.344 163 Y HA 0.171 4.721 4.550 -0.000 0.000 0.261 163 Y C -0.465 175.266 175.900 -0.282 0.000 1.080 163 Y CA 0.420 58.444 58.100 -0.128 0.000 1.151 163 Y CB -2.017 36.451 38.460 0.014 0.000 1.059 163 Y HN -0.213 nan 8.280 nan 0.000 0.490 164 P HA -0.089 nan 4.420 nan 0.000 0.216 164 P C 1.561 178.580 177.300 -0.468 0.000 1.153 164 P CA 2.235 65.193 63.100 -0.236 0.000 0.848 164 P CB -0.237 31.383 31.700 -0.134 0.000 0.787 165 G N -0.134 108.267 108.800 -0.665 0.000 2.498 165 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 165 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 165 G C 1.351 175.810 174.900 -0.735 0.000 1.119 165 G CA 0.315 44.744 45.100 -1.118 0.000 0.766 165 G HN 0.381 nan 8.290 nan 0.000 0.552 166 Q N -0.538 118.810 119.800 -0.754 0.000 2.189 166 Q HA 0.210 4.550 4.340 -0.000 0.000 0.221 166 Q C 0.043 175.682 176.000 -0.603 0.000 0.848 166 Q CA -0.310 54.784 55.803 -1.182 0.000 1.007 166 Q CB 0.411 28.347 28.738 -1.336 0.000 1.116 166 Q HN 0.540 nan 8.270 nan 0.000 0.481 167 E N 1.536 121.523 120.200 -0.355 0.000 2.238 167 E HA -0.250 4.100 4.350 -0.000 0.000 0.219 167 E C -0.802 175.644 176.600 -0.257 0.000 1.275 167 E CA 0.200 56.450 56.400 -0.249 0.000 0.714 167 E CB -0.346 29.363 29.700 0.014 0.000 1.154 167 E HN 0.344 nan 8.360 nan 0.000 0.363 168 R N -0.064 120.269 120.500 -0.278 0.000 2.265 168 R HA 0.156 4.496 4.340 -0.000 0.000 0.314 168 R C 0.359 176.569 176.300 -0.151 0.000 1.053 168 R CA -0.031 56.005 56.100 -0.108 0.000 0.931 168 R CB 0.453 30.733 30.300 -0.035 0.000 1.024 168 R HN 0.208 nan 8.270 nan 0.000 0.457 169 Y N -0.418 119.919 120.300 0.062 0.000 2.462 169 Y HA 0.017 4.567 4.550 -0.000 0.000 0.253 169 Y C 0.865 176.796 175.900 0.052 0.000 1.095 169 Y CA -0.061 58.070 58.100 0.052 0.000 1.283 169 Y CB 0.515 38.995 38.460 0.033 0.000 1.138 169 Y HN 0.502 nan 8.280 nan 0.000 0.522 170 D N 1.598 122.122 120.400 0.208 0.000 2.801 170 D HA 0.059 4.699 4.640 -0.000 0.000 0.232 170 D C 0.031 176.395 176.300 0.107 0.000 1.128 170 D CA 0.239 54.327 54.000 0.145 0.000 1.003 170 D CB -0.317 40.566 40.800 0.140 0.000 1.110 170 D HN 0.256 nan 8.370 nan 0.000 0.477 171 T N -2.717 111.873 114.554 0.060 0.000 2.888 171 T HA 0.161 4.511 4.350 -0.000 0.000 0.288 171 T C 1.049 175.749 174.700 -0.001 0.000 1.063 171 T CA -0.855 61.230 62.100 -0.026 0.000 1.010 171 T CB 0.660 69.493 68.868 -0.057 0.000 1.214 171 T HN 0.075 nan 8.240 nan 0.000 0.533 172 Y N 1.606 121.836 120.300 -0.118 0.000 2.114 172 Y HA -0.169 4.380 4.550 -0.000 0.000 0.282 172 Y C 2.634 178.513 175.900 -0.036 0.000 1.165 172 Y CA 2.750 60.805 58.100 -0.075 0.000 1.148 172 Y CB -0.500 37.904 38.460 -0.093 0.000 0.972 172 Y HN 0.746 nan 8.280 nan 0.000 0.504 173 S N -1.332 114.285 115.700 -0.138 0.000 2.470 173 S HA 0.215 4.685 4.470 -0.000 0.000 0.222 173 S C 1.838 176.388 174.600 -0.083 0.000 1.024 173 S CA 0.504 58.593 58.200 -0.185 0.000 0.931 173 S CB -0.395 62.805 63.200 0.000 0.000 0.791 173 S HN 1.051 nan 8.310 nan 0.000 0.513 174 G N 2.159 110.954 108.800 -0.009 0.000 2.168 174 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.257 174 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.257 174 G C -0.015 174.984 174.900 0.165 0.000 0.997 174 G CA 0.436 45.584 45.100 0.079 0.000 0.708 174 G HN 0.988 nan 8.290 nan 0.000 0.520 175 R N -1.592 118.970 120.500 0.103 0.000 2.803 175 R HA 0.824 5.164 4.340 -0.000 0.000 0.276 175 R C -1.027 175.295 176.300 0.037 0.000 0.978 175 R CA -1.121 55.060 56.100 0.136 0.000 0.939 175 R CB 2.279 32.637 30.300 0.097 0.000 1.179 175 R HN 0.203 nan 8.270 nan 0.000 0.472 176 V N 2.514 122.454 119.914 0.044 0.000 2.444 176 V HA 0.196 4.316 4.120 -0.000 0.000 0.294 176 V C 0.133 176.288 176.094 0.102 0.000 1.022 176 V CA -1.061 61.218 62.300 -0.034 0.000 0.850 176 V CB 1.773 33.444 31.823 -0.253 0.000 0.992 176 V HN 0.682 nan 8.190 nan 0.000 0.426 177 V N 6.496 126.491 119.914 0.134 0.000 2.872 177 V HA -0.078 4.042 4.120 -0.000 0.000 0.302 177 V C 1.981 178.187 176.094 0.187 0.000 1.166 177 V CA 1.161 63.564 62.300 0.171 0.000 1.298 177 V CB 0.602 32.554 31.823 0.215 0.000 0.894 177 V HN 1.011 nan 8.190 nan 0.000 0.509 178 R N 3.914 124.495 120.500 0.134 0.000 2.134 178 R HA -0.280 4.060 4.340 -0.000 0.000 0.248 178 R C 1.975 178.319 176.300 0.075 0.000 1.143 178 R CA 2.805 58.962 56.100 0.097 0.000 0.957 178 R CB -0.674 29.668 30.300 0.070 0.000 0.867 178 R HN 1.009 nan 8.270 nan 0.000 0.441 179 H N -0.975 118.076 119.070 -0.032 0.000 2.400 179 H HA -0.190 4.366 4.556 -0.000 0.000 0.295 179 H C 1.213 176.355 175.328 -0.310 0.000 1.118 179 H CA 2.577 58.504 56.048 -0.203 0.000 1.256 179 H CB -0.215 29.357 29.762 -0.317 0.000 1.365 179 H HN 0.316 nan 8.280 nan 0.000 0.502 180 F N -0.275 119.714 119.950 0.064 0.000 2.721 180 F HA 0.216 4.743 4.527 0.000 0.000 0.301 180 F C 0.870 176.668 175.800 -0.004 0.000 1.096 180 F CA -0.262 57.753 58.000 0.025 0.000 1.308 180 F CB 0.374 39.426 39.000 0.086 0.000 1.086 180 F HN -0.180 nan 8.300 nan 0.000 0.587 181 K N 0.967 121.451 120.400 0.141 0.000 2.419 181 K HA 0.193 4.513 4.320 -0.000 0.000 0.282 181 K C 1.074 177.707 176.600 0.056 0.000 1.056 181 K CA 0.866 57.235 56.287 0.138 0.000 1.035 181 K CB 0.068 32.640 32.500 0.120 0.000 0.921 181 K HN 0.400 nan 8.250 nan 0.000 0.472 182 G N 2.095 110.948 108.800 0.089 0.000 2.148 182 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.254 182 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.254 182 G C 0.884 175.729 174.900 -0.091 0.000 0.981 182 G CA 0.760 45.865 45.100 0.007 0.000 0.670 182 G HN 0.686 nan 8.290 nan 0.000 0.528 183 S N -0.674 114.984 115.700 -0.070 0.000 2.383 183 S HA 0.015 4.485 4.470 -0.000 0.000 0.227 183 S C 2.274 176.669 174.600 -0.341 0.000 1.026 183 S CA 1.648 59.680 58.200 -0.280 0.000 0.981 183 S CB -0.266 62.958 63.200 0.040 0.000 0.818 183 S HN 0.720 nan 8.310 nan 0.000 0.472 184 M N 1.445 121.086 119.600 0.069 0.000 2.159 184 M HA -0.075 4.405 4.480 -0.000 0.000 0.263 184 M C 2.344 178.677 176.300 0.056 0.000 1.063 184 M CA 1.991 57.427 55.300 0.226 0.000 1.110 184 M CB -0.255 32.540 32.600 0.325 0.000 1.374 184 M HN 0.530 nan 8.290 nan 0.000 0.411 185 E N 0.001 120.193 120.200 -0.014 0.000 2.110 185 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 185 E C 1.817 178.361 176.600 -0.093 0.000 0.988 185 E CA 1.287 57.667 56.400 -0.033 0.000 0.804 185 E CB 0.017 29.696 29.700 -0.035 0.000 0.745 185 E HN 0.545 nan 8.360 nan 0.000 0.458 186 E N -0.247 119.808 120.200 -0.243 0.000 2.047 186 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 186 E C 1.848 178.333 176.600 -0.192 0.000 0.987 186 E CA 1.125 57.331 56.400 -0.324 0.000 0.799 186 E CB -0.266 29.085 29.700 -0.581 0.000 0.752 186 E HN 0.501 nan 8.360 nan 0.000 0.449 187 W N 1.491 122.785 121.300 -0.010 0.000 2.363 187 W HA -0.160 4.500 4.660 -0.000 0.000 0.296 187 W C 2.560 179.040 176.519 -0.065 0.000 1.212 187 W CA 0.167 57.481 57.345 -0.052 0.000 1.260 187 W CB -0.245 29.147 29.460 -0.114 0.000 1.131 187 W HN 0.153 nan 8.180 nan 0.000 0.530 188 Q N 0.462 120.348 119.800 0.144 0.000 2.030 188 Q HA -0.230 4.110 4.340 -0.000 0.000 0.204 188 Q C 2.534 178.569 176.000 0.057 0.000 0.986 188 Q CA 1.945 57.790 55.803 0.069 0.000 0.843 188 Q CB -0.667 28.096 28.738 0.041 0.000 0.904 188 Q HN 0.327 nan 8.270 nan 0.000 0.420 189 A N 0.505 123.347 122.820 0.036 0.000 1.978 189 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 189 A C 1.844 179.455 177.584 0.044 0.000 1.170 189 A CA 1.445 53.497 52.037 0.025 0.000 0.636 189 A CB -0.417 18.580 19.000 -0.004 0.000 0.810 189 A HN 0.344 nan 8.150 nan 0.000 0.448 190 M N -1.216 118.431 119.600 0.079 0.000 2.561 190 M HA 0.190 4.670 4.480 -0.000 0.000 0.238 190 M C 1.273 177.623 176.300 0.082 0.000 1.131 190 M CA 0.710 56.067 55.300 0.095 0.000 1.046 190 M CB 0.211 32.910 32.600 0.165 0.000 1.532 190 M HN 0.601 nan 8.290 nan 0.000 0.497 191 G N 0.714 109.557 108.800 0.072 0.000 2.148 191 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.254 191 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.254 191 G C 0.085 175.005 174.900 0.034 0.000 0.981 191 G CA -0.135 44.999 45.100 0.057 0.000 0.670 191 G HN 0.327 nan 8.290 nan 0.000 0.528 192 V N 1.496 121.429 119.914 0.032 0.000 2.617 192 V HA 0.092 4.212 4.120 -0.000 0.000 0.304 192 V C 1.932 177.973 176.094 -0.090 0.000 1.040 192 V CA 1.283 63.556 62.300 -0.045 0.000 1.149 192 V CB 1.038 32.811 31.823 -0.083 0.000 0.914 192 V HN 0.419 nan 8.190 nan 0.000 0.487 193 M N 3.162 122.693 119.600 -0.115 0.000 2.236 193 M HA 0.071 4.551 4.480 -0.000 0.000 0.266 193 M C 0.657 176.846 176.300 -0.185 0.000 1.070 193 M CA 1.127 56.341 55.300 -0.144 0.000 1.137 193 M CB -0.030 32.503 32.600 -0.111 0.000 1.378 193 M HN 0.979 nan 8.290 nan 0.000 0.426 194 N N -1.865 116.702 118.700 -0.222 0.000 3.127 194 N HA 0.133 4.873 4.740 -0.000 0.000 0.239 194 N C -2.024 173.311 175.510 -0.291 0.000 1.407 194 N CA -0.660 52.262 53.050 -0.213 0.000 0.891 194 N CB 1.065 39.486 38.487 -0.111 0.000 1.447 194 N HN -0.116 nan 8.380 nan 0.000 0.507 195 Y N 0.027 120.266 120.300 -0.102 0.000 2.360 195 Y HA 0.494 5.044 4.550 -0.000 0.000 0.337 195 Y C 0.431 176.266 175.900 -0.109 0.000 1.039 195 Y CA -0.037 57.987 58.100 -0.126 0.000 1.109 195 Y CB 1.457 39.822 38.460 -0.157 0.000 1.201 195 Y HN 0.810 nan 8.280 nan 0.000 0.458 196 E N -0.026 120.229 120.200 0.091 0.000 2.408 196 E HA 0.490 4.840 4.350 -0.000 0.000 0.266 196 E C -1.044 175.572 176.600 0.027 0.000 1.025 196 E CA -0.707 55.718 56.400 0.042 0.000 0.881 196 E CB 1.103 30.817 29.700 0.023 0.000 1.660 196 E HN 0.450 nan 8.360 nan 0.000 0.458 197 M N -0.574 119.038 119.600 0.020 0.000 2.300 197 M HA 0.310 4.790 4.480 -0.000 0.000 0.313 197 M C 0.004 176.307 176.300 0.006 0.000 0.988 197 M CA 0.279 55.587 55.300 0.012 0.000 1.012 197 M CB 0.657 33.271 32.600 0.023 0.000 1.586 197 M HN 0.538 nan 8.290 nan 0.000 0.562 198 E N -0.822 119.379 120.200 0.002 0.000 2.500 198 E HA 0.065 4.415 4.350 -0.000 0.000 0.217 198 E C 1.823 178.412 176.600 -0.019 0.000 0.848 198 E CA 0.600 56.996 56.400 -0.006 0.000 1.217 198 E CB 0.338 30.037 29.700 -0.001 0.000 1.217 198 E HN 0.298 nan 8.360 nan 0.000 0.573 199 S N 0.922 116.612 115.700 -0.016 0.000 2.382 199 S HA -0.115 4.355 4.470 -0.000 0.000 0.228 199 S C 2.226 176.810 174.600 -0.027 0.000 1.027 199 S CA 0.972 59.158 58.200 -0.023 0.000 0.991 199 S CB -0.315 62.872 63.200 -0.020 0.000 0.823 199 S HN 0.229 nan 8.310 nan 0.000 0.469 200 A N 2.008 124.817 122.820 -0.019 0.000 1.873 200 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 200 A C 2.490 180.066 177.584 -0.013 0.000 1.193 200 A CA 2.382 54.415 52.037 -0.007 0.000 0.629 200 A CB -1.860 17.143 19.000 0.006 0.000 0.826 200 A HN 0.578 nan 8.150 nan 0.000 0.447 201 T N 0.006 114.545 114.554 -0.025 0.000 2.652 201 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 201 T C 1.882 176.485 174.700 -0.162 0.000 1.039 201 T CA 1.625 63.688 62.100 -0.062 0.000 1.153 201 T CB -0.491 68.353 68.868 -0.041 0.000 0.863 201 T HN 0.361 nan 8.240 nan 0.000 0.428 202 L N 1.060 122.202 121.223 -0.135 0.000 1.970 202 L HA -0.035 4.305 4.340 -0.000 0.000 0.212 202 L C 2.250 179.016 176.870 -0.174 0.000 1.071 202 L CA 1.717 56.447 54.840 -0.183 0.000 0.751 202 L CB -0.758 41.233 42.059 -0.113 0.000 0.889 202 L HN 0.250 nan 8.230 nan 0.000 0.432 203 L N -1.230 119.940 121.223 -0.087 0.000 2.017 203 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 203 L C 2.430 179.283 176.870 -0.030 0.000 1.073 203 L CA 1.894 56.711 54.840 -0.038 0.000 0.745 203 L CB -1.440 40.621 42.059 0.004 0.000 0.894 203 L HN 0.311 nan 8.230 nan 0.000 0.432 204 T N 0.815 115.352 114.554 -0.028 0.000 2.684 204 T HA -0.249 4.101 4.350 -0.000 0.000 0.267 204 T C 1.857 176.447 174.700 -0.183 0.000 1.036 204 T CA 2.151 64.248 62.100 -0.005 0.000 1.148 204 T CB -0.300 68.588 68.868 0.033 0.000 0.863 204 T HN 0.471 nan 8.240 nan 0.000 0.436 205 M N -0.028 119.327 119.600 -0.408 0.000 2.229 205 M HA 0.003 4.483 4.480 -0.000 0.000 0.264 205 M C 2.260 178.301 176.300 -0.432 0.000 1.063 205 M CA 1.464 56.309 55.300 -0.759 0.000 1.114 205 M CB -0.958 30.688 32.600 -1.591 0.000 1.387 205 M HN 0.176 nan 8.290 nan 0.000 0.420 206 C N 1.274 120.399 119.300 -0.291 0.000 2.486 206 C HA 0.193 4.653 4.460 -0.000 0.000 0.279 206 C C 3.282 178.250 174.990 -0.037 0.000 1.302 206 C CA 0.945 59.871 59.018 -0.153 0.000 1.720 206 C CB -1.037 26.638 27.740 -0.108 0.000 2.030 206 C HN 0.765 nan 8.230 nan 0.000 0.490 207 A N 0.995 123.825 122.820 0.017 0.000 1.972 207 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 207 A C 2.159 179.827 177.584 0.140 0.000 1.169 207 A CA 2.207 54.334 52.037 0.149 0.000 0.635 207 A CB -0.620 18.571 19.000 0.318 0.000 0.810 207 A HN 0.707 nan 8.150 nan 0.000 0.446 208 S N -1.871 113.785 115.700 -0.075 0.000 2.575 208 S HA 0.163 4.633 4.470 -0.000 0.000 0.215 208 S C 0.888 175.438 174.600 -0.084 0.000 0.966 208 S CA 0.264 58.329 58.200 -0.225 0.000 0.911 208 S CB 0.053 62.909 63.200 -0.574 0.000 0.780 208 S HN 0.627 nan 8.310 nan 0.000 0.514 209 Q N 0.422 120.201 119.800 -0.035 0.000 2.084 209 Q HA 0.341 4.681 4.340 -0.000 0.000 0.230 209 Q C 0.552 176.570 176.000 0.029 0.000 0.806 209 Q CA -0.044 55.758 55.803 -0.001 0.000 1.083 209 Q CB 0.965 29.697 28.738 -0.011 0.000 1.208 209 Q HN 0.610 nan 8.270 nan 0.000 0.462 210 G N 1.668 110.495 108.800 0.045 0.000 2.305 210 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.287 210 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.287 210 G C -0.183 174.761 174.900 0.073 0.000 1.036 210 G CA 0.386 45.523 45.100 0.061 0.000 0.887 210 G HN 0.288 nan 8.290 nan 0.000 0.505 211 L N -0.406 120.865 121.223 0.079 0.000 2.322 211 L HA 0.548 4.888 4.340 -0.000 0.000 0.281 211 L C 0.948 177.902 176.870 0.139 0.000 1.014 211 L CA -1.108 53.812 54.840 0.134 0.000 0.815 211 L CB 1.490 43.658 42.059 0.182 0.000 1.247 211 L HN 0.083 nan 8.230 nan 0.000 0.421 212 R N 2.400 122.989 120.500 0.149 0.000 2.347 212 R HA 0.637 4.977 4.340 -0.000 0.000 0.304 212 R C -0.423 175.977 176.300 0.167 0.000 1.072 212 R CA -0.281 55.894 56.100 0.124 0.000 0.980 212 R CB 0.985 31.336 30.300 0.084 0.000 0.986 212 R HN 0.682 nan 8.270 nan 0.000 0.448 213 A N 1.771 124.664 122.820 0.122 0.000 2.414 213 A HA 0.794 5.114 4.320 -0.000 0.000 0.306 213 A C -0.501 177.125 177.584 0.069 0.000 1.054 213 A CA -0.622 51.485 52.037 0.118 0.000 0.724 213 A CB 2.153 21.194 19.000 0.069 0.000 1.267 213 A HN 0.750 nan 8.150 nan 0.000 0.418 214 G N -0.264 108.573 108.800 0.062 0.000 2.574 214 G HA2 0.683 4.643 3.960 -0.000 0.000 0.299 214 G HA3 0.683 4.643 3.960 -0.000 0.000 0.299 214 G C -1.176 173.739 174.900 0.024 0.000 1.298 214 G CA -0.553 44.564 45.100 0.028 0.000 0.952 214 G HN 1.174 nan 8.290 nan 0.000 0.477 215 M N 1.633 121.237 119.600 0.007 0.000 2.224 215 M HA 0.705 5.185 4.480 -0.000 0.000 0.281 215 M C -1.938 174.358 176.300 -0.006 0.000 1.025 215 M CA -0.793 54.510 55.300 0.004 0.000 0.954 215 M CB 1.891 34.491 32.600 -0.000 0.000 1.639 215 M HN 0.769 nan 8.290 nan 0.000 0.461 216 V N 3.995 123.906 119.914 -0.005 0.000 2.971 216 V HA 1.056 5.176 4.120 -0.000 0.000 0.309 216 V C -1.697 174.392 176.094 -0.008 0.000 1.130 216 V CA 0.242 62.535 62.300 -0.013 0.000 0.964 216 V CB 2.060 33.870 31.823 -0.022 0.000 1.029 216 V HN 1.291 nan 8.190 nan 0.000 0.427 217 A N 3.473 126.286 122.820 -0.010 0.000 2.606 217 A HA 0.918 5.238 4.320 -0.000 0.000 0.293 217 A C -0.307 177.275 177.584 -0.004 0.000 1.082 217 A CA -0.152 51.883 52.037 -0.003 0.000 0.685 217 A CB 1.811 20.812 19.000 0.001 0.000 1.284 217 A HN 1.650 nan 8.150 nan 0.000 0.408 218 G N -0.111 108.692 108.800 0.006 0.000 2.348 218 G HA2 0.534 4.494 3.960 -0.000 0.000 0.312 218 G HA3 0.534 4.494 3.960 -0.000 0.000 0.312 218 G C -0.543 174.368 174.900 0.019 0.000 1.126 218 G CA -0.367 44.742 45.100 0.014 0.000 0.865 218 G HN 0.945 nan 8.290 nan 0.000 0.474 219 V N 3.299 123.225 119.914 0.021 0.000 2.455 219 V HA 0.147 4.267 4.120 -0.000 0.000 0.273 219 V C 1.237 177.347 176.094 0.025 0.000 1.045 219 V CA 0.033 62.343 62.300 0.017 0.000 0.976 219 V CB 0.825 32.654 31.823 0.009 0.000 0.993 219 V HN 0.774 nan 8.190 nan 0.000 0.475 220 I N 3.188 123.774 120.570 0.026 0.000 4.154 220 I HA 0.581 4.751 4.170 -0.000 0.000 0.334 220 I C 0.069 176.205 176.117 0.030 0.000 1.371 220 I CA 0.146 61.464 61.300 0.031 0.000 1.110 220 I CB 1.185 39.206 38.000 0.035 0.000 1.085 220 I HN 0.412 nan 8.210 nan 0.000 0.398 221 V N 1.405 121.333 119.914 0.024 0.000 3.023 221 V HA 0.407 4.527 4.120 -0.000 0.000 0.294 221 V C -1.814 174.284 176.094 0.007 0.000 1.324 221 V CA -0.539 61.774 62.300 0.021 0.000 0.979 221 V CB 2.236 34.078 31.823 0.033 0.000 1.093 221 V HN 0.357 nan 8.190 nan 0.000 0.434 222 N N 5.314 124.016 118.700 0.003 0.000 2.425 222 N HA 0.373 5.113 4.740 -0.000 0.000 0.268 222 N C 0.640 176.153 175.510 0.005 0.000 0.991 222 N CA -0.593 52.451 53.050 -0.010 0.000 0.931 222 N CB 1.633 40.108 38.487 -0.020 0.000 1.130 222 N HN 0.624 nan 8.380 nan 0.000 0.493 223 R N 1.036 121.543 120.500 0.011 0.000 2.280 223 R HA -0.036 4.304 4.340 -0.000 0.000 0.207 223 R C 1.363 177.685 176.300 0.037 0.000 1.043 223 R CA 0.824 56.944 56.100 0.034 0.000 1.006 223 R CB -0.610 29.733 30.300 0.071 0.000 0.885 223 R HN 0.669 nan 8.270 nan 0.000 0.467 224 T N -2.488 112.079 114.554 0.021 0.000 3.160 224 T HA -0.001 4.349 4.350 -0.000 0.000 0.257 224 T C 1.439 176.152 174.700 0.022 0.000 1.147 224 T CA 0.630 62.743 62.100 0.022 0.000 1.064 224 T CB 0.183 69.057 68.868 0.010 0.000 0.949 224 T HN 0.298 nan 8.240 nan 0.000 0.526 225 Q N -0.206 119.608 119.800 0.022 0.000 2.620 225 Q HA 0.313 4.653 4.340 -0.000 0.000 0.232 225 Q C 0.396 176.413 176.000 0.029 0.000 0.836 225 Q CA 0.050 55.867 55.803 0.022 0.000 0.938 225 Q CB 0.665 29.414 28.738 0.018 0.000 1.242 225 Q HN 0.467 nan 8.270 nan 0.000 0.624 226 Q N -0.285 119.535 119.800 0.032 0.000 2.484 226 Q HA 0.288 4.628 4.340 -0.000 0.000 0.285 226 Q C -0.043 175.982 176.000 0.043 0.000 1.097 226 Q CA -0.312 55.515 55.803 0.040 0.000 0.802 226 Q CB 2.315 31.077 28.738 0.040 0.000 1.444 226 Q HN 0.058 nan 8.270 nan 0.000 0.429 227 E N 0.085 120.318 120.200 0.055 0.000 2.127 227 E HA 0.082 4.432 4.350 -0.000 0.000 0.191 227 E C 0.023 176.657 176.600 0.056 0.000 0.964 227 E CA 0.584 57.013 56.400 0.047 0.000 0.832 227 E CB 0.623 30.372 29.700 0.081 0.000 0.790 227 E HN 0.331 nan 8.360 nan 0.000 0.465 228 I N 2.319 122.945 120.570 0.095 0.000 2.404 228 I HA 0.284 4.454 4.170 -0.000 0.000 0.293 228 I C -2.318 173.852 176.117 0.089 0.000 0.992 228 I CA -3.062 58.314 61.300 0.127 0.000 1.149 228 I CB 0.871 38.961 38.000 0.150 0.000 1.315 228 I HN -0.189 nan 8.210 nan 0.000 0.446 229 P HA 0.103 nan 4.420 nan 0.000 0.269 229 P C -0.669 176.661 177.300 0.049 0.000 1.217 229 P CA -0.186 62.951 63.100 0.062 0.000 0.783 229 P CB 0.437 32.176 31.700 0.064 0.000 0.898 230 N N 0.576 119.299 118.700 0.037 0.000 2.498 230 N HA 0.219 4.959 4.740 -0.000 0.000 0.287 230 N C 0.967 176.490 175.510 0.023 0.000 1.097 230 N CA -0.379 52.688 53.050 0.029 0.000 0.973 230 N CB 1.085 39.587 38.487 0.025 0.000 1.153 230 N HN 0.348 nan 8.380 nan 0.000 0.472 231 A N 1.338 124.169 122.820 0.018 0.000 2.067 231 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 231 A C 1.897 179.486 177.584 0.009 0.000 1.158 231 A CA 1.120 53.164 52.037 0.011 0.000 0.661 231 A CB -0.460 18.544 19.000 0.007 0.000 0.801 231 A HN 0.848 nan 8.150 nan 0.000 0.452 232 E N -0.650 119.556 120.200 0.010 0.000 2.058 232 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 232 E C 1.447 178.050 176.600 0.006 0.000 0.997 232 E CA 1.808 58.212 56.400 0.007 0.000 0.801 232 E CB -0.580 29.124 29.700 0.008 0.000 0.746 232 E HN 0.357 nan 8.360 nan 0.000 0.450 233 T N -1.014 113.546 114.554 0.010 0.000 3.174 233 T HA 0.284 4.634 4.350 -0.000 0.000 0.269 233 T C 1.375 176.083 174.700 0.013 0.000 1.017 233 T CA -0.321 61.784 62.100 0.010 0.000 0.899 233 T CB -0.183 68.692 68.868 0.013 0.000 1.077 233 T HN 0.120 nan 8.240 nan 0.000 0.552 234 M N 0.248 119.855 119.600 0.012 0.000 2.159 234 M HA -0.004 4.476 4.480 -0.000 0.000 0.263 234 M C 2.133 178.439 176.300 0.010 0.000 1.063 234 M CA 1.701 57.010 55.300 0.014 0.000 1.110 234 M CB 0.001 32.608 32.600 0.011 0.000 1.374 234 M HN 0.175 nan 8.290 nan 0.000 0.411 235 K N -0.715 119.686 120.400 0.003 0.000 2.186 235 K HA -0.092 4.228 4.320 -0.000 0.000 0.202 235 K C 1.963 178.561 176.600 -0.003 0.000 1.052 235 K CA 0.671 56.956 56.287 -0.003 0.000 0.965 235 K CB -0.026 32.468 32.500 -0.011 0.000 0.746 235 K HN 0.362 nan 8.250 nan 0.000 0.457 236 Q N 0.186 119.984 119.800 -0.003 0.000 2.224 236 Q HA -0.099 4.241 4.340 -0.000 0.000 0.203 236 Q C 1.253 177.258 176.000 0.007 0.000 0.970 236 Q CA 1.279 57.074 55.803 -0.013 0.000 0.865 236 Q CB 0.264 28.992 28.738 -0.017 0.000 0.922 236 Q HN 0.253 nan 8.270 nan 0.000 0.445 237 T N 0.025 114.601 114.554 0.037 0.000 2.937 237 T HA -0.088 4.262 4.350 -0.000 0.000 0.260 237 T C 1.452 176.202 174.700 0.083 0.000 1.051 237 T CA 0.789 62.938 62.100 0.082 0.000 1.141 237 T CB -0.008 68.898 68.868 0.064 0.000 0.879 237 T HN 0.364 nan 8.240 nan 0.000 0.459 238 E N 1.195 121.421 120.200 0.043 0.000 2.049 238 E HA -0.163 4.187 4.350 -0.000 0.000 0.198 238 E C 2.236 178.858 176.600 0.037 0.000 1.007 238 E CA 1.331 57.749 56.400 0.029 0.000 0.809 238 E CB -0.123 29.581 29.700 0.007 0.000 0.749 238 E HN 0.264 nan 8.360 nan 0.000 0.450 239 S N -0.528 115.188 115.700 0.027 0.000 2.419 239 S HA -0.175 4.295 4.470 -0.000 0.000 0.235 239 S C 1.591 176.232 174.600 0.069 0.000 1.019 239 S CA 0.872 59.083 58.200 0.018 0.000 0.982 239 S CB -0.350 62.840 63.200 -0.017 0.000 0.789 239 S HN 0.364 nan 8.310 nan 0.000 0.490 240 H N 1.444 120.505 119.070 -0.014 0.000 2.307 240 H HA 0.179 4.735 4.556 -0.000 0.000 0.303 240 H C 2.283 177.604 175.328 -0.013 0.000 1.073 240 H CA 1.521 57.561 56.048 -0.012 0.000 1.338 240 H CB -0.732 29.026 29.762 -0.008 0.000 1.389 240 H HN 0.350 nan 8.280 nan 0.000 0.503 241 A N 0.025 122.903 122.820 0.098 0.000 1.969 241 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 241 A C 2.839 180.432 177.584 0.014 0.000 1.169 241 A CA 1.317 53.359 52.037 0.008 0.000 0.635 241 A CB -0.805 18.195 19.000 -0.000 0.000 0.810 241 A HN 0.266 nan 8.150 nan 0.000 0.445 242 V N 0.097 120.026 119.914 0.026 0.000 2.255 242 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 242 V C 2.512 178.612 176.094 0.011 0.000 1.051 242 V CA 2.522 64.827 62.300 0.009 0.000 1.018 242 V CB -0.656 31.166 31.823 -0.002 0.000 0.641 242 V HN 0.616 nan 8.190 nan 0.000 0.445 243 K N -0.410 120.009 120.400 0.032 0.000 2.074 243 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 243 K C 1.860 178.471 176.600 0.019 0.000 1.048 243 K CA 1.907 58.214 56.287 0.032 0.000 0.926 243 K CB -0.349 32.192 32.500 0.068 0.000 0.713 243 K HN 0.433 nan 8.250 nan 0.000 0.444 244 I N -0.652 119.925 120.570 0.012 0.000 2.252 244 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 244 I C 2.129 178.236 176.117 -0.017 0.000 1.102 244 I CA 0.741 62.033 61.300 -0.014 0.000 1.385 244 I CB -0.177 37.795 38.000 -0.046 0.000 1.064 244 I HN 0.010 nan 8.210 nan 0.000 0.414 245 V N 0.125 120.032 119.914 -0.012 0.000 2.515 245 V HA -0.189 3.931 4.120 -0.000 0.000 0.250 245 V C 2.332 178.420 176.094 -0.010 0.000 1.058 245 V CA 1.571 63.864 62.300 -0.012 0.000 1.064 245 V CB 0.160 31.980 31.823 -0.006 0.000 0.675 245 V HN 0.219 nan 8.190 nan 0.000 0.461 246 V N 0.001 119.910 119.914 -0.008 0.000 2.358 246 V HA -0.186 3.934 4.120 -0.000 0.000 0.246 246 V C 2.493 178.581 176.094 -0.010 0.000 1.047 246 V CA 2.171 64.466 62.300 -0.009 0.000 1.035 246 V CB -0.592 31.227 31.823 -0.008 0.000 0.658 246 V HN 0.658 nan 8.190 nan 0.000 0.452 247 E N 1.027 121.222 120.200 -0.010 0.000 2.077 247 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 247 E C 2.124 178.714 176.600 -0.018 0.000 0.989 247 E CA 1.691 58.084 56.400 -0.012 0.000 0.800 247 E CB -0.500 29.194 29.700 -0.010 0.000 0.746 247 E HN 0.486 nan 8.360 nan 0.000 0.452 248 A N 0.852 123.659 122.820 -0.022 0.000 1.902 248 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 248 A C 2.459 180.028 177.584 -0.025 0.000 1.181 248 A CA 2.159 54.179 52.037 -0.028 0.000 0.623 248 A CB -1.074 17.907 19.000 -0.031 0.000 0.818 248 A HN 0.397 nan 8.150 nan 0.000 0.443 249 A N -0.416 122.393 122.820 -0.020 0.000 1.902 249 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 249 A C 2.214 179.787 177.584 -0.019 0.000 1.181 249 A CA 1.727 53.752 52.037 -0.020 0.000 0.623 249 A CB -0.507 18.482 19.000 -0.018 0.000 0.818 249 A HN 0.528 nan 8.150 nan 0.000 0.443 250 R N -0.837 119.654 120.500 -0.016 0.000 2.096 250 R HA -0.155 4.185 4.340 -0.000 0.000 0.240 250 R C 2.403 178.694 176.300 -0.015 0.000 1.139 250 R CA 2.006 58.098 56.100 -0.013 0.000 0.952 250 R CB -0.242 30.052 30.300 -0.011 0.000 0.854 250 R HN 0.501 nan 8.270 nan 0.000 0.436 251 R N -0.206 120.283 120.500 -0.018 0.000 2.189 251 R HA -0.033 4.307 4.340 -0.000 0.000 0.223 251 R C 1.615 177.903 176.300 -0.020 0.000 1.092 251 R CA 0.806 56.894 56.100 -0.020 0.000 0.989 251 R CB 0.072 30.355 30.300 -0.027 0.000 0.876 251 R HN 0.223 nan 8.270 nan 0.000 0.457 252 L N 0.272 121.483 121.223 -0.021 0.000 2.607 252 L HA 0.164 4.504 4.340 -0.000 0.000 0.228 252 L C 0.423 177.283 176.870 -0.018 0.000 1.123 252 L CA -0.220 54.608 54.840 -0.019 0.000 0.890 252 L CB 0.137 42.182 42.059 -0.023 0.000 1.103 252 L HN 0.041 nan 8.230 nan 0.000 0.468 253 L N 0.000 121.213 121.223 -0.017 0.000 2.949 253 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 253 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 253 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502