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 1a04_1_A DATA FIRST_RESID 5 DATA SEQUENCE EPATILLIDD HPMLRTGVKQ LISMAPDITV VGEASNGEQG IELAESLDPD DATA SEQUENCE LILLDLNMPG MNGLETLDKL REKSLSGRIV VFSVSNHEED VVTALKRGAD DATA SEQUENCE GYLLKDMEPE DLLKALHQAA AGEMVLSEAL TPVLAASLXX XXXXXERDVN DATA SEQUENCE QLTPRERDIL KLIAQGLPNK MIARRLDITE STVKVHVKHM LKKMKLKSRV DATA SEQUENCE EAAVWVHQER IF 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.600 176.600 -0.000 0.000 1.382 5 E CA 0.000 56.401 56.400 0.001 0.000 0.976 5 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 6 P HA 0.282 nan 4.420 nan 0.000 0.277 6 P C -0.254 177.037 177.300 -0.015 0.000 1.240 6 P CA -0.394 62.705 63.100 -0.002 0.000 0.798 6 P CB 1.093 32.796 31.700 0.005 0.000 0.979 7 A N 2.361 125.162 122.820 -0.031 0.000 2.498 7 A HA 0.370 4.691 4.320 0.001 0.000 0.239 7 A C 0.814 178.378 177.584 -0.033 0.000 1.068 7 A CA 0.067 52.078 52.037 -0.044 0.000 0.766 7 A CB -0.670 18.281 19.000 -0.081 0.000 1.003 7 A HN 0.657 nan 8.150 nan 0.000 0.497 8 T N 0.387 114.924 114.554 -0.029 0.000 2.845 8 T HA 0.654 5.005 4.350 0.001 0.000 0.288 8 T C -0.246 174.442 174.700 -0.021 0.000 0.980 8 T CA -0.331 61.757 62.100 -0.021 0.000 1.071 8 T CB 0.332 69.190 68.868 -0.018 0.000 0.941 8 T HN 0.393 nan 8.240 nan 0.000 0.487 9 I N 3.100 123.663 120.570 -0.012 0.000 2.498 9 I HA 0.432 4.603 4.170 0.001 0.000 0.290 9 I C -0.981 175.137 176.117 0.001 0.000 1.032 9 I CA -1.305 59.991 61.300 -0.007 0.000 1.073 9 I CB 2.078 40.078 38.000 -0.000 0.000 1.251 9 I HN 0.520 nan 8.210 nan 0.000 0.426 10 L N 7.611 128.836 121.223 0.003 0.000 2.313 10 L HA 0.589 4.930 4.340 0.001 0.000 0.283 10 L C -1.307 175.576 176.870 0.022 0.000 1.013 10 L CA -0.163 54.682 54.840 0.009 0.000 0.816 10 L CB 1.305 43.366 42.059 0.003 0.000 1.236 10 L HN 0.457 nan 8.230 nan 0.000 0.419 11 L N 6.804 128.044 121.223 0.028 0.000 2.287 11 L HA 0.511 4.852 4.340 0.001 0.000 0.287 11 L C -0.647 176.246 176.870 0.039 0.000 1.022 11 L CA -0.335 54.531 54.840 0.045 0.000 0.814 11 L CB 1.306 43.387 42.059 0.038 0.000 1.217 11 L HN 0.578 nan 8.230 nan 0.000 0.420 12 I N 4.435 125.036 120.570 0.052 0.000 2.437 12 I HA 0.360 4.531 4.170 0.001 0.000 0.279 12 I C -0.791 175.361 176.117 0.058 0.000 1.028 12 I CA -0.254 61.072 61.300 0.044 0.000 1.142 12 I CB 1.115 39.137 38.000 0.037 0.000 1.266 12 I HN 0.671 nan 8.210 nan 0.000 0.461 13 D N 3.948 124.375 120.400 0.044 0.000 2.671 13 D HA 0.194 4.835 4.640 0.001 0.000 0.273 13 D C -1.337 174.988 176.300 0.041 0.000 1.264 13 D CA -0.424 53.605 54.000 0.048 0.000 0.788 13 D CB 2.697 43.516 40.800 0.031 0.000 1.324 13 D HN 0.221 nan 8.370 nan 0.000 0.424 14 D N -0.344 120.091 120.400 0.057 0.000 2.879 14 D HA 0.160 4.801 4.640 0.001 0.000 0.351 14 D C -1.509 174.842 176.300 0.086 0.000 1.239 14 D CA -0.116 53.912 54.000 0.047 0.000 0.771 14 D CB -0.552 40.262 40.800 0.023 0.000 1.176 14 D HN 0.509 nan 8.370 nan 0.000 0.496 15 H N 0.305 119.347 119.070 -0.047 0.000 2.699 15 H HA 0.259 4.816 4.556 0.001 0.000 0.256 15 H C -2.037 173.246 175.328 -0.074 0.000 1.376 15 H CA -1.802 54.207 56.048 -0.065 0.000 1.549 15 H CB 1.535 31.241 29.762 -0.093 0.000 1.686 15 H HN -0.057 nan 8.280 nan 0.000 0.550 16 P HA -0.263 nan 4.420 nan 0.000 0.217 16 P C 1.616 178.907 177.300 -0.016 0.000 1.158 16 P CA 1.231 64.354 63.100 0.038 0.000 0.887 16 P CB 0.192 31.916 31.700 0.039 0.000 0.792 17 M N -1.522 118.090 119.600 0.021 0.000 2.229 17 M HA -0.077 4.404 4.480 0.001 0.000 0.264 17 M C 1.773 177.930 176.300 -0.238 0.000 1.063 17 M CA 1.547 56.807 55.300 -0.067 0.000 1.114 17 M CB -1.236 31.370 32.600 0.010 0.000 1.387 17 M HN -0.147 nan 8.290 nan 0.000 0.420 18 L N -0.210 120.708 121.223 -0.509 0.000 2.044 18 L HA -0.075 4.266 4.340 0.001 0.000 0.205 18 L C 2.462 179.106 176.870 -0.378 0.000 1.075 18 L CA 1.880 56.340 54.840 -0.634 0.000 0.747 18 L CB -0.801 40.639 42.059 -1.032 0.000 0.903 18 L HN 0.384 nan 8.230 nan 0.000 0.435 19 R N -1.128 119.217 120.500 -0.258 0.000 2.091 19 R HA -0.177 4.164 4.340 0.001 0.000 0.238 19 R C 1.995 178.233 176.300 -0.102 0.000 1.136 19 R CA 2.101 58.117 56.100 -0.140 0.000 0.959 19 R CB -0.478 29.777 30.300 -0.076 0.000 0.856 19 R HN 0.447 nan 8.270 nan 0.000 0.437 20 T N -0.518 113.977 114.554 -0.098 0.000 2.652 20 T HA -0.116 4.235 4.350 0.001 0.000 0.267 20 T C 1.714 176.374 174.700 -0.067 0.000 1.039 20 T CA 1.512 63.571 62.100 -0.067 0.000 1.153 20 T CB -0.636 68.198 68.868 -0.057 0.000 0.863 20 T HN 0.601 nan 8.240 nan 0.000 0.428 21 G N 0.725 109.468 108.800 -0.096 0.000 2.422 21 G HA2 -0.147 3.814 3.960 0.001 0.000 0.218 21 G HA3 -0.147 3.814 3.960 0.001 0.000 0.218 21 G C 1.724 176.589 174.900 -0.057 0.000 1.146 21 G CA 0.747 45.800 45.100 -0.078 0.000 0.769 21 G HN 0.424 nan 8.290 nan 0.000 0.547 22 V N 0.658 120.526 119.914 -0.077 0.000 2.307 22 V HA -0.143 3.978 4.120 0.001 0.000 0.245 22 V C 2.773 178.867 176.094 -0.000 0.000 1.045 22 V CA 2.159 64.447 62.300 -0.020 0.000 1.024 22 V CB -0.362 31.450 31.823 -0.019 0.000 0.651 22 V HN 0.342 nan 8.190 nan 0.000 0.449 23 K N -0.808 119.582 120.400 -0.016 0.000 2.211 23 K HA -0.163 4.157 4.320 0.001 0.000 0.203 23 K C 2.321 178.919 176.600 -0.003 0.000 1.050 23 K CA 0.862 57.146 56.287 -0.005 0.000 0.945 23 K CB -0.144 32.349 32.500 -0.012 0.000 0.732 23 K HN 0.326 nan 8.250 nan 0.000 0.451 24 Q N 0.860 120.654 119.800 -0.010 0.000 2.046 24 Q HA -0.049 4.292 4.340 0.001 0.000 0.200 24 Q C 2.145 178.147 176.000 0.003 0.000 0.975 24 Q CA 1.275 57.075 55.803 -0.006 0.000 0.836 24 Q CB -0.111 28.619 28.738 -0.014 0.000 0.896 24 Q HN 0.343 nan 8.270 nan 0.000 0.428 25 L N -0.107 121.120 121.223 0.007 0.000 2.056 25 L HA -0.147 4.194 4.340 0.001 0.000 0.207 25 L C 2.396 179.283 176.870 0.029 0.000 1.078 25 L CA 0.792 55.643 54.840 0.019 0.000 0.749 25 L CB -0.390 41.686 42.059 0.028 0.000 0.901 25 L HN 0.182 nan 8.230 nan 0.000 0.433 26 I N -0.166 120.423 120.570 0.031 0.000 2.361 26 I HA -0.258 3.912 4.170 0.001 0.000 0.251 26 I C 2.517 178.651 176.117 0.029 0.000 1.133 26 I CA 1.466 62.787 61.300 0.035 0.000 1.413 26 I CB -0.208 37.810 38.000 0.030 0.000 1.073 26 I HN 0.334 nan 8.210 nan 0.000 0.424 27 S N 0.011 115.722 115.700 0.019 0.000 2.603 27 S HA 0.008 4.479 4.470 0.001 0.000 0.229 27 S C 1.488 176.097 174.600 0.015 0.000 0.972 27 S CA 0.492 58.701 58.200 0.014 0.000 0.935 27 S CB -0.240 62.964 63.200 0.008 0.000 0.769 27 S HN 0.439 nan 8.310 nan 0.000 0.536 28 M N 1.018 120.630 119.600 0.019 0.000 2.346 28 M HA 0.423 4.904 4.480 0.001 0.000 0.280 28 M C 0.276 176.590 176.300 0.023 0.000 1.075 28 M CA -0.070 55.240 55.300 0.016 0.000 0.989 28 M CB 0.979 33.586 32.600 0.010 0.000 1.447 28 M HN 0.347 nan 8.290 nan 0.000 0.511 29 A N 0.562 123.407 122.820 0.040 0.000 2.431 29 A HA 0.570 4.891 4.320 0.001 0.000 0.318 29 A C -2.136 175.488 177.584 0.066 0.000 1.330 29 A CA -1.298 50.780 52.037 0.067 0.000 0.804 29 A CB 0.242 19.318 19.000 0.126 0.000 1.135 29 A HN 0.071 nan 8.150 nan 0.000 0.483 30 P HA -0.189 nan 4.420 nan 0.000 0.218 30 P C 0.556 177.885 177.300 0.048 0.000 1.146 30 P CA 1.685 64.809 63.100 0.039 0.000 0.813 30 P CB 0.201 31.919 31.700 0.030 0.000 0.778 31 D N -0.931 119.517 120.400 0.079 0.000 2.328 31 D HA 0.029 4.670 4.640 0.001 0.000 0.221 31 D C 0.759 177.076 176.300 0.029 0.000 1.072 31 D CA -0.064 53.977 54.000 0.069 0.000 0.850 31 D CB -0.693 40.174 40.800 0.112 0.000 0.922 31 D HN 0.277 nan 8.370 nan 0.000 0.516 32 I N -4.369 116.221 120.570 0.034 0.000 2.730 32 I HA 0.750 4.920 4.170 0.001 0.000 0.298 32 I C -1.095 175.029 176.117 0.010 0.000 1.089 32 I CA -0.796 60.502 61.300 -0.003 0.000 1.041 32 I CB 2.791 40.781 38.000 -0.017 0.000 1.235 32 I HN -0.232 nan 8.210 nan 0.000 0.423 33 T N 3.361 117.915 114.554 -0.000 0.000 2.932 33 T HA 0.438 4.789 4.350 0.001 0.000 0.318 33 T C -1.227 173.474 174.700 0.002 0.000 1.265 33 T CA -0.328 61.775 62.100 0.005 0.000 1.036 33 T CB 1.972 70.843 68.868 0.004 0.000 1.209 33 T HN 0.506 nan 8.240 nan 0.000 0.484 34 V N 5.157 125.075 119.914 0.006 0.000 2.455 34 V HA 0.218 4.338 4.120 0.001 0.000 0.273 34 V C 1.508 177.603 176.094 0.003 0.000 1.045 34 V CA 0.235 62.539 62.300 0.006 0.000 0.976 34 V CB 1.112 32.940 31.823 0.009 0.000 0.993 34 V HN 0.808 nan 8.190 nan 0.000 0.475 35 V N 1.977 121.892 119.914 0.001 0.000 3.643 35 V HA 0.723 4.844 4.120 0.001 0.000 0.280 35 V C 0.663 176.757 176.094 -0.000 0.000 1.351 35 V CA 0.703 63.002 62.300 -0.001 0.000 1.073 35 V CB 0.044 31.864 31.823 -0.005 0.000 0.863 35 V HN 0.903 nan 8.190 nan 0.000 0.436 36 G N -0.488 108.314 108.800 0.002 0.000 2.601 36 G HA2 0.667 4.628 3.960 0.001 0.000 0.291 36 G HA3 0.667 4.628 3.960 0.001 0.000 0.291 36 G C -1.918 172.986 174.900 0.007 0.000 1.456 36 G CA -0.569 44.533 45.100 0.003 0.000 0.804 36 G HN 0.224 nan 8.290 nan 0.000 0.499 37 E N -0.971 119.233 120.200 0.007 0.000 2.304 37 E HA 0.609 4.960 4.350 0.001 0.000 0.277 37 E C -0.766 175.840 176.600 0.009 0.000 0.898 37 E CA -0.817 55.589 56.400 0.009 0.000 0.764 37 E CB 2.477 32.180 29.700 0.006 0.000 1.216 37 E HN 0.901 nan 8.360 nan 0.000 0.419 38 A N 1.273 124.100 122.820 0.012 0.000 2.422 38 A HA 0.540 4.861 4.320 0.001 0.000 0.302 38 A C -0.056 177.537 177.584 0.015 0.000 1.041 38 A CA -0.640 51.404 52.037 0.012 0.000 0.708 38 A CB 1.796 20.803 19.000 0.012 0.000 1.257 38 A HN 0.479 nan 8.150 nan 0.000 0.414 39 S N 0.478 116.186 115.700 0.013 0.000 2.556 39 S HA 0.113 4.584 4.470 0.001 0.000 0.216 39 S C 0.301 174.910 174.600 0.016 0.000 0.970 39 S CA 0.476 58.685 58.200 0.015 0.000 0.912 39 S CB -0.521 62.685 63.200 0.011 0.000 0.790 39 S HN 0.912 nan 8.310 nan 0.000 0.504 40 N N -1.779 116.930 118.700 0.015 0.000 2.591 40 N HA 0.482 5.223 4.740 0.001 0.000 0.263 40 N C 0.768 176.287 175.510 0.015 0.000 1.308 40 N CA -0.525 52.533 53.050 0.014 0.000 0.837 40 N CB 0.419 38.912 38.487 0.010 0.000 1.548 40 N HN -0.151 nan 8.380 nan 0.000 0.493 41 G N 0.042 108.852 108.800 0.016 0.000 2.442 41 G HA2 -0.272 3.689 3.960 0.001 0.000 0.219 41 G HA3 -0.272 3.689 3.960 0.001 0.000 0.219 41 G C 0.766 175.673 174.900 0.012 0.000 1.141 41 G CA 0.975 46.084 45.100 0.015 0.000 0.763 41 G HN 0.676 nan 8.290 nan 0.000 0.554 42 E N 0.074 120.280 120.200 0.010 0.000 2.051 42 E HA -0.106 4.245 4.350 0.001 0.000 0.192 42 E C 2.404 179.008 176.600 0.006 0.000 0.991 42 E CA 1.231 57.635 56.400 0.007 0.000 0.799 42 E CB -0.368 29.335 29.700 0.006 0.000 0.748 42 E HN 0.630 nan 8.360 nan 0.000 0.449 43 Q N 0.047 119.851 119.800 0.007 0.000 1.993 43 Q HA -0.120 4.221 4.340 0.001 0.000 0.202 43 Q C 2.262 178.266 176.000 0.006 0.000 0.984 43 Q CA 1.754 57.561 55.803 0.006 0.000 0.837 43 Q CB -0.491 28.251 28.738 0.007 0.000 0.902 43 Q HN 0.375 nan 8.270 nan 0.000 0.423 44 G N 1.062 109.867 108.800 0.009 0.000 2.442 44 G HA2 -0.253 3.708 3.960 0.001 0.000 0.219 44 G HA3 -0.253 3.708 3.960 0.001 0.000 0.219 44 G C 1.410 176.314 174.900 0.007 0.000 1.141 44 G CA 0.950 46.056 45.100 0.010 0.000 0.763 44 G HN 0.386 nan 8.290 nan 0.000 0.554 45 I N 0.036 120.610 120.570 0.007 0.000 2.226 45 I HA -0.099 4.072 4.170 0.001 0.000 0.245 45 I C 2.724 178.842 176.117 0.002 0.000 1.100 45 I CA 1.069 62.372 61.300 0.005 0.000 1.374 45 I CB -0.058 37.945 38.000 0.006 0.000 1.057 45 I HN 0.093 nan 8.210 nan 0.000 0.413 46 E N 0.654 120.855 120.200 0.002 0.000 2.152 46 E HA -0.099 4.252 4.350 0.001 0.000 0.192 46 E C 2.173 178.772 176.600 -0.002 0.000 0.983 46 E CA 0.796 57.196 56.400 -0.000 0.000 0.818 46 E CB -0.125 29.575 29.700 0.000 0.000 0.758 46 E HN 0.370 nan 8.360 nan 0.000 0.467 47 L N -0.384 120.838 121.223 -0.000 0.000 2.093 47 L HA -0.133 4.208 4.340 0.001 0.000 0.208 47 L C 2.183 179.051 176.870 -0.004 0.000 1.085 47 L CA 1.073 55.913 54.840 -0.001 0.000 0.755 47 L CB -0.356 41.704 42.059 0.001 0.000 0.904 47 L HN 0.179 nan 8.230 nan 0.000 0.435 48 A N -0.347 122.471 122.820 -0.003 0.000 1.877 48 A HA -0.290 4.031 4.320 0.001 0.000 0.216 48 A C 2.187 179.765 177.584 -0.010 0.000 1.186 48 A CA 1.999 54.032 52.037 -0.006 0.000 0.620 48 A CB -0.531 18.467 19.000 -0.004 0.000 0.822 48 A HN 0.489 nan 8.150 nan 0.000 0.443 49 E N 0.129 120.323 120.200 -0.009 0.000 2.106 49 E HA -0.157 4.194 4.350 0.001 0.000 0.192 49 E C 2.198 178.789 176.600 -0.016 0.000 0.984 49 E CA 1.455 57.847 56.400 -0.013 0.000 0.806 49 E CB -0.073 29.621 29.700 -0.010 0.000 0.750 49 E HN 0.766 nan 8.360 nan 0.000 0.458 50 S N 0.121 115.813 115.700 -0.012 0.000 2.377 50 S HA -0.061 4.409 4.470 0.001 0.000 0.223 50 S C 2.016 176.607 174.600 -0.016 0.000 1.030 50 S CA 0.562 58.754 58.200 -0.013 0.000 0.970 50 S CB -0.352 62.842 63.200 -0.009 0.000 0.830 50 S HN 0.264 nan 8.310 nan 0.000 0.473 51 L N 1.230 122.444 121.223 -0.014 0.000 2.270 51 L HA 0.135 4.476 4.340 0.001 0.000 0.210 51 L C 0.770 177.628 176.870 -0.019 0.000 1.104 51 L CA 0.647 55.478 54.840 -0.015 0.000 0.804 51 L CB -0.890 41.162 42.059 -0.011 0.000 0.937 51 L HN 0.264 nan 8.230 nan 0.000 0.450 52 D N 0.148 120.535 120.400 -0.021 0.000 2.740 52 D HA -0.127 4.514 4.640 0.001 0.000 0.231 52 D C -2.016 174.269 176.300 -0.025 0.000 1.194 52 D CA -0.012 53.972 54.000 -0.026 0.000 0.673 52 D CB -0.145 40.633 40.800 -0.036 0.000 0.995 52 D HN 0.176 nan 8.370 nan 0.000 0.411 53 P HA 0.103 nan 4.420 nan 0.000 0.274 53 P C 0.497 177.783 177.300 -0.023 0.000 1.237 53 P CA -0.295 62.793 63.100 -0.020 0.000 0.793 53 P CB 0.762 32.453 31.700 -0.016 0.000 0.977 54 D N -0.117 120.267 120.400 -0.027 0.000 2.178 54 D HA -0.038 4.603 4.640 0.001 0.000 0.201 54 D C 0.596 176.876 176.300 -0.033 0.000 0.980 54 D CA 1.555 55.536 54.000 -0.031 0.000 0.842 54 D CB -0.100 40.676 40.800 -0.039 0.000 0.948 54 D HN 0.186 nan 8.370 nan 0.000 0.472 55 L N 0.072 121.275 121.223 -0.032 0.000 2.464 55 L HA 0.422 4.763 4.340 0.001 0.000 0.266 55 L C -1.661 175.193 176.870 -0.026 0.000 0.965 55 L CA -0.566 54.253 54.840 -0.035 0.000 0.833 55 L CB 2.161 44.193 42.059 -0.044 0.000 1.296 55 L HN -0.238 nan 8.230 nan 0.000 0.405 56 I N 5.735 126.289 120.570 -0.027 0.000 2.389 56 I HA 0.392 4.563 4.170 0.001 0.000 0.288 56 I C -0.846 175.255 176.117 -0.027 0.000 0.999 56 I CA -0.471 60.819 61.300 -0.016 0.000 1.129 56 I CB 1.653 39.646 38.000 -0.012 0.000 1.288 56 I HN 0.434 nan 8.210 nan 0.000 0.444 57 L N 6.978 128.200 121.223 -0.002 0.000 2.257 57 L HA 0.451 4.792 4.340 0.001 0.000 0.290 57 L C -0.734 176.173 176.870 0.063 0.000 1.044 57 L CA -0.596 54.245 54.840 0.002 0.000 0.810 57 L CB 1.401 43.521 42.059 0.101 0.000 1.193 57 L HN 0.423 nan 8.230 nan 0.000 0.425 58 L N 3.795 125.037 121.223 0.030 0.000 2.305 58 L HA 0.426 4.767 4.340 0.001 0.000 0.284 58 L C -0.419 176.518 176.870 0.112 0.000 1.013 58 L CA -0.220 54.657 54.840 0.062 0.000 0.819 58 L CB 1.471 43.543 42.059 0.022 0.000 1.227 58 L HN 0.374 nan 8.230 nan 0.000 0.417 59 D N 4.303 124.785 120.400 0.136 0.000 2.339 59 D HA 0.126 4.766 4.640 0.001 0.000 0.256 59 D C 0.696 177.045 176.300 0.082 0.000 1.214 59 D CA 0.238 54.320 54.000 0.138 0.000 0.877 59 D CB 0.837 41.701 40.800 0.107 0.000 1.111 59 D HN 0.660 nan 8.370 nan 0.000 0.478 60 L N 3.185 124.449 121.223 0.068 0.000 2.591 60 L HA 0.147 4.488 4.340 0.001 0.000 0.228 60 L C 0.706 177.607 176.870 0.052 0.000 1.133 60 L CA 0.209 55.080 54.840 0.052 0.000 0.880 60 L CB -0.200 41.888 42.059 0.048 0.000 1.033 60 L HN 0.351 nan 8.230 nan 0.000 0.450 61 N N -0.698 118.033 118.700 0.053 0.000 2.275 61 N HA 0.232 4.973 4.740 0.001 0.000 0.236 61 N C 0.128 175.647 175.510 0.014 0.000 1.154 61 N CA -0.254 52.816 53.050 0.033 0.000 0.866 61 N CB 0.459 38.963 38.487 0.027 0.000 1.093 61 N HN 0.197 nan 8.380 nan 0.000 0.515 62 M N 1.013 120.628 119.600 0.024 0.000 2.198 62 M HA 0.215 4.696 4.480 0.001 0.000 0.315 62 M C -2.052 174.251 176.300 0.005 0.000 1.134 62 M CA -1.447 53.862 55.300 0.014 0.000 1.171 62 M CB -0.098 32.517 32.600 0.024 0.000 1.413 62 M HN -0.226 nan 8.290 nan 0.000 0.467 63 P HA 0.017 nan 4.420 nan 0.000 0.260 63 P C 0.399 177.701 177.300 0.004 0.000 1.172 63 P CA 0.937 64.035 63.100 -0.003 0.000 0.760 63 P CB 0.280 31.977 31.700 -0.005 0.000 0.773 64 G N 2.826 111.629 108.800 0.004 0.000 2.551 64 G HA2 -0.203 3.757 3.960 0.001 0.000 0.186 64 G HA3 -0.203 3.757 3.960 0.001 0.000 0.186 64 G C 0.378 175.285 174.900 0.012 0.000 1.002 64 G CA 0.045 45.150 45.100 0.008 0.000 0.723 64 G HN 0.500 nan 8.290 nan 0.000 0.481 65 M N 0.570 120.178 119.600 0.014 0.000 2.302 65 M HA -0.176 4.305 4.480 0.001 0.000 0.200 65 M C 0.406 176.720 176.300 0.023 0.000 0.366 65 M CA 1.379 56.691 55.300 0.020 0.000 0.440 65 M CB -1.521 31.089 32.600 0.017 0.000 1.475 65 M HN 0.770 nan 8.290 nan 0.000 0.905 66 N N -1.364 117.351 118.700 0.024 0.000 2.628 66 N HA 0.327 5.067 4.740 0.001 0.000 0.299 66 N C 0.722 176.250 175.510 0.030 0.000 1.834 66 N CA 0.089 53.154 53.050 0.025 0.000 0.871 66 N CB -0.002 38.497 38.487 0.019 0.000 1.377 66 N HN 0.340 nan 8.380 nan 0.000 0.493 67 G N 0.665 109.488 108.800 0.038 0.000 2.418 67 G HA2 -0.199 3.761 3.960 0.001 0.000 0.217 67 G HA3 -0.199 3.761 3.960 0.001 0.000 0.217 67 G C 1.173 176.099 174.900 0.043 0.000 1.158 67 G CA 0.508 45.634 45.100 0.043 0.000 0.771 67 G HN 0.299 nan 8.290 nan 0.000 0.545 68 L N 0.642 121.893 121.223 0.047 0.000 2.083 68 L HA 0.015 4.356 4.340 0.001 0.000 0.209 68 L C 2.655 179.544 176.870 0.032 0.000 1.083 68 L CA 2.140 57.007 54.840 0.044 0.000 0.752 68 L CB -0.378 41.708 42.059 0.045 0.000 0.899 68 L HN 0.449 nan 8.230 nan 0.000 0.433 69 E N -1.583 118.633 120.200 0.027 0.000 2.106 69 E HA -0.198 4.153 4.350 0.001 0.000 0.192 69 E C 1.746 178.358 176.600 0.020 0.000 0.984 69 E CA 1.584 57.996 56.400 0.021 0.000 0.806 69 E CB 0.061 29.772 29.700 0.018 0.000 0.750 69 E HN 0.481 nan 8.360 nan 0.000 0.458 70 T N 1.538 116.105 114.554 0.022 0.000 2.857 70 T HA -0.117 4.233 4.350 0.001 0.000 0.266 70 T C 1.715 176.428 174.700 0.020 0.000 1.048 70 T CA 0.840 62.952 62.100 0.020 0.000 1.139 70 T CB -0.175 68.707 68.868 0.023 0.000 0.874 70 T HN 0.116 nan 8.240 nan 0.000 0.455 71 L N 1.879 123.117 121.223 0.025 0.000 2.046 71 L HA -0.063 4.278 4.340 0.001 0.000 0.208 71 L C 1.755 178.636 176.870 0.019 0.000 1.077 71 L CA 1.840 56.694 54.840 0.024 0.000 0.747 71 L CB -0.843 41.236 42.059 0.033 0.000 0.896 71 L HN 0.064 nan 8.230 nan 0.000 0.432 72 D N -0.049 120.362 120.400 0.019 0.000 2.104 72 D HA -0.203 4.438 4.640 0.001 0.000 0.194 72 D C 2.138 178.445 176.300 0.010 0.000 0.994 72 D CA 1.554 55.563 54.000 0.014 0.000 0.830 72 D CB -0.072 40.737 40.800 0.014 0.000 0.959 72 D HN 0.409 nan 8.370 nan 0.000 0.452 73 K N 0.025 120.431 120.400 0.011 0.000 2.097 73 K HA -0.096 4.224 4.320 0.001 0.000 0.205 73 K C 2.083 178.687 176.600 0.007 0.000 1.050 73 K CA 0.286 56.578 56.287 0.008 0.000 0.938 73 K CB -0.141 32.364 32.500 0.009 0.000 0.718 73 K HN 0.016 nan 8.250 nan 0.000 0.442 74 L N 1.392 122.620 121.223 0.008 0.000 1.994 74 L HA -0.147 4.194 4.340 0.001 0.000 0.208 74 L C 2.263 179.135 176.870 0.003 0.000 1.071 74 L CA 1.709 56.552 54.840 0.006 0.000 0.745 74 L CB -0.345 41.719 42.059 0.008 0.000 0.892 74 L HN -0.071 nan 8.230 nan 0.000 0.431 75 R N 0.136 120.639 120.500 0.005 0.000 2.200 75 R HA -0.139 4.202 4.340 0.001 0.000 0.234 75 R C 2.096 178.396 176.300 0.001 0.000 1.127 75 R CA 1.415 57.517 56.100 0.003 0.000 0.989 75 R CB -0.323 29.981 30.300 0.007 0.000 0.869 75 R HN 0.571 nan 8.270 nan 0.000 0.459 76 E N -0.154 120.047 120.200 0.002 0.000 2.268 76 E HA -0.085 4.266 4.350 0.001 0.000 0.195 76 E C 0.095 176.694 176.600 -0.001 0.000 0.995 76 E CA 0.588 56.988 56.400 0.000 0.000 0.836 76 E CB 0.127 29.828 29.700 0.001 0.000 0.763 76 E HN 0.076 nan 8.360 nan 0.000 0.491 77 K N 1.004 121.403 120.400 -0.002 0.000 2.276 77 K HA 0.116 4.437 4.320 0.001 0.000 0.259 77 K C 0.032 176.628 176.600 -0.007 0.000 1.001 77 K CA -0.035 56.250 56.287 -0.004 0.000 0.927 77 K CB 1.179 33.676 32.500 -0.005 0.000 0.969 77 K HN -0.142 nan 8.250 nan 0.000 0.490 78 S N 2.133 117.827 115.700 -0.010 0.000 2.405 78 S HA 0.336 4.807 4.470 0.001 0.000 0.291 78 S C -0.465 174.120 174.600 -0.025 0.000 1.137 78 S CA -0.522 57.668 58.200 -0.015 0.000 1.061 78 S CB -0.514 62.676 63.200 -0.017 0.000 1.001 78 S HN 0.291 nan 8.310 nan 0.000 0.507 79 L N 3.500 124.709 121.223 -0.023 0.000 2.388 79 L HA 0.508 4.849 4.340 0.001 0.000 0.264 79 L C 0.907 177.761 176.870 -0.026 0.000 0.998 79 L CA -0.641 54.184 54.840 -0.025 0.000 0.817 79 L CB 2.256 44.305 42.059 -0.017 0.000 1.338 79 L HN 0.615 nan 8.230 nan 0.000 0.414 80 S N -0.966 114.717 115.700 -0.029 0.000 2.505 80 S HA 0.221 4.692 4.470 0.001 0.000 0.216 80 S C 0.727 175.318 174.600 -0.015 0.000 1.018 80 S CA 0.131 58.317 58.200 -0.023 0.000 0.911 80 S CB 0.403 63.583 63.200 -0.034 0.000 0.818 80 S HN 0.729 nan 8.310 nan 0.000 0.497 81 G N 1.153 109.943 108.800 -0.018 0.000 2.525 81 G HA2 0.583 4.544 3.960 0.001 0.000 0.287 81 G HA3 0.583 4.544 3.960 0.001 0.000 0.287 81 G C -0.510 174.381 174.900 -0.015 0.000 1.350 81 G CA -1.108 43.981 45.100 -0.018 0.000 1.039 81 G HN 0.359 nan 8.290 nan 0.000 0.513 82 R N -1.277 119.211 120.500 -0.020 0.000 2.536 82 R HA 0.526 4.867 4.340 0.001 0.000 0.279 82 R C -0.538 175.746 176.300 -0.027 0.000 1.001 82 R CA -0.385 55.702 56.100 -0.021 0.000 1.027 82 R CB 1.520 31.803 30.300 -0.027 0.000 1.096 82 R HN 0.287 nan 8.270 nan 0.000 0.502 83 I N 2.155 122.709 120.570 -0.026 0.000 2.418 83 I HA 0.323 4.494 4.170 0.001 0.000 0.287 83 I C -0.853 175.232 176.117 -0.053 0.000 1.008 83 I CA -0.936 60.344 61.300 -0.034 0.000 1.104 83 I CB 2.065 40.055 38.000 -0.017 0.000 1.264 83 I HN 0.201 nan 8.210 nan 0.000 0.438 84 V N 6.739 126.595 119.914 -0.098 0.000 2.531 84 V HA 0.373 4.494 4.120 0.001 0.000 0.301 84 V C -0.060 175.891 176.094 -0.237 0.000 1.034 84 V CA -0.747 61.455 62.300 -0.164 0.000 0.865 84 V CB 2.262 33.953 31.823 -0.221 0.000 0.995 84 V HN 0.514 nan 8.190 nan 0.000 0.424 85 V N 1.920 121.701 119.914 -0.222 0.000 2.617 85 V HA 0.700 4.820 4.120 0.001 0.000 0.298 85 V C -0.797 175.034 176.094 -0.437 0.000 1.048 85 V CA -0.541 61.618 62.300 -0.235 0.000 0.964 85 V CB 1.516 33.272 31.823 -0.111 0.000 1.004 85 V HN 0.506 nan 8.190 nan 0.000 0.466 86 F N 2.275 122.088 119.950 -0.227 0.000 2.443 86 F HA 0.810 5.337 4.527 0.001 0.000 0.335 86 F C 0.515 176.149 175.800 -0.277 0.000 1.104 86 F CA -0.011 57.839 58.000 -0.251 0.000 1.013 86 F CB 1.939 40.862 39.000 -0.130 0.000 1.136 86 F HN 0.842 nan 8.300 nan 0.000 0.470 87 S N 1.188 116.824 115.700 -0.108 0.000 2.547 87 S HA 0.461 4.932 4.470 0.001 0.000 0.270 87 S C 0.028 174.641 174.600 0.022 0.000 1.150 87 S CA -0.520 57.638 58.200 -0.069 0.000 0.850 87 S CB 1.435 64.547 63.200 -0.147 0.000 1.118 87 S HN 0.581 nan 8.310 nan 0.000 0.461 88 V N 1.256 121.207 119.914 0.061 0.000 3.608 88 V HA 0.384 4.505 4.120 0.001 0.000 0.269 88 V C 0.939 177.071 176.094 0.063 0.000 1.245 88 V CA 0.633 62.969 62.300 0.061 0.000 1.138 88 V CB -0.047 31.800 31.823 0.042 0.000 0.841 88 V HN 0.676 nan 8.190 nan 0.000 0.451 89 S N 1.610 117.372 115.700 0.104 0.000 2.516 89 S HA 0.215 4.686 4.470 0.001 0.000 0.282 89 S C 0.707 175.363 174.600 0.093 0.000 1.286 89 S CA 0.148 58.394 58.200 0.076 0.000 1.066 89 S CB 0.002 63.309 63.200 0.178 0.000 0.884 89 S HN 0.688 nan 8.310 nan 0.000 0.491 90 N N 2.483 121.140 118.700 -0.071 0.000 2.270 90 N HA 0.112 4.853 4.740 0.001 0.000 0.198 90 N C -0.634 174.852 175.510 -0.041 0.000 1.117 90 N CA -0.169 52.861 53.050 -0.032 0.000 0.845 90 N CB 0.157 38.611 38.487 -0.054 0.000 0.980 90 N HN 0.603 nan 8.380 nan 0.000 0.486 91 H N 1.202 120.295 119.070 0.038 0.000 3.046 91 H HA -0.029 4.528 4.556 0.002 0.000 0.303 91 H C 1.014 176.313 175.328 -0.048 0.000 1.002 91 H CA 0.459 56.509 56.048 0.003 0.000 1.460 91 H CB 0.858 30.627 29.762 0.011 0.000 1.493 91 H HN 0.342 nan 8.280 nan 0.000 0.559 92 E N 2.637 122.879 120.200 0.069 0.000 2.118 92 E HA -0.222 4.128 4.350 0.001 0.000 0.195 92 E C 1.364 177.929 176.600 -0.059 0.000 0.992 92 E CA 1.048 57.435 56.400 -0.022 0.000 0.804 92 E CB 0.324 30.021 29.700 -0.005 0.000 0.741 92 E HN 0.495 nan 8.360 nan 0.000 0.458 93 E N 0.735 120.923 120.200 -0.019 0.000 2.338 93 E HA -0.154 4.197 4.350 0.001 0.000 0.197 93 E C 1.166 177.731 176.600 -0.057 0.000 1.007 93 E CA 1.014 57.389 56.400 -0.041 0.000 0.849 93 E CB -0.057 29.620 29.700 -0.038 0.000 0.774 93 E HN 0.273 nan 8.360 nan 0.000 0.506 94 D N -1.005 119.365 120.400 -0.050 0.000 2.183 94 D HA -0.089 4.552 4.640 0.001 0.000 0.203 94 D C 1.800 177.949 176.300 -0.252 0.000 0.969 94 D CA 0.678 54.647 54.000 -0.051 0.000 0.842 94 D CB 0.062 40.918 40.800 0.093 0.000 0.957 94 D HN 0.103 nan 8.370 nan 0.000 0.484 95 V N 0.480 120.084 119.914 -0.517 0.000 2.295 95 V HA -0.192 3.929 4.120 0.001 0.000 0.246 95 V C 2.631 178.582 176.094 -0.238 0.000 1.049 95 V CA 0.989 62.886 62.300 -0.672 0.000 1.024 95 V CB -0.443 31.045 31.823 -0.558 0.000 0.648 95 V HN 0.059 nan 8.190 nan 0.000 0.447 96 V N -0.041 119.781 119.914 -0.153 0.000 2.343 96 V HA -0.269 3.852 4.120 0.001 0.000 0.247 96 V C 2.577 178.650 176.094 -0.036 0.000 1.051 96 V CA 2.636 64.893 62.300 -0.071 0.000 1.036 96 V CB -0.930 30.860 31.823 -0.055 0.000 0.654 96 V HN 0.619 nan 8.190 nan 0.000 0.451 97 T N 0.205 114.740 114.554 -0.031 0.000 2.821 97 T HA -0.111 4.240 4.350 0.001 0.000 0.267 97 T C 2.052 176.770 174.700 0.029 0.000 1.046 97 T CA 1.479 63.581 62.100 0.003 0.000 1.139 97 T CB -0.362 68.514 68.868 0.013 0.000 0.871 97 T HN 0.568 nan 8.240 nan 0.000 0.454 98 A N 1.296 124.146 122.820 0.051 0.000 1.902 98 A HA 0.029 4.350 4.320 0.001 0.000 0.217 98 A C 2.295 179.919 177.584 0.066 0.000 1.181 98 A CA 1.146 53.245 52.037 0.103 0.000 0.623 98 A CB -0.822 18.325 19.000 0.244 0.000 0.818 98 A HN 0.460 nan 8.150 nan 0.000 0.443 99 L N -0.767 120.480 121.223 0.041 0.000 2.017 99 L HA -0.200 4.141 4.340 0.001 0.000 0.208 99 L C 2.554 179.439 176.870 0.025 0.000 1.073 99 L CA 1.764 56.622 54.840 0.029 0.000 0.745 99 L CB -0.473 41.592 42.059 0.011 0.000 0.894 99 L HN 0.342 nan 8.230 nan 0.000 0.432 100 K N -0.365 120.047 120.400 0.019 0.000 2.209 100 K HA -0.103 4.217 4.320 0.001 0.000 0.204 100 K C 1.877 178.490 176.600 0.022 0.000 1.048 100 K CA 0.817 57.115 56.287 0.020 0.000 0.940 100 K CB 0.016 32.524 32.500 0.014 0.000 0.729 100 K HN 0.160 nan 8.250 nan 0.000 0.451 101 R N -0.568 119.948 120.500 0.027 0.000 2.317 101 R HA 0.073 4.414 4.340 0.001 0.000 0.208 101 R C 1.005 177.320 176.300 0.025 0.000 0.914 101 R CA 0.723 56.839 56.100 0.026 0.000 1.060 101 R CB 0.793 31.112 30.300 0.032 0.000 1.015 101 R HN 0.464 nan 8.270 nan 0.000 0.498 102 G N -0.453 108.362 108.800 0.026 0.000 2.205 102 G HA2 -0.191 3.769 3.960 0.001 0.000 0.180 102 G HA3 -0.191 3.769 3.960 0.001 0.000 0.180 102 G C 0.122 175.034 174.900 0.021 0.000 1.004 102 G CA -0.110 45.002 45.100 0.021 0.000 0.670 102 G HN 0.485 nan 8.290 nan 0.000 0.496 103 A N 0.299 123.137 122.820 0.031 0.000 2.327 103 A HA 0.638 4.959 4.320 0.001 0.000 0.283 103 A C 0.896 178.495 177.584 0.025 0.000 1.127 103 A CA 0.396 52.449 52.037 0.028 0.000 0.810 103 A CB 0.477 19.509 19.000 0.052 0.000 1.066 103 A HN 0.161 nan 8.150 nan 0.000 0.492 104 D N 1.171 121.577 120.400 0.010 0.000 2.333 104 D HA 0.173 4.814 4.640 0.001 0.000 0.208 104 D C 0.815 177.121 176.300 0.009 0.000 0.984 104 D CA 1.344 55.349 54.000 0.008 0.000 0.873 104 D CB 0.577 41.375 40.800 -0.002 0.000 0.935 104 D HN 0.689 nan 8.370 nan 0.000 0.521 105 G N -0.348 108.458 108.800 0.010 0.000 2.649 105 G HA2 0.419 4.380 3.960 0.001 0.000 0.290 105 G HA3 0.419 4.380 3.960 0.001 0.000 0.290 105 G C -2.306 172.635 174.900 0.068 0.000 1.426 105 G CA -0.623 44.491 45.100 0.023 0.000 0.794 105 G HN 0.027 nan 8.290 nan 0.000 0.483 106 Y N 0.016 120.266 120.300 -0.083 0.000 2.401 106 Y HA 0.709 5.259 4.550 0.000 0.000 0.330 106 Y C -1.441 174.408 175.900 -0.085 0.000 1.071 106 Y CA -0.962 57.090 58.100 -0.081 0.000 1.049 106 Y CB 1.540 39.983 38.460 -0.029 0.000 1.239 106 Y HN 0.533 nan 8.280 nan 0.000 0.437 107 L N 6.407 127.471 121.223 -0.264 0.000 2.370 107 L HA 0.575 4.916 4.340 0.001 0.000 0.266 107 L C -0.785 176.068 176.870 -0.028 0.000 1.002 107 L CA -1.029 53.749 54.840 -0.103 0.000 0.818 107 L CB 2.205 44.127 42.059 -0.229 0.000 1.325 107 L HN 0.553 nan 8.230 nan 0.000 0.418 108 L N 1.586 122.884 121.223 0.125 0.000 2.439 108 L HA 0.305 4.646 4.340 0.001 0.000 0.261 108 L C 1.041 178.022 176.870 0.185 0.000 1.153 108 L CA -0.404 54.519 54.840 0.139 0.000 0.808 108 L CB 0.834 42.973 42.059 0.133 0.000 1.126 108 L HN 0.641 nan 8.230 nan 0.000 0.460 109 K N 0.555 121.019 120.400 0.107 0.000 2.444 109 K HA -0.020 4.301 4.320 0.001 0.000 0.193 109 K C 0.002 176.588 176.600 -0.024 0.000 1.024 109 K CA 0.294 56.574 56.287 -0.012 0.000 1.077 109 K CB 0.008 32.467 32.500 -0.070 0.000 0.833 109 K HN 0.588 nan 8.250 nan 0.000 0.517 110 D N 0.098 120.515 120.400 0.027 0.000 2.525 110 D HA 0.046 4.687 4.640 0.001 0.000 0.229 110 D C 0.206 176.522 176.300 0.028 0.000 1.202 110 D CA -0.217 53.794 54.000 0.018 0.000 0.828 110 D CB -0.099 40.716 40.800 0.024 0.000 1.008 110 D HN -0.036 nan 8.370 nan 0.000 0.493 111 M N 0.527 120.153 119.600 0.043 0.000 2.240 111 M HA 0.113 4.593 4.480 0.001 0.000 0.333 111 M C 0.709 177.026 176.300 0.030 0.000 1.110 111 M CA -0.086 55.243 55.300 0.049 0.000 1.173 111 M CB 0.868 33.514 32.600 0.077 0.000 1.458 111 M HN -0.146 nan 8.290 nan 0.000 0.458 112 E N 2.481 122.697 120.200 0.027 0.000 2.392 112 E HA 0.049 4.400 4.350 0.001 0.000 0.264 112 E C -1.727 174.885 176.600 0.020 0.000 1.024 112 E CA -1.372 55.039 56.400 0.018 0.000 0.903 112 E CB 0.495 30.204 29.700 0.016 0.000 0.963 112 E HN 0.379 nan 8.360 nan 0.000 0.432 113 P HA -0.205 nan 4.420 nan 0.000 0.216 113 P C 0.735 178.046 177.300 0.018 0.000 1.157 113 P CA 1.598 64.705 63.100 0.012 0.000 0.880 113 P CB 0.302 32.004 31.700 0.004 0.000 0.791 114 E N -1.042 119.166 120.200 0.014 0.000 2.107 114 E HA -0.152 4.199 4.350 0.001 0.000 0.191 114 E C 1.533 178.144 176.600 0.020 0.000 0.982 114 E CA 0.910 57.317 56.400 0.013 0.000 0.809 114 E CB -0.430 29.273 29.700 0.006 0.000 0.756 114 E HN 0.313 nan 8.360 nan 0.000 0.459 115 D N 0.683 121.097 120.400 0.025 0.000 2.149 115 D HA -0.111 4.530 4.640 0.001 0.000 0.201 115 D C 1.929 178.256 176.300 0.044 0.000 0.972 115 D CA 0.515 54.533 54.000 0.031 0.000 0.835 115 D CB -0.087 40.733 40.800 0.032 0.000 0.966 115 D HN 0.070 nan 8.370 nan 0.000 0.476 116 L N 0.653 121.907 121.223 0.052 0.000 2.093 116 L HA -0.052 4.288 4.340 0.001 0.000 0.208 116 L C 1.977 178.890 176.870 0.072 0.000 1.085 116 L CA 1.084 55.970 54.840 0.076 0.000 0.755 116 L CB -0.543 41.568 42.059 0.087 0.000 0.904 116 L HN -0.028 nan 8.230 nan 0.000 0.435 117 L N -0.412 120.845 121.223 0.056 0.000 2.056 117 L HA -0.184 4.157 4.340 0.001 0.000 0.207 117 L C 2.427 179.342 176.870 0.075 0.000 1.078 117 L CA 1.790 56.666 54.840 0.061 0.000 0.749 117 L CB -0.753 41.329 42.059 0.038 0.000 0.901 117 L HN 0.234 nan 8.230 nan 0.000 0.433 118 K N -0.650 119.782 120.400 0.054 0.000 2.057 118 K HA -0.110 4.211 4.320 0.001 0.000 0.207 118 K C 2.063 178.709 176.600 0.076 0.000 1.049 118 K CA 1.344 57.665 56.287 0.058 0.000 0.931 118 K CB -0.354 32.165 32.500 0.032 0.000 0.714 118 K HN 0.476 nan 8.250 nan 0.000 0.440 119 A N 1.056 123.909 122.820 0.056 0.000 1.898 119 A HA -0.142 4.179 4.320 0.001 0.000 0.216 119 A C 2.024 179.624 177.584 0.027 0.000 1.181 119 A CA 1.189 53.247 52.037 0.035 0.000 0.620 119 A CB -0.396 18.616 19.000 0.021 0.000 0.819 119 A HN 0.090 nan 8.150 nan 0.000 0.442 120 L N -0.809 120.443 121.223 0.047 0.000 2.027 120 L HA -0.147 4.193 4.340 0.001 0.000 0.206 120 L C 2.473 179.361 176.870 0.031 0.000 1.074 120 L CA 2.120 56.981 54.840 0.035 0.000 0.745 120 L CB -1.109 40.990 42.059 0.066 0.000 0.898 120 L HN 0.629 nan 8.230 nan 0.000 0.433 121 H N -0.545 118.527 119.070 0.003 0.000 2.353 121 H HA -0.190 4.367 4.556 0.002 0.000 0.300 121 H C 2.128 177.455 175.328 -0.002 0.000 1.090 121 H CA 1.971 58.020 56.048 0.002 0.000 1.327 121 H CB 0.298 30.062 29.762 0.004 0.000 1.383 121 H HN 0.477 nan 8.280 nan 0.000 0.508 122 Q N 0.213 120.067 119.800 0.090 0.000 2.046 122 Q HA -0.097 4.244 4.340 0.001 0.000 0.200 122 Q C 2.376 178.357 176.000 -0.031 0.000 0.975 122 Q CA 1.367 57.196 55.803 0.043 0.000 0.836 122 Q CB -0.110 28.661 28.738 0.055 0.000 0.896 122 Q HN 0.475 nan 8.270 nan 0.000 0.428 123 A N 0.605 123.403 122.820 -0.037 0.000 1.933 123 A HA -0.059 4.262 4.320 0.001 0.000 0.218 123 A C 2.171 179.711 177.584 -0.073 0.000 1.175 123 A CA 1.711 53.716 52.037 -0.053 0.000 0.628 123 A CB -0.697 18.266 19.000 -0.062 0.000 0.814 123 A HN 0.552 nan 8.150 nan 0.000 0.444 124 A N -1.601 121.156 122.820 -0.104 0.000 1.984 124 A HA 0.523 4.844 4.320 0.001 0.000 0.214 124 A C 1.945 179.434 177.584 -0.157 0.000 1.173 124 A CA 1.537 53.503 52.037 -0.117 0.000 0.673 124 A CB -0.227 18.707 19.000 -0.111 0.000 0.830 124 A HN 1.168 nan 8.150 nan 0.000 0.453 125 A N -1.599 121.068 122.820 -0.256 0.000 2.600 125 A HA 0.567 4.888 4.320 0.001 0.000 0.252 125 A C 1.056 178.546 177.584 -0.156 0.000 1.200 125 A CA 0.728 52.605 52.037 -0.265 0.000 0.981 125 A CB -0.151 18.570 19.000 -0.464 0.000 1.207 125 A HN 0.745 nan 8.150 nan 0.000 0.577 126 G N -0.532 108.210 108.800 -0.096 0.000 2.820 126 G HA2 0.535 4.495 3.960 0.001 0.000 0.291 126 G HA3 0.535 4.495 3.960 0.001 0.000 0.291 126 G C -0.663 174.238 174.900 0.002 0.000 1.323 126 G CA -0.541 44.561 45.100 0.003 0.000 1.055 126 G HN 0.282 nan 8.290 nan 0.000 0.520 127 E N -0.571 119.640 120.200 0.018 0.000 2.366 127 E HA 0.396 4.747 4.350 0.001 0.000 0.266 127 E C -0.565 176.041 176.600 0.011 0.000 1.051 127 E CA 0.139 56.547 56.400 0.012 0.000 0.884 127 E CB 1.504 31.213 29.700 0.015 0.000 1.006 127 E HN 0.327 nan 8.360 nan 0.000 0.417 128 M N 3.376 122.981 119.600 0.007 0.000 2.182 128 M HA 0.233 4.714 4.480 0.001 0.000 0.266 128 M C -1.726 174.578 176.300 0.005 0.000 0.989 128 M CA -0.694 54.609 55.300 0.005 0.000 1.003 128 M CB 1.456 34.056 32.600 -0.000 0.000 1.812 128 M HN 0.383 nan 8.290 nan 0.000 0.472 129 V N 2.744 122.659 119.914 0.002 0.000 2.680 129 V HA 0.694 4.815 4.120 0.001 0.000 0.309 129 V C -0.980 175.107 176.094 -0.011 0.000 1.052 129 V CA -1.029 61.268 62.300 -0.005 0.000 0.908 129 V CB 1.776 33.592 31.823 -0.011 0.000 1.001 129 V HN 0.873 nan 8.190 nan 0.000 0.431 130 L N 4.568 125.781 121.223 -0.017 0.000 2.426 130 L HA 0.485 4.826 4.340 0.001 0.000 0.271 130 L C 1.062 177.913 176.870 -0.031 0.000 1.169 130 L CA 1.035 55.864 54.840 -0.019 0.000 0.836 130 L CB 1.301 43.349 42.059 -0.018 0.000 1.112 130 L HN 1.205 nan 8.230 nan 0.000 0.465 131 S N 2.984 118.670 115.700 -0.023 0.000 2.566 131 S HA 0.046 4.517 4.470 0.001 0.000 0.280 131 S C 0.906 175.485 174.600 -0.035 0.000 1.343 131 S CA -0.291 57.895 58.200 -0.024 0.000 1.036 131 S CB 0.523 63.713 63.200 -0.016 0.000 0.866 131 S HN 0.714 nan 8.310 nan 0.000 0.526 132 E N 1.849 122.028 120.200 -0.035 0.000 2.204 132 E HA -0.126 4.225 4.350 0.001 0.000 0.195 132 E C 2.312 178.896 176.600 -0.027 0.000 0.990 132 E CA 1.384 57.761 56.400 -0.039 0.000 0.821 132 E CB -0.863 28.820 29.700 -0.029 0.000 0.750 132 E HN 0.835 nan 8.360 nan 0.000 0.477 133 A N 0.930 123.738 122.820 -0.021 0.000 1.877 133 A HA -0.148 4.173 4.320 0.001 0.000 0.216 133 A C 2.023 179.596 177.584 -0.018 0.000 1.186 133 A CA 1.095 53.122 52.037 -0.016 0.000 0.620 133 A CB -0.260 18.731 19.000 -0.015 0.000 0.822 133 A HN 0.151 nan 8.150 nan 0.000 0.443 134 L N -0.147 121.064 121.223 -0.021 0.000 2.509 134 L HA 0.011 4.352 4.340 0.001 0.000 0.222 134 L C 2.380 179.240 176.870 -0.016 0.000 1.123 134 L CA 1.579 56.406 54.840 -0.021 0.000 0.856 134 L CB -1.829 40.216 42.059 -0.024 0.000 0.985 134 L HN 0.344 nan 8.230 nan 0.000 0.456 135 T N 1.637 116.177 114.554 -0.023 0.000 2.607 135 T HA -0.120 4.230 4.350 0.001 0.000 0.267 135 T C -0.287 174.411 174.700 -0.003 0.000 1.049 135 T CA 1.824 63.909 62.100 -0.026 0.000 1.162 135 T CB -1.153 67.676 68.868 -0.064 0.000 0.863 135 T HN 0.271 nan 8.240 nan 0.000 0.424 136 P HA -0.036 nan 4.420 nan 0.000 0.217 136 P C 1.568 178.875 177.300 0.012 0.000 1.148 136 P CA 0.917 64.025 63.100 0.012 0.000 0.828 136 P CB -0.304 31.401 31.700 0.008 0.000 0.783 137 V N 0.458 120.375 119.914 0.005 0.000 2.307 137 V HA -0.190 3.931 4.120 0.001 0.000 0.245 137 V C 2.812 178.913 176.094 0.011 0.000 1.045 137 V CA 1.491 63.793 62.300 0.003 0.000 1.024 137 V CB -1.191 30.628 31.823 -0.007 0.000 0.651 137 V HN 0.025 nan 8.190 nan 0.000 0.449 138 L N 0.082 121.314 121.223 0.015 0.000 2.156 138 L HA -0.033 4.307 4.340 0.001 0.000 0.208 138 L C 2.798 179.694 176.870 0.043 0.000 1.095 138 L CA 1.257 56.114 54.840 0.027 0.000 0.770 138 L CB -0.998 41.078 42.059 0.030 0.000 0.914 138 L HN 0.366 nan 8.230 nan 0.000 0.439 139 A N 0.867 123.713 122.820 0.044 0.000 1.865 139 A HA -0.234 4.087 4.320 0.001 0.000 0.217 139 A C 2.590 180.203 177.584 0.049 0.000 1.191 139 A CA 2.058 54.129 52.037 0.056 0.000 0.623 139 A CB -0.723 18.308 19.000 0.052 0.000 0.826 139 A HN 0.390 nan 8.150 nan 0.000 0.444 140 A N -0.864 121.977 122.820 0.034 0.000 1.940 140 A HA -0.135 4.186 4.320 0.001 0.000 0.219 140 A C 2.489 180.091 177.584 0.031 0.000 1.176 140 A CA 2.309 54.362 52.037 0.027 0.000 0.631 140 A CB -1.017 17.994 19.000 0.018 0.000 0.814 140 A HN 0.670 nan 8.150 nan 0.000 0.446 141 S N -0.918 114.801 115.700 0.032 0.000 2.399 141 S HA -0.027 4.444 4.470 0.001 0.000 0.231 141 S C 1.032 175.658 174.600 0.042 0.000 1.022 141 S CA 0.497 58.715 58.200 0.031 0.000 0.983 141 S CB -0.620 62.597 63.200 0.028 0.000 0.803 141 S HN 0.428 nan 8.310 nan 0.000 0.480 151 R N 2.217 122.698 120.500 -0.032 0.000 2.343 151 R HA 0.125 4.466 4.340 0.001 0.000 0.326 151 R C -0.806 175.466 176.300 -0.048 0.000 1.055 151 R CA 0.080 56.089 56.100 -0.151 0.000 0.961 151 R CB 0.323 30.322 30.300 -0.502 0.000 0.978 151 R HN 0.065 nan 8.270 nan 0.000 0.443 152 D N 3.953 124.314 120.400 -0.065 0.000 2.517 152 D HA 0.035 4.676 4.640 0.001 0.000 0.220 152 D C 1.016 177.303 176.300 -0.023 0.000 1.158 152 D CA -0.298 53.691 54.000 -0.019 0.000 0.992 152 D CB 0.724 41.510 40.800 -0.023 0.000 1.058 152 D HN 0.250 nan 8.370 nan 0.000 0.516 153 V N 2.988 122.919 119.914 0.028 0.000 2.594 153 V HA -0.244 3.877 4.120 0.001 0.000 0.253 153 V C 1.685 177.806 176.094 0.045 0.000 1.069 153 V CA 1.579 63.913 62.300 0.057 0.000 1.082 153 V CB -0.843 31.079 31.823 0.165 0.000 0.680 153 V HN 0.528 nan 8.190 nan 0.000 0.469 154 N N 1.120 119.841 118.700 0.036 0.000 2.512 154 N HA -0.155 4.585 4.740 0.001 0.000 0.183 154 N C 1.754 177.275 175.510 0.018 0.000 1.073 154 N CA 0.715 53.782 53.050 0.029 0.000 0.911 154 N CB -0.157 38.344 38.487 0.024 0.000 0.964 154 N HN 0.766 nan 8.380 nan 0.000 0.447 155 Q N 0.619 120.423 119.800 0.007 0.000 2.444 155 Q HA 0.053 4.394 4.340 0.001 0.000 0.206 155 Q C 0.011 176.012 176.000 0.003 0.000 0.948 155 Q CA 0.199 56.001 55.803 -0.002 0.000 0.946 155 Q CB 0.130 28.858 28.738 -0.016 0.000 1.027 155 Q HN 0.364 nan 8.270 nan 0.000 0.513 156 L N 2.683 123.917 121.223 0.018 0.000 2.350 156 L HA 0.291 4.632 4.340 0.001 0.000 0.275 156 L C 0.637 177.526 176.870 0.030 0.000 1.099 156 L CA -0.656 54.202 54.840 0.031 0.000 0.808 156 L CB 1.338 43.431 42.059 0.056 0.000 1.149 156 L HN 0.152 nan 8.230 nan 0.000 0.442 157 T N -0.979 113.589 114.554 0.023 0.000 2.849 157 T HA 0.221 4.572 4.350 0.001 0.000 0.284 157 T C -1.885 172.819 174.700 0.007 0.000 1.004 157 T CA -1.619 60.489 62.100 0.013 0.000 1.021 157 T CB 1.300 70.174 68.868 0.009 0.000 1.013 157 T HN 0.333 nan 8.240 nan 0.000 0.527 158 P HA -0.106 nan 4.420 nan 0.000 0.216 158 P C 1.700 178.975 177.300 -0.041 0.000 1.153 158 P CA 0.948 64.046 63.100 -0.003 0.000 0.858 158 P CB 0.045 31.741 31.700 -0.006 0.000 0.789 159 R N 0.270 120.712 120.500 -0.097 0.000 2.096 159 R HA -0.124 4.216 4.340 0.001 0.000 0.235 159 R C 2.109 178.266 176.300 -0.239 0.000 1.127 159 R CA 1.602 57.574 56.100 -0.213 0.000 0.968 159 R CB -0.823 29.263 30.300 -0.357 0.000 0.861 159 R HN 0.189 nan 8.270 nan 0.000 0.440 160 E N -0.572 119.535 120.200 -0.155 0.000 2.150 160 E HA -0.150 4.201 4.350 0.001 0.000 0.193 160 E C 2.075 178.698 176.600 0.039 0.000 0.985 160 E CA 0.959 57.335 56.400 -0.040 0.000 0.814 160 E CB 0.039 29.762 29.700 0.040 0.000 0.752 160 E HN 0.296 nan 8.360 nan 0.000 0.466 161 R N 0.653 121.190 120.500 0.062 0.000 2.073 161 R HA -0.107 4.234 4.340 0.001 0.000 0.229 161 R C 1.734 178.078 176.300 0.073 0.000 1.120 161 R CA 1.254 57.458 56.100 0.173 0.000 0.967 161 R CB -0.100 30.318 30.300 0.196 0.000 0.862 161 R HN 0.143 nan 8.270 nan 0.000 0.436 162 D N 0.711 121.090 120.400 -0.035 0.000 2.144 162 D HA -0.128 4.513 4.640 0.001 0.000 0.199 162 D C 1.902 178.151 176.300 -0.084 0.000 0.984 162 D CA 0.898 54.833 54.000 -0.109 0.000 0.834 162 D CB -0.037 40.705 40.800 -0.096 0.000 0.955 162 D HN 0.097 nan 8.370 nan 0.000 0.465 163 I N 0.653 121.198 120.570 -0.042 0.000 2.202 163 I HA -0.188 3.983 4.170 0.001 0.000 0.242 163 I C 2.458 178.601 176.117 0.044 0.000 1.091 163 I CA 0.573 61.873 61.300 -0.000 0.000 1.368 163 I CB -0.866 37.147 38.000 0.022 0.000 1.058 163 I HN 0.060 nan 8.210 nan 0.000 0.410 164 L N 1.437 122.722 121.223 0.103 0.000 2.012 164 L HA -0.227 4.114 4.340 0.001 0.000 0.210 164 L C 2.587 179.592 176.870 0.225 0.000 1.073 164 L CA 2.039 57.002 54.840 0.204 0.000 0.748 164 L CB -0.837 41.416 42.059 0.323 0.000 0.891 164 L HN 0.149 nan 8.230 nan 0.000 0.431 165 K N -0.600 119.827 120.400 0.044 0.000 2.032 165 K HA -0.186 4.135 4.320 0.001 0.000 0.209 165 K C 2.048 178.599 176.600 -0.083 0.000 1.048 165 K CA 2.049 58.180 56.287 -0.260 0.000 0.927 165 K CB -0.272 31.641 32.500 -0.979 0.000 0.712 165 K HN 0.478 nan 8.250 nan 0.000 0.441 166 L N 0.770 121.952 121.223 -0.069 0.000 2.156 166 L HA -0.121 4.220 4.340 0.001 0.000 0.208 166 L C 2.429 179.310 176.870 0.018 0.000 1.095 166 L CA 0.295 55.117 54.840 -0.029 0.000 0.770 166 L CB -0.329 41.708 42.059 -0.035 0.000 0.914 166 L HN 0.241 nan 8.230 nan 0.000 0.439 167 I N 0.674 121.271 120.570 0.045 0.000 2.226 167 I HA -0.242 3.929 4.170 0.001 0.000 0.245 167 I C 2.778 178.943 176.117 0.080 0.000 1.100 167 I CA 1.559 62.896 61.300 0.061 0.000 1.374 167 I CB -1.104 36.944 38.000 0.080 0.000 1.057 167 I HN 0.178 nan 8.210 nan 0.000 0.413 168 A N -0.121 122.771 122.820 0.120 0.000 2.070 168 A HA -0.195 4.126 4.320 0.001 0.000 0.220 168 A C 2.085 179.728 177.584 0.098 0.000 1.159 168 A CA 1.048 53.172 52.037 0.144 0.000 0.656 168 A CB -0.534 18.608 19.000 0.235 0.000 0.800 168 A HN 0.534 nan 8.150 nan 0.000 0.453 169 Q N -1.566 118.273 119.800 0.066 0.000 2.444 169 Q HA 0.208 4.549 4.340 0.001 0.000 0.206 169 Q C 1.087 177.105 176.000 0.029 0.000 0.948 169 Q CA 0.347 56.175 55.803 0.041 0.000 0.946 169 Q CB 0.028 28.778 28.738 0.019 0.000 1.027 169 Q HN 0.860 nan 8.270 nan 0.000 0.513 170 G N 1.018 109.838 108.800 0.033 0.000 2.147 170 G HA2 -0.262 3.699 3.960 0.001 0.000 0.244 170 G HA3 -0.262 3.699 3.960 0.001 0.000 0.244 170 G C -0.020 174.889 174.900 0.015 0.000 1.005 170 G CA -0.176 44.938 45.100 0.023 0.000 0.713 170 G HN 0.235 nan 8.290 nan 0.000 0.515 171 L N 1.515 122.747 121.223 0.014 0.000 2.397 171 L HA 0.403 4.743 4.340 0.001 0.000 0.271 171 L C -1.136 175.736 176.870 0.004 0.000 1.148 171 L CA -1.914 52.931 54.840 0.008 0.000 0.825 171 L CB 0.601 42.663 42.059 0.004 0.000 1.117 171 L HN 0.021 nan 8.230 nan 0.000 0.456 172 P HA 0.149 nan 4.420 nan 0.000 0.276 172 P C -0.316 176.980 177.300 -0.007 0.000 1.244 172 P CA -0.531 62.562 63.100 -0.011 0.000 0.801 172 P CB 0.805 32.491 31.700 -0.023 0.000 1.006 173 N N 1.092 119.786 118.700 -0.010 0.000 2.137 173 N HA -0.171 4.569 4.740 0.001 0.000 0.190 173 N C 1.499 177.008 175.510 -0.002 0.000 1.017 173 N CA 1.479 54.526 53.050 -0.004 0.000 0.859 173 N CB -0.448 38.034 38.487 -0.008 0.000 1.002 173 N HN 0.504 nan 8.380 nan 0.000 0.428 174 K N 0.245 120.640 120.400 -0.007 0.000 2.057 174 K HA -0.005 4.315 4.320 0.001 0.000 0.206 174 K C 2.067 178.667 176.600 0.001 0.000 1.050 174 K CA 0.804 57.089 56.287 -0.003 0.000 0.935 174 K CB -0.114 32.384 32.500 -0.005 0.000 0.715 174 K HN 0.162 nan 8.250 nan 0.000 0.439 175 M N 0.649 120.249 119.600 0.000 0.000 2.175 175 M HA -0.122 4.359 4.480 0.001 0.000 0.264 175 M C 1.870 178.170 176.300 -0.000 0.000 1.063 175 M CA 1.419 56.720 55.300 0.001 0.000 1.119 175 M CB 0.055 32.656 32.600 0.002 0.000 1.377 175 M HN 0.092 nan 8.290 nan 0.000 0.415 176 I N -0.319 120.252 120.570 0.001 0.000 2.202 176 I HA -0.229 3.942 4.170 0.001 0.000 0.242 176 I C 2.589 178.710 176.117 0.006 0.000 1.091 176 I CA 1.103 62.404 61.300 0.002 0.000 1.368 176 I CB -0.727 37.278 38.000 0.009 0.000 1.058 176 I HN 0.294 nan 8.210 nan 0.000 0.410 177 A N 0.987 123.814 122.820 0.011 0.000 1.917 177 A HA -0.281 4.040 4.320 0.001 0.000 0.219 177 A C 2.472 180.062 177.584 0.010 0.000 1.182 177 A CA 2.094 54.140 52.037 0.015 0.000 0.633 177 A CB -0.730 18.277 19.000 0.012 0.000 0.819 177 A HN 0.381 nan 8.150 nan 0.000 0.448 178 R N -0.814 119.689 120.500 0.005 0.000 2.066 178 R HA -0.100 4.241 4.340 0.001 0.000 0.232 178 R C 2.330 178.630 176.300 -0.001 0.000 1.131 178 R CA 1.182 57.284 56.100 0.003 0.000 0.955 178 R CB -0.230 30.072 30.300 0.002 0.000 0.851 178 R HN 0.421 nan 8.270 nan 0.000 0.432 179 R N 0.398 120.895 120.500 -0.005 0.000 2.120 179 R HA -0.087 4.254 4.340 0.001 0.000 0.234 179 R C 2.027 178.319 176.300 -0.014 0.000 1.123 179 R CA 1.048 57.141 56.100 -0.011 0.000 0.975 179 R CB -0.249 30.041 30.300 -0.018 0.000 0.866 179 R HN 0.353 nan 8.270 nan 0.000 0.446 180 L N 0.447 121.664 121.223 -0.010 0.000 2.607 180 L HA 0.103 4.444 4.340 0.001 0.000 0.228 180 L C -0.087 176.784 176.870 0.001 0.000 1.123 180 L CA -0.171 54.662 54.840 -0.010 0.000 0.890 180 L CB -0.232 41.820 42.059 -0.012 0.000 1.103 180 L HN 0.102 nan 8.230 nan 0.000 0.468 181 D N 1.969 122.372 120.400 0.004 0.000 2.737 181 D HA -0.202 4.439 4.640 0.001 0.000 0.238 181 D C -0.399 175.911 176.300 0.017 0.000 1.157 181 D CA 0.721 54.726 54.000 0.009 0.000 0.694 181 D CB -0.802 40.001 40.800 0.005 0.000 1.021 181 D HN 0.526 nan 8.370 nan 0.000 0.420 182 I N -3.527 117.057 120.570 0.024 0.000 3.095 182 I HA 0.658 4.829 4.170 0.001 0.000 0.310 182 I C 0.498 176.632 176.117 0.028 0.000 1.196 182 I CA -0.731 60.591 61.300 0.037 0.000 0.985 182 I CB 1.991 40.032 38.000 0.068 0.000 1.250 182 I HN 0.030 nan 8.210 nan 0.000 0.446 183 T N -1.281 113.288 114.554 0.025 0.000 2.828 183 T HA 0.285 4.635 4.350 0.001 0.000 0.290 183 T C 0.696 175.403 174.700 0.013 0.000 1.019 183 T CA -0.248 61.859 62.100 0.013 0.000 1.031 183 T CB 1.366 70.237 68.868 0.004 0.000 1.001 183 T HN 0.781 nan 8.240 nan 0.000 0.531 184 E N 0.620 120.822 120.200 0.004 0.000 2.153 184 E HA -0.113 4.238 4.350 0.001 0.000 0.194 184 E C 2.443 179.037 176.600 -0.011 0.000 0.988 184 E CA 1.160 57.559 56.400 -0.000 0.000 0.811 184 E CB -0.180 29.517 29.700 -0.006 0.000 0.746 184 E HN 0.657 nan 8.360 nan 0.000 0.466 185 S N 0.458 116.147 115.700 -0.019 0.000 2.365 185 S HA -0.177 4.294 4.470 0.001 0.000 0.225 185 S C 2.143 176.707 174.600 -0.060 0.000 1.039 185 S CA 1.695 59.872 58.200 -0.038 0.000 1.033 185 S CB -0.403 62.777 63.200 -0.034 0.000 0.887 185 S HN 0.320 nan 8.310 nan 0.000 0.447 186 T N 1.908 116.436 114.554 -0.044 0.000 2.777 186 T HA -0.035 4.316 4.350 0.001 0.000 0.266 186 T C 1.941 176.618 174.700 -0.040 0.000 1.040 186 T CA 1.084 63.139 62.100 -0.075 0.000 1.141 186 T CB -0.426 68.449 68.868 0.011 0.000 0.868 186 T HN 0.179 nan 8.240 nan 0.000 0.444 187 V N 1.645 121.585 119.914 0.044 0.000 2.287 187 V HA -0.230 3.891 4.120 0.001 0.000 0.248 187 V C 2.473 178.586 176.094 0.032 0.000 1.053 187 V CA 1.684 64.035 62.300 0.085 0.000 1.027 187 V CB -0.505 31.347 31.823 0.049 0.000 0.646 187 V HN 0.487 nan 8.190 nan 0.000 0.447 188 K N -0.398 119.987 120.400 -0.025 0.000 2.063 188 K HA -0.163 4.158 4.320 0.001 0.000 0.208 188 K C 2.068 178.599 176.600 -0.115 0.000 1.048 188 K CA 1.540 57.794 56.287 -0.055 0.000 0.928 188 K CB -0.505 31.959 32.500 -0.061 0.000 0.713 188 K HN 0.326 nan 8.250 nan 0.000 0.442 189 V N 1.267 121.066 119.914 -0.193 0.000 2.287 189 V HA -0.260 3.861 4.120 0.001 0.000 0.248 189 V C 2.219 178.082 176.094 -0.385 0.000 1.053 189 V CA 1.764 63.850 62.300 -0.357 0.000 1.027 189 V CB -0.584 31.006 31.823 -0.388 0.000 0.646 189 V HN 0.360 nan 8.190 nan 0.000 0.447 190 H N -0.658 118.368 119.070 -0.073 0.000 2.357 190 H HA -0.051 4.506 4.556 0.001 0.000 0.301 190 H C 2.381 177.718 175.328 0.015 0.000 1.082 190 H CA 1.693 57.755 56.048 0.024 0.000 1.342 190 H CB -0.401 29.388 29.762 0.044 0.000 1.389 190 H HN 0.306 nan 8.280 nan 0.000 0.511 191 V N 1.418 121.392 119.914 0.100 0.000 2.343 191 V HA -0.243 3.878 4.120 0.001 0.000 0.247 191 V C 2.381 178.488 176.094 0.022 0.000 1.051 191 V CA 1.711 64.045 62.300 0.057 0.000 1.036 191 V CB -0.312 31.529 31.823 0.029 0.000 0.654 191 V HN 0.361 nan 8.190 nan 0.000 0.451 192 K N -0.815 119.558 120.400 -0.046 0.000 2.026 192 K HA -0.169 4.152 4.320 0.001 0.000 0.208 192 K C 2.107 178.716 176.600 0.014 0.000 1.048 192 K CA 1.871 58.123 56.287 -0.059 0.000 0.929 192 K CB -0.363 32.054 32.500 -0.139 0.000 0.713 192 K HN 0.628 nan 8.250 nan 0.000 0.439 193 H N 0.212 119.296 119.070 0.022 0.000 2.321 193 H HA -0.111 4.445 4.556 0.001 0.000 0.300 193 H C 2.281 177.623 175.328 0.024 0.000 1.087 193 H CA 1.395 57.459 56.048 0.027 0.000 1.319 193 H CB 0.031 29.825 29.762 0.055 0.000 1.379 193 H HN 0.112 nan 8.280 nan 0.000 0.501 194 M N 1.010 120.718 119.600 0.180 0.000 2.080 194 M HA -0.167 4.314 4.480 0.001 0.000 0.260 194 M C 2.014 178.333 176.300 0.031 0.000 1.068 194 M CA 1.607 56.964 55.300 0.095 0.000 1.109 194 M CB -0.543 32.117 32.600 0.100 0.000 1.342 194 M HN 0.318 nan 8.290 nan 0.000 0.405 195 L N 0.040 121.279 121.223 0.027 0.000 2.046 195 L HA -0.238 4.103 4.340 0.001 0.000 0.208 195 L C 2.652 179.507 176.870 -0.025 0.000 1.077 195 L CA 1.487 56.320 54.840 -0.010 0.000 0.747 195 L CB -0.777 41.282 42.059 -0.001 0.000 0.896 195 L HN 0.379 nan 8.230 nan 0.000 0.432 196 K N 0.552 120.956 120.400 0.007 0.000 2.026 196 K HA -0.194 4.127 4.320 0.001 0.000 0.208 196 K C 2.131 178.719 176.600 -0.019 0.000 1.048 196 K CA 1.367 57.657 56.287 0.004 0.000 0.929 196 K CB 0.105 32.632 32.500 0.044 0.000 0.713 196 K HN 0.226 nan 8.250 nan 0.000 0.439 197 K N -0.226 120.165 120.400 -0.015 0.000 2.057 197 K HA -0.050 4.271 4.320 0.001 0.000 0.206 197 K C 1.957 178.501 176.600 -0.093 0.000 1.050 197 K CA 1.039 57.302 56.287 -0.041 0.000 0.935 197 K CB -0.025 32.460 32.500 -0.025 0.000 0.715 197 K HN 0.210 nan 8.250 nan 0.000 0.439 198 M N 0.923 120.443 119.600 -0.134 0.000 2.595 198 M HA -0.001 4.480 4.480 0.001 0.000 0.248 198 M C -0.219 175.921 176.300 -0.266 0.000 1.119 198 M CA 0.832 55.974 55.300 -0.263 0.000 1.079 198 M CB -0.619 31.771 32.600 -0.350 0.000 1.472 198 M HN 0.028 nan 8.290 nan 0.000 0.501 199 K N 0.614 120.920 120.400 -0.158 0.000 3.096 199 K HA -0.157 4.164 4.320 0.001 0.000 0.266 199 K C -0.767 175.752 176.600 -0.134 0.000 1.043 199 K CA 0.408 56.621 56.287 -0.123 0.000 0.758 199 K CB -2.572 29.862 32.500 -0.111 0.000 1.260 199 K HN 0.321 nan 8.250 nan 0.000 0.481 200 L N 0.543 121.687 121.223 -0.132 0.000 2.282 200 L HA 0.244 4.585 4.340 0.001 0.000 0.288 200 L C 1.534 178.378 176.870 -0.044 0.000 1.033 200 L CA -0.665 54.115 54.840 -0.099 0.000 0.807 200 L CB 1.246 43.242 42.059 -0.105 0.000 1.209 200 L HN 0.087 nan 8.230 nan 0.000 0.423 201 K N 1.034 121.420 120.400 -0.023 0.000 2.211 201 K HA -0.027 4.294 4.320 0.001 0.000 0.203 201 K C 0.485 177.086 176.600 0.001 0.000 1.050 201 K CA 0.844 57.126 56.287 -0.008 0.000 0.945 201 K CB 0.185 32.685 32.500 0.001 0.000 0.732 201 K HN 0.791 nan 8.250 nan 0.000 0.451 202 S N -1.815 113.890 115.700 0.008 0.000 2.643 202 S HA 0.341 4.812 4.470 0.001 0.000 0.270 202 S C 0.237 174.853 174.600 0.027 0.000 1.166 202 S CA -1.059 57.150 58.200 0.015 0.000 0.815 202 S CB 1.628 64.838 63.200 0.017 0.000 1.139 202 S HN -0.007 nan 8.310 nan 0.000 0.472 203 R N -0.148 120.368 120.500 0.027 0.000 2.096 203 R HA -0.007 4.334 4.340 0.001 0.000 0.235 203 R C 2.132 178.463 176.300 0.052 0.000 1.127 203 R CA 1.399 57.522 56.100 0.039 0.000 0.968 203 R CB -0.694 29.623 30.300 0.028 0.000 0.861 203 R HN 0.497 nan 8.270 nan 0.000 0.440 204 V N 1.018 120.957 119.914 0.042 0.000 2.453 204 V HA -0.209 3.912 4.120 0.001 0.000 0.247 204 V C 2.020 178.153 176.094 0.066 0.000 1.048 204 V CA 1.928 64.255 62.300 0.045 0.000 1.049 204 V CB -0.066 31.775 31.823 0.030 0.000 0.672 204 V HN 0.333 nan 8.190 nan 0.000 0.457 205 E N -0.214 120.025 120.200 0.065 0.000 2.153 205 E HA -0.150 4.201 4.350 0.001 0.000 0.194 205 E C 2.119 178.802 176.600 0.139 0.000 0.988 205 E CA 1.274 57.725 56.400 0.085 0.000 0.811 205 E CB -0.285 29.447 29.700 0.053 0.000 0.746 205 E HN 0.697 nan 8.360 nan 0.000 0.466 206 A N 0.825 123.720 122.820 0.126 0.000 1.929 206 A HA 0.001 4.321 4.320 0.001 0.000 0.216 206 A C 2.339 180.065 177.584 0.237 0.000 1.176 206 A CA 1.428 53.576 52.037 0.186 0.000 0.628 206 A CB -0.583 18.497 19.000 0.134 0.000 0.816 206 A HN 0.384 nan 8.150 nan 0.000 0.444 207 A N -0.533 122.386 122.820 0.165 0.000 1.930 207 A HA 0.062 4.383 4.320 0.001 0.000 0.217 207 A C 2.176 179.854 177.584 0.157 0.000 1.175 207 A CA 1.682 53.809 52.037 0.149 0.000 0.627 207 A CB -0.706 18.348 19.000 0.089 0.000 0.815 207 A HN 0.351 nan 8.150 nan 0.000 0.443 208 V N -2.246 117.757 119.914 0.149 0.000 2.379 208 V HA -0.215 3.906 4.120 0.001 0.000 0.245 208 V C 2.151 178.355 176.094 0.184 0.000 1.044 208 V CA 1.635 64.022 62.300 0.144 0.000 1.036 208 V CB -0.989 30.901 31.823 0.112 0.000 0.664 208 V HN 0.844 nan 8.190 nan 0.000 0.453 209 W N 0.822 122.155 121.300 0.054 0.000 2.332 209 W HA -0.223 4.438 4.660 0.002 0.000 0.321 209 W C 2.382 178.912 176.519 0.018 0.000 1.219 209 W CA 2.278 59.640 57.345 0.028 0.000 1.277 209 W CB -0.625 28.841 29.460 0.011 0.000 1.161 209 W HN 0.021 nan 8.180 nan 0.000 0.476 210 V N 0.255 120.216 119.914 0.079 0.000 2.380 210 V HA -0.371 3.749 4.120 0.001 0.000 0.251 210 V C 2.242 178.234 176.094 -0.169 0.000 1.063 210 V CA 2.504 64.727 62.300 -0.129 0.000 1.055 210 V CB -1.291 30.639 31.823 0.178 0.000 0.657 210 V HN 0.379 nan 8.190 nan 0.000 0.455 211 H N -0.372 118.633 119.070 -0.108 0.000 2.326 211 H HA -0.122 4.434 4.556 0.001 0.000 0.301 211 H C 2.390 177.626 175.328 -0.153 0.000 1.081 211 H CA 1.758 57.752 56.048 -0.090 0.000 1.334 211 H CB 0.093 29.837 29.762 -0.030 0.000 1.385 211 H HN 0.306 nan 8.280 nan 0.000 0.504 212 Q N 0.391 120.075 119.800 -0.193 0.000 2.050 212 Q HA -0.110 4.231 4.340 0.001 0.000 0.202 212 Q C 2.098 177.881 176.000 -0.361 0.000 0.980 212 Q CA 1.255 56.909 55.803 -0.247 0.000 0.840 212 Q CB -0.092 28.553 28.738 -0.155 0.000 0.898 212 Q HN 0.609 nan 8.270 nan 0.000 0.424 213 E N 0.536 120.410 120.200 -0.543 0.000 2.285 213 E HA -0.038 4.313 4.350 0.001 0.000 0.194 213 E C 0.202 176.532 176.600 -0.451 0.000 0.997 213 E CA 0.090 56.140 56.400 -0.584 0.000 0.845 213 E CB -0.005 29.073 29.700 -1.037 0.000 0.782 213 E HN 0.326 nan 8.360 nan 0.000 0.491 214 R N 0.362 120.612 120.500 -0.417 0.000 3.641 214 R HA -0.199 4.142 4.340 0.001 0.000 0.286 214 R C 1.599 177.719 176.300 -0.301 0.000 1.153 214 R CA 0.698 56.625 56.100 -0.288 0.000 0.775 214 R CB -2.690 27.474 30.300 -0.226 0.000 1.215 214 R HN 0.398 nan 8.270 nan 0.000 0.474 215 I N -2.830 117.445 120.570 -0.492 0.000 2.381 215 I HA -0.214 3.957 4.170 0.001 0.000 0.255 215 I C 0.523 176.361 176.117 -0.465 0.000 1.140 215 I CA 1.473 62.439 61.300 -0.557 0.000 1.404 215 I CB -0.154 37.373 38.000 -0.788 0.000 1.075 215 I HN -0.026 nan 8.210 nan 0.000 0.433 216 F N 0.000 119.912 119.950 -0.064 0.000 2.286 216 F HA 0.000 4.528 4.527 0.002 0.000 0.279 216 F CA 0.000 57.982 58.000 -0.031 0.000 1.383 216 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 216 F HN 0.000 nan 8.300 nan 0.000 0.574