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 2q2z_1_B DATA FIRST_RESID 18 DATA SEQUENCE NIQVVVRCRP FNLAERKASA HSIVECDPVR KEVSVRTGGL ADKSSRKTYT DATA SEQUENCE FDMVFGASTK QIDVYRSVVC PILDEVIMGY NCTIFAYGQT GTGKTFTMEG DATA SEQUENCE ERSPNEEYTW EEDPLAGIIP RTLHQIFEKL TDNGTEFSVK VSLLEIYNEE DATA SEQUENCE LFDLLNPSSD VSERLQMFDD PRNKRGVIIK GLEEITVHNK DEVYQILEKG DATA SEQUENCE AAKRTTAATL MNAYSSRSHS VFSVTIHMKE TTIDGEELVK IGKLNLVDLA DATA SEQUENCE GSENXXXXXX XXXXXXXXXN INQSLLTLGR VITALVERTP HVPYRESKLT DATA SEQUENCE RILQDSLGGR TRTSIIATIS PASLNLEETL STLEYAHRAK NILNK 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.499 175.510 -0.019 0.000 1.280 18 N CA 0.000 53.034 53.050 -0.027 0.000 0.885 18 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 19 I N 2.972 123.537 120.570 -0.008 0.000 3.221 19 I HA -0.233 3.938 4.170 0.001 0.000 0.337 19 I C 0.852 176.979 176.117 0.017 0.000 1.175 19 I CA 1.209 62.516 61.300 0.013 0.000 1.488 19 I CB 0.285 38.298 38.000 0.023 0.000 1.280 19 I HN 0.323 nan 8.210 nan 0.000 0.533 20 Q N 5.885 125.708 119.800 0.038 0.000 2.274 20 Q HA 0.460 4.801 4.340 0.001 0.000 0.256 20 Q C -1.512 174.540 176.000 0.088 0.000 0.927 20 Q CA -0.576 55.257 55.803 0.050 0.000 0.939 20 Q CB 1.341 30.106 28.738 0.045 0.000 1.201 20 Q HN 0.470 nan 8.270 nan 0.000 0.426 21 V N 4.862 124.841 119.914 0.110 0.000 2.588 21 V HA 0.534 4.655 4.120 0.001 0.000 0.304 21 V C -0.325 175.897 176.094 0.213 0.000 1.042 21 V CA -0.665 61.738 62.300 0.172 0.000 0.877 21 V CB 1.803 33.755 31.823 0.215 0.000 0.996 21 V HN 0.658 nan 8.190 nan 0.000 0.425 22 V N 2.834 122.846 119.914 0.163 0.000 3.040 22 V HA 0.863 4.984 4.120 0.001 0.000 0.312 22 V C -0.902 175.182 176.094 -0.016 0.000 1.115 22 V CA -0.830 61.532 62.300 0.103 0.000 0.998 22 V CB 2.139 34.052 31.823 0.150 0.000 1.042 22 V HN 0.465 nan 8.190 nan 0.000 0.433 23 V N 2.216 122.053 119.914 -0.128 0.000 2.628 23 V HA 0.685 4.806 4.120 0.001 0.000 0.306 23 V C -0.175 175.935 176.094 0.027 0.000 1.045 23 V CA -0.644 61.544 62.300 -0.188 0.000 0.905 23 V CB 1.895 33.417 31.823 -0.502 0.000 0.997 23 V HN 1.020 nan 8.190 nan 0.000 0.436 24 R N 3.335 123.859 120.500 0.040 0.000 2.473 24 R HA 0.458 4.799 4.340 0.001 0.000 0.303 24 R C -0.934 175.381 176.300 0.025 0.000 1.002 24 R CA -0.386 55.778 56.100 0.107 0.000 0.884 24 R CB 1.155 31.527 30.300 0.119 0.000 1.173 24 R HN 0.811 nan 8.270 nan 0.000 0.464 25 C N 5.898 125.207 119.300 0.015 0.000 2.415 25 C HA 0.471 4.932 4.460 0.001 0.000 0.369 25 C C 0.391 175.348 174.990 -0.054 0.000 1.279 25 C CA -0.670 58.322 59.018 -0.044 0.000 1.886 25 C CB -0.351 27.355 27.740 -0.057 0.000 2.468 25 C HN 0.923 nan 8.230 nan 0.000 0.553 26 R N 7.535 127.973 120.500 -0.104 0.000 2.349 26 R HA 0.675 5.016 4.340 0.001 0.000 0.299 26 R C -2.500 173.679 176.300 -0.202 0.000 1.027 26 R CA -1.169 54.855 56.100 -0.127 0.000 0.958 26 R CB 0.392 30.605 30.300 -0.145 0.000 1.047 26 R HN 0.558 nan 8.270 nan 0.000 0.468 27 P HA -0.010 nan 4.420 nan 0.000 0.275 27 P C -0.590 176.563 177.300 -0.245 0.000 1.270 27 P CA -0.281 62.708 63.100 -0.185 0.000 0.791 27 P CB 0.425 32.105 31.700 -0.033 0.000 1.089 28 F N -0.277 119.646 119.950 -0.045 0.000 2.331 28 F HA 0.101 4.629 4.527 0.002 0.000 0.293 28 F C 1.757 177.526 175.800 -0.052 0.000 1.277 28 F CA 0.408 58.380 58.000 -0.047 0.000 1.204 28 F CB -0.390 38.590 39.000 -0.033 0.000 1.374 28 F HN 0.377 nan 8.300 nan 0.000 0.520 29 N N -0.699 118.108 118.700 0.178 0.000 3.084 29 N HA 0.302 5.043 4.740 0.001 0.000 0.336 29 N C 0.319 175.867 175.510 0.064 0.000 1.391 29 N CA -0.647 52.444 53.050 0.069 0.000 0.712 29 N CB -0.014 38.489 38.487 0.027 0.000 1.248 29 N HN 0.477 nan 8.380 nan 0.000 0.545 30 L N -1.237 120.004 121.223 0.031 0.000 2.249 30 L HA 0.223 4.564 4.340 0.001 0.000 0.207 30 L C 1.971 178.850 176.870 0.016 0.000 1.090 30 L CA 0.882 55.733 54.840 0.018 0.000 0.802 30 L CB -0.419 41.645 42.059 0.009 0.000 0.947 30 L HN 0.718 nan 8.230 nan 0.000 0.453 31 A N 0.077 122.911 122.820 0.023 0.000 1.843 31 A HA -0.169 4.152 4.320 0.001 0.000 0.213 31 A C 1.950 179.549 177.584 0.025 0.000 1.202 31 A CA 1.060 53.109 52.037 0.020 0.000 0.607 31 A CB -0.363 18.650 19.000 0.022 0.000 0.847 31 A HN 0.349 nan 8.150 nan 0.000 0.445 32 E N -0.015 120.222 120.200 0.061 0.000 2.013 32 E HA -0.263 4.088 4.350 0.001 0.000 0.202 32 E C 2.277 178.837 176.600 -0.068 0.000 1.018 32 E CA 1.930 58.375 56.400 0.075 0.000 0.834 32 E CB -0.334 29.543 29.700 0.295 0.000 0.770 32 E HN 0.710 nan 8.360 nan 0.000 0.459 33 R N 0.946 121.376 120.500 -0.116 0.000 2.148 33 R HA -0.049 4.292 4.340 0.001 0.000 0.227 33 R C 1.781 178.007 176.300 -0.123 0.000 1.103 33 R CA 1.083 57.042 56.100 -0.235 0.000 0.983 33 R CB -0.181 30.014 30.300 -0.176 0.000 0.874 33 R HN -0.044 nan 8.270 nan 0.000 0.451 34 K N 0.762 121.126 120.400 -0.060 0.000 2.442 34 K HA 0.036 4.356 4.320 0.001 0.000 0.198 34 K C 0.472 177.049 176.600 -0.040 0.000 1.042 34 K CA 0.933 57.197 56.287 -0.039 0.000 0.958 34 K CB 0.402 32.891 32.500 -0.018 0.000 0.766 34 K HN 0.329 nan 8.250 nan 0.000 0.474 35 A N 0.853 123.644 122.820 -0.049 0.000 2.985 35 A HA 0.236 4.557 4.320 0.001 0.000 0.303 35 A C -0.416 177.139 177.584 -0.048 0.000 1.048 35 A CA -0.353 51.663 52.037 -0.035 0.000 1.016 35 A CB 0.294 19.287 19.000 -0.011 0.000 1.118 35 A HN 0.056 nan 8.150 nan 0.000 0.529 36 S N -0.084 115.570 115.700 -0.077 0.000 3.442 36 S HA -0.152 4.319 4.470 0.001 0.000 0.444 36 S C 0.468 175.007 174.600 -0.101 0.000 0.738 36 S CA 0.452 58.599 58.200 -0.088 0.000 1.342 36 S CB -0.968 62.194 63.200 -0.062 0.000 1.270 36 S HN 1.912 nan 8.310 nan 0.000 0.695 37 A N 4.717 127.342 122.820 -0.326 0.000 2.539 37 A HA 0.391 4.712 4.320 0.001 0.000 0.306 37 A C 0.677 178.053 177.584 -0.347 0.000 1.392 37 A CA -0.304 51.274 52.037 -0.765 0.000 1.060 37 A CB -0.141 17.795 19.000 -1.774 0.000 1.134 37 A HN 0.821 nan 8.150 nan 0.000 0.542 38 H N 2.253 121.213 119.070 -0.184 0.000 2.588 38 H HA 0.266 4.823 4.556 0.002 0.000 0.223 38 H C 0.243 175.655 175.328 0.141 0.000 1.804 38 H CA 0.127 56.169 56.048 -0.009 0.000 1.269 38 H CB -0.604 29.155 29.762 -0.005 0.000 1.670 38 H HN 0.471 nan 8.280 nan 0.000 0.539 39 S N 2.752 118.581 115.700 0.214 0.000 2.998 39 S HA -0.069 4.402 4.470 0.001 0.000 0.348 39 S C 1.190 175.841 174.600 0.085 0.000 1.210 39 S CA -0.497 57.862 58.200 0.265 0.000 1.118 39 S CB -0.965 62.419 63.200 0.305 0.000 0.832 39 S HN 0.652 nan 8.310 nan 0.000 0.516 40 I N 2.715 123.294 120.570 0.015 0.000 3.684 40 I HA 0.449 4.619 4.170 0.001 0.000 0.308 40 I C -0.199 175.936 176.117 0.031 0.000 1.263 40 I CA -0.468 60.850 61.300 0.030 0.000 1.174 40 I CB -0.290 37.723 38.000 0.022 0.000 1.021 40 I HN 0.335 nan 8.210 nan 0.000 0.451 41 V N 0.896 120.825 119.914 0.026 0.000 3.007 41 V HA 0.519 4.640 4.120 0.001 0.000 0.311 41 V C -0.825 175.286 176.094 0.028 0.000 1.120 41 V CA -0.499 61.813 62.300 0.020 0.000 0.980 41 V CB 2.784 34.597 31.823 -0.018 0.000 1.033 41 V HN 0.232 nan 8.190 nan 0.000 0.429 42 E N 1.928 122.148 120.200 0.035 0.000 2.409 42 E HA 0.251 4.601 4.350 0.001 0.000 0.259 42 E C -1.475 175.148 176.600 0.037 0.000 0.932 42 E CA -0.263 56.159 56.400 0.037 0.000 0.809 42 E CB 1.611 31.336 29.700 0.042 0.000 1.341 42 E HN 0.604 nan 8.360 nan 0.000 0.405 43 C N 2.388 121.704 119.300 0.025 0.000 2.225 43 C HA 0.145 4.606 4.460 0.001 0.000 0.437 43 C C 0.653 175.657 174.990 0.024 0.000 1.039 43 C CA -0.849 58.182 59.018 0.023 0.000 1.406 43 C CB -1.483 26.264 27.740 0.011 0.000 1.548 43 C HN 0.511 nan 8.230 nan 0.000 0.515 44 D N 2.988 123.405 120.400 0.029 0.000 2.367 44 D HA 0.124 4.765 4.640 0.001 0.000 0.255 44 D C -1.312 174.992 176.300 0.006 0.000 1.300 44 D CA -1.583 52.430 54.000 0.021 0.000 0.959 44 D CB 0.839 41.654 40.800 0.025 0.000 1.064 44 D HN 0.230 nan 8.370 nan 0.000 0.509 45 P HA -0.181 nan 4.420 nan 0.000 0.219 45 P C 1.322 178.599 177.300 -0.039 0.000 1.146 45 P CA 0.613 63.682 63.100 -0.052 0.000 0.808 45 P CB 0.242 31.920 31.700 -0.036 0.000 0.779 46 V N 0.369 120.276 119.914 -0.011 0.000 2.222 46 V HA -0.220 3.901 4.120 0.001 0.000 0.240 46 V C 2.374 178.466 176.094 -0.003 0.000 1.040 46 V CA 2.035 64.332 62.300 -0.005 0.000 0.988 46 V CB -1.321 30.504 31.823 0.004 0.000 0.633 46 V HN -0.030 nan 8.190 nan 0.000 0.452 47 R N 0.562 121.066 120.500 0.006 0.000 2.357 47 R HA -0.043 4.298 4.340 0.001 0.000 0.202 47 R C 0.855 177.168 176.300 0.022 0.000 1.047 47 R CA 0.512 56.620 56.100 0.012 0.000 1.034 47 R CB -0.631 29.678 30.300 0.016 0.000 0.875 47 R HN 0.563 nan 8.270 nan 0.000 0.473 48 K N 0.227 120.635 120.400 0.014 0.000 3.069 48 K HA -0.241 4.079 4.320 0.001 0.000 0.267 48 K C -0.846 175.813 176.600 0.098 0.000 1.082 48 K CA 1.510 57.812 56.287 0.026 0.000 0.782 48 K CB -1.296 31.220 32.500 0.027 0.000 1.230 48 K HN 0.608 nan 8.250 nan 0.000 0.488 49 E N -0.408 119.849 120.200 0.094 0.000 2.450 49 E HA 0.724 5.075 4.350 0.001 0.000 0.248 49 E C -0.602 176.085 176.600 0.146 0.000 0.930 49 E CA -1.186 55.310 56.400 0.160 0.000 0.854 49 E CB 1.999 31.767 29.700 0.113 0.000 1.355 49 E HN 0.016 nan 8.360 nan 0.000 0.402 50 V N -0.665 119.362 119.914 0.188 0.000 2.789 50 V HA 0.521 4.642 4.120 0.001 0.000 0.300 50 V C -1.749 174.446 176.094 0.168 0.000 1.184 50 V CA -0.244 62.148 62.300 0.153 0.000 0.930 50 V CB 1.847 33.745 31.823 0.123 0.000 1.041 50 V HN 0.616 nan 8.190 nan 0.000 0.430 51 S N 4.941 120.702 115.700 0.101 0.000 2.596 51 S HA 0.776 5.247 4.470 0.001 0.000 0.318 51 S C -0.678 173.964 174.600 0.071 0.000 1.097 51 S CA -0.409 57.833 58.200 0.069 0.000 1.080 51 S CB 1.445 64.663 63.200 0.031 0.000 0.991 51 S HN 0.908 nan 8.310 nan 0.000 0.471 52 V N 5.039 125.004 119.914 0.086 0.000 2.617 52 V HA 0.494 4.614 4.120 0.001 0.000 0.298 52 V C 0.527 176.654 176.094 0.056 0.000 1.048 52 V CA -0.730 61.620 62.300 0.083 0.000 0.964 52 V CB 1.535 33.438 31.823 0.133 0.000 1.004 52 V HN 0.717 nan 8.190 nan 0.000 0.466 53 R N 1.771 122.303 120.500 0.053 0.000 2.565 53 R HA 0.193 4.534 4.340 0.001 0.000 0.286 53 R C 1.457 177.787 176.300 0.050 0.000 1.256 53 R CA 0.341 56.471 56.100 0.049 0.000 1.238 53 R CB 0.661 30.995 30.300 0.057 0.000 1.153 53 R HN 1.037 nan 8.270 nan 0.000 0.553 54 T N -0.652 113.928 114.554 0.043 0.000 2.821 54 T HA 0.037 4.388 4.350 0.001 0.000 0.267 54 T C 0.862 175.584 174.700 0.037 0.000 1.046 54 T CA 0.998 63.123 62.100 0.042 0.000 1.139 54 T CB 0.264 69.155 68.868 0.038 0.000 0.871 54 T HN 0.484 nan 8.240 nan 0.000 0.454 55 G N -1.510 107.309 108.800 0.033 0.000 2.684 55 G HA2 0.579 4.540 3.960 0.001 0.000 0.290 55 G HA3 0.579 4.540 3.960 0.001 0.000 0.290 55 G C -0.008 174.910 174.900 0.029 0.000 1.425 55 G CA -0.217 44.901 45.100 0.030 0.000 0.822 55 G HN 1.087 nan 8.290 nan 0.000 0.482 56 G N -1.499 107.317 108.800 0.026 0.000 2.856 56 G HA2 0.260 4.221 3.960 0.001 0.000 0.674 56 G HA3 0.260 4.221 3.960 0.001 0.000 0.674 56 G C 0.127 175.045 174.900 0.031 0.000 1.519 56 G CA 0.225 45.339 45.100 0.023 0.000 0.940 56 G HN 1.786 nan 8.290 nan 0.000 0.564 57 L N -1.146 120.091 121.223 0.024 0.000 2.946 57 L HA 0.882 5.223 4.340 0.001 0.000 0.189 57 L C 2.434 179.323 176.870 0.032 0.000 1.249 57 L CA 1.024 55.881 54.840 0.028 0.000 1.098 57 L CB -0.924 41.143 42.059 0.013 0.000 2.064 57 L HN 1.525 nan 8.230 nan 0.000 0.522 58 A N -1.530 121.308 122.820 0.030 0.000 1.929 58 A HA -0.098 4.223 4.320 0.001 0.000 0.216 58 A C 1.851 179.447 177.584 0.020 0.000 1.176 58 A CA 1.227 53.282 52.037 0.030 0.000 0.628 58 A CB -0.954 18.064 19.000 0.031 0.000 0.816 58 A HN 0.883 nan 8.150 nan 0.000 0.444 59 D N -0.437 119.971 120.400 0.014 0.000 2.077 59 D HA -0.065 4.576 4.640 0.001 0.000 0.193 59 D C 0.564 176.870 176.300 0.009 0.000 0.989 59 D CA 1.052 55.058 54.000 0.010 0.000 0.831 59 D CB 0.099 40.902 40.800 0.006 0.000 0.979 59 D HN 0.256 nan 8.370 nan 0.000 0.449 60 K N 0.151 120.556 120.400 0.010 0.000 2.323 60 K HA 0.295 4.616 4.320 0.001 0.000 0.259 60 K C -0.777 175.831 176.600 0.012 0.000 0.947 60 K CA -0.364 55.928 56.287 0.008 0.000 0.819 60 K CB 2.099 34.603 32.500 0.006 0.000 1.109 60 K HN 0.068 nan 8.250 nan 0.000 0.429 61 S N 0.843 116.550 115.700 0.011 0.000 2.705 61 S HA 0.595 5.066 4.470 0.001 0.000 0.280 61 S C -1.416 173.189 174.600 0.008 0.000 1.174 61 S CA -0.661 57.548 58.200 0.014 0.000 0.823 61 S CB 1.683 64.896 63.200 0.021 0.000 1.162 61 S HN 0.408 nan 8.310 nan 0.000 0.487 62 S N 0.532 116.238 115.700 0.009 0.000 2.461 62 S HA 0.507 4.978 4.470 0.001 0.000 0.216 62 S C -0.340 174.260 174.600 0.001 0.000 1.201 62 S CA -0.963 57.237 58.200 0.000 0.000 1.171 62 S CB 0.511 63.712 63.200 0.001 0.000 1.169 62 S HN 0.792 nan 8.310 nan 0.000 0.456 63 R N 1.645 122.141 120.500 -0.007 0.000 2.650 63 R HA 0.568 4.909 4.340 0.001 0.000 0.232 63 R C -0.254 176.024 176.300 -0.037 0.000 1.247 63 R CA -0.814 55.281 56.100 -0.008 0.000 1.061 63 R CB 0.379 30.674 30.300 -0.007 0.000 1.279 63 R HN 0.355 nan 8.270 nan 0.000 0.549 64 K N 0.741 121.108 120.400 -0.055 0.000 2.656 64 K HA 0.226 4.547 4.320 0.001 0.000 0.253 64 K C -1.534 174.904 176.600 -0.269 0.000 1.002 64 K CA -0.215 55.974 56.287 -0.164 0.000 0.880 64 K CB 2.399 34.868 32.500 -0.052 0.000 1.232 64 K HN 0.511 nan 8.250 nan 0.000 0.456 65 T N 2.985 117.294 114.554 -0.407 0.000 2.797 65 T HA 0.538 4.889 4.350 0.001 0.000 0.279 65 T C -1.028 173.351 174.700 -0.535 0.000 0.991 65 T CA -0.346 61.563 62.100 -0.318 0.000 0.979 65 T CB 0.407 69.191 68.868 -0.141 0.000 0.943 65 T HN 0.237 nan 8.240 nan 0.000 0.444 66 Y N 0.596 120.898 120.300 0.003 0.000 2.485 66 Y HA 0.557 5.107 4.550 0.001 0.000 0.345 66 Y C 0.714 176.631 175.900 0.029 0.000 0.998 66 Y CA -1.013 57.024 58.100 -0.106 0.000 1.059 66 Y CB 2.048 40.573 38.460 0.110 0.000 1.234 66 Y HN 0.415 nan 8.280 nan 0.000 0.461 67 T N 3.646 118.194 114.554 -0.010 0.000 2.797 67 T HA 0.621 4.971 4.350 0.001 0.000 0.279 67 T C -1.090 173.515 174.700 -0.159 0.000 0.991 67 T CA -0.476 61.657 62.100 0.055 0.000 0.979 67 T CB 0.279 69.162 68.868 0.026 0.000 0.943 67 T HN 0.306 nan 8.240 nan 0.000 0.444 68 F N 0.438 120.456 119.950 0.114 0.000 2.639 68 F HA 0.424 4.952 4.527 0.001 0.000 0.339 68 F C 1.600 177.408 175.800 0.012 0.000 1.071 68 F CA -1.190 56.854 58.000 0.073 0.000 0.994 68 F CB 0.863 39.903 39.000 0.067 0.000 1.341 68 F HN 0.450 nan 8.300 nan 0.000 0.498 69 D N 0.094 120.598 120.400 0.174 0.000 2.097 69 D HA -0.060 4.581 4.640 0.001 0.000 0.195 69 D C 0.338 176.650 176.300 0.021 0.000 0.989 69 D CA 1.861 55.902 54.000 0.069 0.000 0.827 69 D CB 0.230 41.065 40.800 0.059 0.000 0.966 69 D HN 0.230 nan 8.370 nan 0.000 0.456 70 M N -0.391 119.204 119.600 -0.008 0.000 2.575 70 M HA 0.369 4.850 4.480 0.001 0.000 0.284 70 M C -1.374 174.779 176.300 -0.245 0.000 1.253 70 M CA -0.714 54.470 55.300 -0.195 0.000 0.861 70 M CB 3.788 36.190 32.600 -0.329 0.000 1.733 70 M HN -0.422 nan 8.290 nan 0.000 0.462 71 V N 2.046 121.710 119.914 -0.417 0.000 2.567 71 V HA 0.483 4.604 4.120 0.001 0.000 0.298 71 V C -1.556 174.298 176.094 -0.400 0.000 1.047 71 V CA -0.548 61.566 62.300 -0.310 0.000 0.880 71 V CB 1.835 33.604 31.823 -0.089 0.000 1.009 71 V HN 0.610 nan 8.190 nan 0.000 0.429 72 F N 2.736 122.685 119.950 -0.002 0.000 2.427 72 F HA 0.764 5.292 4.527 0.001 0.000 0.346 72 F C 1.028 176.824 175.800 -0.005 0.000 1.120 72 F CA -0.416 57.586 58.000 0.003 0.000 1.033 72 F CB 1.681 40.686 39.000 0.008 0.000 1.126 72 F HN 0.558 nan 8.300 nan 0.000 0.462 73 G N 0.774 109.678 108.800 0.173 0.000 2.522 73 G HA2 0.457 4.418 3.960 0.001 0.000 0.304 73 G HA3 0.457 4.418 3.960 0.001 0.000 0.304 73 G C 0.842 175.793 174.900 0.083 0.000 1.210 73 G CA -0.305 44.851 45.100 0.093 0.000 0.960 73 G HN 0.858 nan 8.290 nan 0.000 0.497 74 A N 0.086 122.930 122.820 0.039 0.000 1.940 74 A HA -0.182 4.139 4.320 0.001 0.000 0.221 74 A C 2.704 180.316 177.584 0.047 0.000 1.190 74 A CA 3.071 55.121 52.037 0.022 0.000 0.647 74 A CB -1.145 17.861 19.000 0.009 0.000 0.821 74 A HN 1.145 nan 8.150 nan 0.000 0.457 75 S N 0.366 116.102 115.700 0.060 0.000 2.456 75 S HA -0.200 4.271 4.470 0.001 0.000 0.232 75 S C 1.203 175.845 174.600 0.071 0.000 1.046 75 S CA 1.316 59.554 58.200 0.064 0.000 1.175 75 S CB -2.289 60.952 63.200 0.069 0.000 1.129 75 S HN 1.224 nan 8.310 nan 0.000 0.420 76 T N 2.411 117.024 114.554 0.099 0.000 2.288 76 T HA -0.052 4.299 4.350 0.001 0.000 0.190 76 T C 0.003 174.719 174.700 0.027 0.000 1.069 76 T CA 0.177 62.330 62.100 0.089 0.000 1.315 76 T CB -0.671 68.299 68.868 0.171 0.000 1.007 76 T HN 0.314 nan 8.240 nan 0.000 0.447 77 K N 3.253 123.658 120.400 0.008 0.000 2.098 77 K HA 0.187 4.507 4.320 0.001 0.000 0.257 77 K C 1.754 178.307 176.600 -0.078 0.000 0.999 77 K CA -0.826 55.452 56.287 -0.015 0.000 0.924 77 K CB 0.768 33.259 32.500 -0.015 0.000 1.028 77 K HN 0.571 nan 8.250 nan 0.000 0.466 78 Q N 0.919 120.653 119.800 -0.111 0.000 2.047 78 Q HA -0.247 4.093 4.340 0.001 0.000 0.211 78 Q C 1.952 177.887 176.000 -0.109 0.000 1.005 78 Q CA 1.731 57.433 55.803 -0.168 0.000 0.866 78 Q CB -0.717 27.881 28.738 -0.233 0.000 0.938 78 Q HN 0.656 nan 8.270 nan 0.000 0.414 79 I N 1.865 122.384 120.570 -0.085 0.000 2.181 79 I HA -0.328 3.843 4.170 0.001 0.000 0.247 79 I C 1.609 177.740 176.117 0.024 0.000 1.081 79 I CA 1.881 63.165 61.300 -0.027 0.000 1.340 79 I CB -0.249 37.724 38.000 -0.046 0.000 1.036 79 I HN 0.106 nan 8.210 nan 0.000 0.417 80 D N -0.108 120.281 120.400 -0.018 0.000 2.097 80 D HA -0.162 4.479 4.640 0.001 0.000 0.195 80 D C 2.409 178.661 176.300 -0.079 0.000 0.989 80 D CA 1.756 55.755 54.000 -0.002 0.000 0.827 80 D CB -0.462 40.348 40.800 0.017 0.000 0.966 80 D HN 0.319 nan 8.370 nan 0.000 0.456 81 V N 0.676 120.423 119.914 -0.279 0.000 2.252 81 V HA -0.303 3.818 4.120 0.001 0.000 0.249 81 V C 2.231 178.222 176.094 -0.172 0.000 1.056 81 V CA 1.699 63.696 62.300 -0.504 0.000 1.022 81 V CB -0.679 30.843 31.823 -0.501 0.000 0.641 81 V HN 0.204 nan 8.190 nan 0.000 0.445 82 Y N 1.159 121.359 120.300 -0.165 0.000 2.069 82 Y HA -0.362 4.189 4.550 0.001 0.000 0.278 82 Y C 2.707 178.585 175.900 -0.037 0.000 1.175 82 Y CA 2.386 60.432 58.100 -0.090 0.000 1.134 82 Y CB -0.185 38.223 38.460 -0.086 0.000 0.965 82 Y HN 0.169 nan 8.280 nan 0.000 0.498 83 R N -0.482 120.050 120.500 0.052 0.000 2.073 83 R HA -0.140 4.201 4.340 0.001 0.000 0.234 83 R C 2.455 178.746 176.300 -0.016 0.000 1.134 83 R CA 1.725 57.834 56.100 0.014 0.000 0.952 83 R CB -0.648 29.697 30.300 0.076 0.000 0.850 83 R HN 0.225 nan 8.270 nan 0.000 0.433 84 S N 0.182 115.914 115.700 0.054 0.000 2.359 84 S HA -0.114 4.356 4.470 0.001 0.000 0.224 84 S C 2.082 176.734 174.600 0.086 0.000 1.035 84 S CA 1.567 59.850 58.200 0.138 0.000 1.018 84 S CB -0.176 63.269 63.200 0.408 0.000 0.876 84 S HN 0.087 nan 8.310 nan 0.000 0.448 85 V N 0.595 120.529 119.914 0.033 0.000 2.490 85 V HA 0.060 4.181 4.120 0.001 0.000 0.238 85 V C 2.262 178.276 176.094 -0.134 0.000 1.056 85 V CA 0.743 63.040 62.300 -0.005 0.000 1.075 85 V CB -0.676 31.165 31.823 0.030 0.000 0.746 85 V HN 0.307 nan 8.190 nan 0.000 0.479 86 V N -0.935 118.793 119.914 -0.310 0.000 2.323 86 V HA -0.237 3.884 4.120 0.001 0.000 0.244 86 V C 2.573 178.376 176.094 -0.485 0.000 1.041 86 V CA 1.811 63.832 62.300 -0.466 0.000 1.025 86 V CB -0.668 30.719 31.823 -0.727 0.000 0.656 86 V HN 0.688 nan 8.190 nan 0.000 0.451 87 C N 0.806 119.751 119.300 -0.592 0.000 2.353 87 C HA -0.179 4.281 4.460 0.001 0.000 0.272 87 C C 0.656 175.558 174.990 -0.147 0.000 1.165 87 C CA 2.333 61.164 59.018 -0.310 0.000 1.786 87 C CB -1.640 26.006 27.740 -0.156 0.000 2.071 87 C HN 0.439 nan 8.230 nan 0.000 0.451 88 P HA -0.078 nan 4.420 nan 0.000 0.212 88 P C 1.761 179.024 177.300 -0.061 0.000 1.180 88 P CA 1.495 64.555 63.100 -0.066 0.000 0.906 88 P CB -0.341 31.326 31.700 -0.056 0.000 0.782 89 I N -1.300 119.224 120.570 -0.076 0.000 2.182 89 I HA -0.287 3.884 4.170 0.001 0.000 0.248 89 I C 2.303 178.397 176.117 -0.039 0.000 1.073 89 I CA 1.530 62.797 61.300 -0.056 0.000 1.335 89 I CB -0.986 36.971 38.000 -0.071 0.000 1.031 89 I HN -0.006 nan 8.210 nan 0.000 0.420 90 L N 1.147 122.334 121.223 -0.061 0.000 1.961 90 L HA -0.242 4.099 4.340 0.001 0.000 0.210 90 L C 2.219 179.083 176.870 -0.009 0.000 1.072 90 L CA 2.072 56.896 54.840 -0.026 0.000 0.749 90 L CB -1.321 40.729 42.059 -0.015 0.000 0.889 90 L HN 0.208 nan 8.230 nan 0.000 0.432 91 D N -0.352 120.041 120.400 -0.012 0.000 2.154 91 D HA -0.284 4.357 4.640 0.001 0.000 0.190 91 D C 2.091 178.411 176.300 0.034 0.000 1.003 91 D CA 1.720 55.722 54.000 0.003 0.000 0.849 91 D CB -0.050 40.750 40.800 -0.000 0.000 0.942 91 D HN 0.496 nan 8.370 nan 0.000 0.446 92 E N 0.167 120.390 120.200 0.039 0.000 2.049 92 E HA -0.181 4.170 4.350 0.001 0.000 0.198 92 E C 2.188 178.893 176.600 0.175 0.000 1.007 92 E CA 1.454 57.915 56.400 0.101 0.000 0.809 92 E CB 0.012 29.730 29.700 0.031 0.000 0.749 92 E HN 0.034 nan 8.360 nan 0.000 0.450 93 V N 1.070 121.040 119.914 0.093 0.000 2.252 93 V HA -0.318 3.803 4.120 0.001 0.000 0.249 93 V C 2.398 178.507 176.094 0.025 0.000 1.056 93 V CA 2.091 64.432 62.300 0.068 0.000 1.022 93 V CB -0.550 31.290 31.823 0.028 0.000 0.641 93 V HN 0.383 nan 8.190 nan 0.000 0.445 94 I N -0.893 119.682 120.570 0.007 0.000 2.181 94 I HA -0.405 3.765 4.170 0.001 0.000 0.247 94 I C 2.449 178.549 176.117 -0.029 0.000 1.081 94 I CA 2.160 63.445 61.300 -0.026 0.000 1.340 94 I CB -0.249 37.728 38.000 -0.038 0.000 1.036 94 I HN 0.310 nan 8.210 nan 0.000 0.417 95 M N -0.412 119.197 119.600 0.014 0.000 2.632 95 M HA -0.069 4.412 4.480 0.001 0.000 0.256 95 M C 1.286 177.469 176.300 -0.195 0.000 1.080 95 M CA 1.362 56.657 55.300 -0.009 0.000 1.084 95 M CB 0.107 32.805 32.600 0.162 0.000 1.439 95 M HN 0.477 nan 8.290 nan 0.000 0.509 96 G N -1.519 107.157 108.800 -0.207 0.000 2.175 96 G HA2 -0.211 3.750 3.960 0.001 0.000 0.182 96 G HA3 -0.211 3.750 3.960 0.001 0.000 0.182 96 G C -0.385 174.269 174.900 -0.409 0.000 1.003 96 G CA -0.721 44.185 45.100 -0.322 0.000 0.666 96 G HN 0.353 nan 8.290 nan 0.000 0.506 97 Y N 1.097 121.377 120.300 -0.032 0.000 2.316 97 Y HA 0.575 5.125 4.550 0.001 0.000 0.324 97 Y C 0.759 176.640 175.900 -0.031 0.000 1.267 97 Y CA -0.962 57.121 58.100 -0.029 0.000 1.311 97 Y CB 0.703 39.148 38.460 -0.025 0.000 1.267 97 Y HN 0.011 nan 8.280 nan 0.000 0.516 98 N N 1.344 120.142 118.700 0.162 0.000 2.425 98 N HA 0.381 5.122 4.740 0.001 0.000 0.268 98 N C -1.277 174.267 175.510 0.058 0.000 0.991 98 N CA -0.103 52.990 53.050 0.071 0.000 0.931 98 N CB 1.154 39.667 38.487 0.043 0.000 1.130 98 N HN 0.497 nan 8.380 nan 0.000 0.493 99 C N 0.490 119.806 119.300 0.027 0.000 2.719 99 C HA 0.705 5.166 4.460 0.001 0.000 0.327 99 C C 0.417 175.386 174.990 -0.035 0.000 1.238 99 C CA -0.527 58.491 59.018 0.001 0.000 1.727 99 C CB 1.959 29.697 27.740 -0.003 0.000 2.256 99 C HN 0.550 nan 8.230 nan 0.000 0.489 100 T N 1.425 115.940 114.554 -0.065 0.000 2.971 100 T HA 0.601 4.952 4.350 0.001 0.000 0.304 100 T C -1.150 173.437 174.700 -0.189 0.000 1.038 100 T CA -0.084 61.917 62.100 -0.165 0.000 1.007 100 T CB 0.849 69.570 68.868 -0.245 0.000 1.055 100 T HN 0.464 nan 8.240 nan 0.000 0.451 101 I N 3.488 123.922 120.570 -0.227 0.000 2.410 101 I HA 0.479 4.650 4.170 0.001 0.000 0.286 101 I C -0.939 175.071 176.117 -0.180 0.000 1.009 101 I CA -0.604 60.620 61.300 -0.127 0.000 1.111 101 I CB 1.148 39.121 38.000 -0.045 0.000 1.262 101 I HN 0.474 nan 8.210 nan 0.000 0.443 102 F N 4.383 124.374 119.950 0.068 0.000 2.403 102 F HA 0.730 5.258 4.527 0.002 0.000 0.326 102 F C 0.534 176.388 175.800 0.090 0.000 1.081 102 F CA -0.573 57.480 58.000 0.087 0.000 1.041 102 F CB 1.634 40.698 39.000 0.106 0.000 1.234 102 F HN 0.371 nan 8.300 nan 0.000 0.503 103 A N 2.915 125.928 122.820 0.322 0.000 2.332 103 A HA 0.580 4.901 4.320 0.001 0.000 0.300 103 A C -2.067 175.637 177.584 0.199 0.000 1.153 103 A CA -0.484 51.672 52.037 0.199 0.000 0.764 103 A CB 0.294 19.360 19.000 0.109 0.000 1.174 103 A HN 0.679 nan 8.150 nan 0.000 0.467 104 Y N 1.955 122.280 120.300 0.042 0.000 2.409 104 Y HA 0.687 5.238 4.550 0.001 0.000 0.343 104 Y C 0.261 176.110 175.900 -0.084 0.000 0.973 104 Y CA 0.375 58.446 58.100 -0.049 0.000 1.064 104 Y CB 1.932 40.327 38.460 -0.108 0.000 1.207 104 Y HN 1.242 nan 8.280 nan 0.000 0.452 105 G N 4.522 112.808 108.800 -0.857 0.000 2.316 105 G HA2 0.174 4.135 3.960 0.001 0.000 0.296 105 G HA3 0.174 4.135 3.960 0.001 0.000 0.296 105 G C -2.148 172.446 174.900 -0.511 0.000 1.399 105 G CA -1.106 43.671 45.100 -0.538 0.000 0.833 105 G HN 0.767 nan 8.290 nan 0.000 0.565 106 Q N -0.101 119.513 119.800 -0.310 0.000 2.312 106 Q HA 0.492 4.833 4.340 0.001 0.000 0.236 106 Q C -0.010 175.883 176.000 -0.177 0.000 0.965 106 Q CA -0.096 55.568 55.803 -0.230 0.000 0.894 106 Q CB 0.657 29.304 28.738 -0.151 0.000 1.225 106 Q HN 0.456 nan 8.270 nan 0.000 0.478 107 T N 1.524 115.990 114.554 -0.146 0.000 2.934 107 T HA 0.242 4.593 4.350 0.001 0.000 0.306 107 T C 0.584 175.231 174.700 -0.088 0.000 1.042 107 T CA 1.275 63.309 62.100 -0.110 0.000 1.145 107 T CB -0.070 68.743 68.868 -0.092 0.000 0.982 107 T HN 0.924 nan 8.240 nan 0.000 0.544 108 G N 2.526 111.280 108.800 -0.075 0.000 2.225 108 G HA2 -0.242 3.719 3.960 0.001 0.000 0.264 108 G HA3 -0.242 3.719 3.960 0.001 0.000 0.264 108 G C 0.527 175.378 174.900 -0.080 0.000 1.060 108 G CA 0.506 45.565 45.100 -0.068 0.000 0.833 108 G HN 1.159 nan 8.290 nan 0.000 0.498 109 T N -3.876 110.629 114.554 -0.082 0.000 3.144 109 T HA 0.533 4.884 4.350 0.001 0.000 0.290 109 T C 1.796 176.461 174.700 -0.060 0.000 0.966 109 T CA 1.333 63.380 62.100 -0.088 0.000 0.907 109 T CB 0.721 69.531 68.868 -0.097 0.000 1.152 109 T HN 2.144 nan 8.240 nan 0.000 0.532 110 G N 1.809 110.592 108.800 -0.028 0.000 2.144 110 G HA2 -0.243 3.718 3.960 0.001 0.000 0.218 110 G HA3 -0.243 3.718 3.960 0.001 0.000 0.218 110 G C 0.792 175.741 174.900 0.081 0.000 0.988 110 G CA 0.274 45.408 45.100 0.057 0.000 0.659 110 G HN 0.500 nan 8.290 nan 0.000 0.522 111 K N -0.430 119.983 120.400 0.022 0.000 2.097 111 K HA -0.045 4.276 4.320 0.001 0.000 0.206 111 K C 2.357 178.978 176.600 0.036 0.000 1.049 111 K CA 1.790 58.086 56.287 0.016 0.000 0.933 111 K CB -0.119 32.366 32.500 -0.024 0.000 0.717 111 K HN 0.386 nan 8.250 nan 0.000 0.442 112 T N 0.136 114.720 114.554 0.051 0.000 3.051 112 T HA -0.012 4.339 4.350 0.001 0.000 0.255 112 T C 1.219 175.967 174.700 0.080 0.000 1.085 112 T CA 0.183 62.313 62.100 0.049 0.000 1.109 112 T CB -0.088 68.803 68.868 0.039 0.000 0.921 112 T HN 0.136 nan 8.240 nan 0.000 0.488 113 F N 2.362 122.288 119.950 -0.039 0.000 2.128 113 F HA -0.058 4.470 4.527 0.002 0.000 0.295 113 F C 2.375 178.146 175.800 -0.047 0.000 1.100 113 F CA 1.186 59.162 58.000 -0.041 0.000 1.260 113 F CB -0.746 38.229 39.000 -0.043 0.000 1.009 113 F HN -0.002 nan 8.300 nan 0.000 0.476 114 T N 0.907 115.457 114.554 -0.008 0.000 2.881 114 T HA -0.135 4.216 4.350 0.001 0.000 0.270 114 T C 1.839 176.467 174.700 -0.120 0.000 1.068 114 T CA 1.583 63.619 62.100 -0.107 0.000 1.131 114 T CB -0.100 68.761 68.868 -0.011 0.000 0.871 114 T HN 0.216 nan 8.240 nan 0.000 0.479 115 M N -0.260 119.293 119.600 -0.078 0.000 2.514 115 M HA 0.247 4.728 4.480 0.001 0.000 0.258 115 M C 1.529 177.759 176.300 -0.116 0.000 1.159 115 M CA 0.830 56.085 55.300 -0.076 0.000 1.116 115 M CB 0.094 32.676 32.600 -0.029 0.000 1.333 115 M HN 0.276 nan 8.290 nan 0.000 0.487 116 E N 0.109 120.236 120.200 -0.121 0.000 2.406 116 E HA 0.336 4.687 4.350 0.001 0.000 0.204 116 E C 0.724 177.229 176.600 -0.157 0.000 0.820 116 E CA 0.276 56.595 56.400 -0.134 0.000 1.136 116 E CB 0.851 30.499 29.700 -0.088 0.000 1.129 116 E HN 0.402 nan 8.360 nan 0.000 0.530 117 G N 2.018 110.697 108.800 -0.202 0.000 2.829 117 G HA2 -0.217 3.743 3.960 0.001 0.000 0.628 117 G HA3 -0.217 3.743 3.960 0.001 0.000 0.628 117 G C -0.643 174.211 174.900 -0.077 0.000 1.412 117 G CA -0.323 44.588 45.100 -0.315 0.000 0.864 117 G HN 0.123 nan 8.290 nan 0.000 0.544 118 E N -0.137 120.060 120.200 -0.004 0.000 2.281 118 E HA 0.681 5.032 4.350 0.001 0.000 0.257 118 E C -0.169 176.477 176.600 0.077 0.000 0.971 118 E CA -1.218 55.245 56.400 0.106 0.000 0.839 118 E CB 1.171 31.007 29.700 0.226 0.000 1.238 118 E HN 0.359 nan 8.360 nan 0.000 0.412 119 R N 0.531 121.090 120.500 0.099 0.000 2.368 119 R HA 0.349 4.690 4.340 0.001 0.000 0.302 119 R C -0.460 175.899 176.300 0.098 0.000 1.002 119 R CA -0.614 55.549 56.100 0.104 0.000 0.929 119 R CB 1.292 31.672 30.300 0.134 0.000 1.073 119 R HN 0.425 nan 8.270 nan 0.000 0.464 120 S N 4.654 120.409 115.700 0.091 0.000 2.560 120 S HA 0.129 4.600 4.470 0.001 0.000 0.284 120 S C -1.854 172.820 174.600 0.124 0.000 1.327 120 S CA -0.673 57.593 58.200 0.110 0.000 1.055 120 S CB 0.194 63.479 63.200 0.142 0.000 0.868 120 S HN 0.383 nan 8.310 nan 0.000 0.506 121 P HA 0.057 nan 4.420 nan 0.000 0.270 121 P C 0.130 177.477 177.300 0.079 0.000 1.223 121 P CA -0.136 63.014 63.100 0.082 0.000 0.785 121 P CB 0.208 31.945 31.700 0.063 0.000 0.923 122 N N 1.272 120.008 118.700 0.059 0.000 2.756 122 N HA -0.172 4.568 4.740 0.001 0.000 0.248 122 N C -0.052 175.479 175.510 0.036 0.000 1.062 122 N CA 0.942 54.017 53.050 0.042 0.000 0.696 122 N CB -1.157 37.348 38.487 0.030 0.000 0.946 122 N HN 0.607 nan 8.380 nan 0.000 0.548 123 E N -1.097 119.132 120.200 0.049 0.000 2.609 123 E HA -0.330 4.021 4.350 0.001 0.000 0.253 123 E C 0.948 177.552 176.600 0.007 0.000 1.237 123 E CA 1.208 57.630 56.400 0.038 0.000 0.720 123 E CB -0.656 29.057 29.700 0.023 0.000 1.300 123 E HN 0.805 nan 8.360 nan 0.000 0.420 124 E N -0.418 119.789 120.200 0.012 0.000 2.268 124 E HA -0.140 4.211 4.350 0.001 0.000 0.195 124 E C 0.093 176.509 176.600 -0.308 0.000 0.995 124 E CA 0.910 57.244 56.400 -0.111 0.000 0.836 124 E CB 0.228 29.883 29.700 -0.075 0.000 0.763 124 E HN 0.334 nan 8.360 nan 0.000 0.491 125 Y N -0.409 119.876 120.300 -0.024 0.000 2.605 125 Y HA 0.257 4.807 4.550 0.001 0.000 0.343 125 Y C 0.201 176.062 175.900 -0.064 0.000 1.036 125 Y CA -0.761 57.310 58.100 -0.048 0.000 1.065 125 Y CB 1.987 40.419 38.460 -0.047 0.000 1.288 125 Y HN -0.161 nan 8.280 nan 0.000 0.481 126 T N -0.812 113.784 114.554 0.071 0.000 2.929 126 T HA 0.100 4.451 4.350 0.001 0.000 0.284 126 T C 1.034 175.668 174.700 -0.109 0.000 1.014 126 T CA -0.741 61.324 62.100 -0.058 0.000 1.051 126 T CB 0.696 69.488 68.868 -0.126 0.000 1.028 126 T HN 0.950 nan 8.240 nan 0.000 0.485 127 W N 3.856 125.012 121.300 -0.240 0.000 2.290 127 W HA -0.274 4.387 4.660 0.002 0.000 0.328 127 W C 1.048 177.482 176.519 -0.142 0.000 1.272 127 W CA 2.077 59.266 57.345 -0.259 0.000 1.262 127 W CB -0.793 28.303 29.460 -0.607 0.000 1.151 127 W HN 0.918 nan 8.180 nan 0.000 0.473 128 E N 0.545 119.852 120.200 -1.489 0.000 2.510 128 E HA -0.157 4.194 4.350 0.001 0.000 0.202 128 E C 1.234 177.406 176.600 -0.714 0.000 1.072 128 E CA 1.263 56.808 56.400 -1.424 0.000 0.883 128 E CB -0.284 28.594 29.700 -1.370 0.000 0.818 128 E HN 0.540 nan 8.360 nan 0.000 0.548 129 E N 0.381 120.337 120.200 -0.407 0.000 2.606 129 E HA 0.007 4.358 4.350 0.001 0.000 0.224 129 E C -0.280 176.192 176.600 -0.213 0.000 0.930 129 E CA -0.225 56.031 56.400 -0.240 0.000 1.125 129 E CB 0.600 30.247 29.700 -0.088 0.000 1.123 129 E HN 0.034 nan 8.360 nan 0.000 0.522 130 D N 2.145 122.434 120.400 -0.185 0.000 2.346 130 D HA -0.018 4.623 4.640 0.001 0.000 0.267 130 D C -1.499 174.634 176.300 -0.278 0.000 1.320 130 D CA -1.594 52.255 54.000 -0.251 0.000 0.951 130 D CB 1.145 41.903 40.800 -0.070 0.000 1.079 130 D HN 0.049 nan 8.370 nan 0.000 0.509 131 P HA -0.153 nan 4.420 nan 0.000 0.220 131 P C 1.415 178.593 177.300 -0.203 0.000 1.144 131 P CA 0.707 63.634 63.100 -0.289 0.000 0.800 131 P CB 0.352 31.846 31.700 -0.343 0.000 0.772 132 L N -1.673 119.443 121.223 -0.179 0.000 2.611 132 L HA 0.221 4.562 4.340 0.001 0.000 0.229 132 L C 1.082 177.830 176.870 -0.203 0.000 1.137 132 L CA -0.459 54.314 54.840 -0.112 0.000 0.901 132 L CB -0.263 41.805 42.059 0.016 0.000 1.098 132 L HN -0.130 nan 8.230 nan 0.000 0.456 133 A N -0.131 122.578 122.820 -0.185 0.000 2.366 133 A HA 0.574 4.895 4.320 0.001 0.000 0.272 133 A C 0.567 178.008 177.584 -0.238 0.000 1.135 133 A CA 0.024 51.963 52.037 -0.163 0.000 0.804 133 A CB 0.439 19.398 19.000 -0.068 0.000 1.064 133 A HN 0.238 nan 8.150 nan 0.000 0.499 134 G N 0.518 109.165 108.800 -0.254 0.000 2.532 134 G HA2 0.437 4.398 3.960 0.001 0.000 0.291 134 G HA3 0.437 4.398 3.960 0.001 0.000 0.291 134 G C 1.004 175.809 174.900 -0.159 0.000 1.349 134 G CA -0.534 44.412 45.100 -0.257 0.000 1.038 134 G HN 0.646 nan 8.290 nan 0.000 0.518 135 I N -0.274 120.236 120.570 -0.100 0.000 2.065 135 I HA -0.319 3.852 4.170 0.001 0.000 0.236 135 I C 2.751 178.835 176.117 -0.054 0.000 1.028 135 I CA 1.542 62.840 61.300 -0.003 0.000 1.299 135 I CB -0.412 37.600 38.000 0.020 0.000 1.015 135 I HN 0.409 nan 8.210 nan 0.000 0.396 136 I N 0.470 120.948 120.570 -0.154 0.000 2.091 136 I HA -0.282 3.889 4.170 0.001 0.000 0.240 136 I C -0.337 175.656 176.117 -0.207 0.000 1.046 136 I CA 2.005 63.138 61.300 -0.278 0.000 1.306 136 I CB -1.943 35.716 38.000 -0.568 0.000 1.018 136 I HN 0.233 nan 8.210 nan 0.000 0.404 137 P HA -0.192 nan 4.420 nan 0.000 0.212 137 P C 1.395 178.741 177.300 0.077 0.000 1.178 137 P CA 1.706 64.793 63.100 -0.022 0.000 0.915 137 P CB -0.333 31.397 31.700 0.050 0.000 0.788 138 R N -0.469 119.999 120.500 -0.052 0.000 2.154 138 R HA -0.143 4.198 4.340 0.001 0.000 0.236 138 R C 2.344 178.582 176.300 -0.102 0.000 1.121 138 R CA 2.296 58.265 56.100 -0.219 0.000 0.915 138 R CB -2.366 27.505 30.300 -0.714 0.000 0.856 138 R HN 0.211 nan 8.270 nan 0.000 0.431 139 T N 2.268 116.810 114.554 -0.020 0.000 2.718 139 T HA -0.196 4.155 4.350 0.001 0.000 0.266 139 T C 2.028 176.759 174.700 0.052 0.000 1.033 139 T CA 1.708 63.896 62.100 0.147 0.000 1.151 139 T CB -0.294 68.654 68.868 0.133 0.000 0.853 139 T HN 0.174 nan 8.240 nan 0.000 0.466 140 L N -0.519 120.721 121.223 0.028 0.000 2.007 140 L HA -0.043 4.298 4.340 0.001 0.000 0.205 140 L C 2.508 179.379 176.870 0.002 0.000 1.073 140 L CA 1.708 56.536 54.840 -0.020 0.000 0.744 140 L CB -0.606 41.468 42.059 0.026 0.000 0.898 140 L HN 0.307 nan 8.230 nan 0.000 0.435 141 H N -0.442 118.697 119.070 0.115 0.000 2.353 141 H HA -0.216 4.341 4.556 0.002 0.000 0.298 141 H C 2.358 177.730 175.328 0.073 0.000 1.103 141 H CA 1.805 57.962 56.048 0.182 0.000 1.293 141 H CB 0.212 30.076 29.762 0.169 0.000 1.372 141 H HN 0.231 nan 8.280 nan 0.000 0.501 142 Q N 0.176 120.036 119.800 0.100 0.000 2.084 142 Q HA -0.125 4.216 4.340 0.001 0.000 0.202 142 Q C 2.703 178.682 176.000 -0.035 0.000 0.978 142 Q CA 1.430 57.269 55.803 0.061 0.000 0.844 142 Q CB -0.227 28.594 28.738 0.138 0.000 0.898 142 Q HN 0.582 nan 8.270 nan 0.000 0.426 143 I N 0.404 120.906 120.570 -0.115 0.000 2.087 143 I HA -0.336 3.835 4.170 0.001 0.000 0.240 143 I C 2.061 178.085 176.117 -0.155 0.000 1.054 143 I CA 1.520 62.690 61.300 -0.218 0.000 1.311 143 I CB -0.360 37.425 38.000 -0.358 0.000 1.024 143 I HN 0.082 nan 8.210 nan 0.000 0.402 144 F N 0.716 120.698 119.950 0.053 0.000 2.134 144 F HA -0.190 4.337 4.527 0.001 0.000 0.299 144 F C 2.589 178.385 175.800 -0.007 0.000 1.097 144 F CA 1.109 59.168 58.000 0.098 0.000 1.264 144 F CB -1.071 37.987 39.000 0.098 0.000 1.001 144 F HN 0.091 nan 8.300 nan 0.000 0.479 145 E N 0.896 121.124 120.200 0.047 0.000 2.000 145 E HA -0.201 4.150 4.350 0.001 0.000 0.199 145 E C 2.218 178.831 176.600 0.021 0.000 1.011 145 E CA 1.160 57.568 56.400 0.014 0.000 0.836 145 E CB -0.516 29.177 29.700 -0.011 0.000 0.778 145 E HN 0.325 nan 8.360 nan 0.000 0.462 146 K N 0.319 120.713 120.400 -0.010 0.000 2.090 146 K HA -0.192 4.129 4.320 0.001 0.000 0.218 146 K C 1.993 178.539 176.600 -0.091 0.000 1.055 146 K CA 1.287 57.548 56.287 -0.043 0.000 0.941 146 K CB -0.423 32.042 32.500 -0.059 0.000 0.722 146 K HN 0.205 nan 8.250 nan 0.000 0.458 147 L N 1.117 122.223 121.223 -0.194 0.000 2.848 147 L HA 0.048 4.389 4.340 0.001 0.000 0.240 147 L C 1.800 178.670 176.870 -0.000 0.000 1.232 147 L CA -0.126 54.528 54.840 -0.310 0.000 1.031 147 L CB 0.160 41.595 42.059 -1.039 0.000 1.338 147 L HN 0.158 nan 8.230 nan 0.000 0.509 148 T N 0.616 115.229 114.554 0.098 0.000 2.977 148 T HA -0.121 4.230 4.350 0.001 0.000 0.271 148 T C 0.696 175.487 174.700 0.151 0.000 1.105 148 T CA 1.983 64.190 62.100 0.179 0.000 1.116 148 T CB -0.063 68.874 68.868 0.114 0.000 0.878 148 T HN 0.748 nan 8.240 nan 0.000 0.509 149 D N -1.371 119.095 120.400 0.111 0.000 3.478 149 D HA -0.032 4.609 4.640 0.001 0.000 0.329 149 D C 0.788 177.125 176.300 0.062 0.000 1.124 149 D CA 0.048 54.102 54.000 0.091 0.000 0.888 149 D CB -1.534 39.306 40.800 0.066 0.000 1.789 149 D HN 0.308 nan 8.370 nan 0.000 0.318 150 N N 2.011 120.739 118.700 0.047 0.000 2.348 150 N HA -0.023 4.718 4.740 0.001 0.000 0.185 150 N C 1.673 177.203 175.510 0.033 0.000 1.019 150 N CA 2.162 55.226 53.050 0.023 0.000 0.880 150 N CB -0.254 38.229 38.487 -0.008 0.000 0.965 150 N HN 0.670 nan 8.380 nan 0.000 0.437 151 G N -1.669 107.165 108.800 0.056 0.000 2.336 151 G HA2 -0.190 3.771 3.960 0.001 0.000 0.194 151 G HA3 -0.190 3.771 3.960 0.001 0.000 0.194 151 G C -0.007 174.940 174.900 0.078 0.000 0.999 151 G CA 0.155 45.290 45.100 0.058 0.000 0.669 151 G HN 0.553 nan 8.290 nan 0.000 0.482 152 T N 0.869 115.477 114.554 0.090 0.000 2.904 152 T HA 0.574 4.925 4.350 0.001 0.000 0.290 152 T C -0.382 174.473 174.700 0.259 0.000 1.018 152 T CA -0.129 62.046 62.100 0.126 0.000 1.075 152 T CB 2.444 71.353 68.868 0.068 0.000 0.986 152 T HN 0.183 nan 8.240 nan 0.000 0.523 153 E N 1.520 121.865 120.200 0.242 0.000 2.133 153 E HA 0.541 4.892 4.350 0.001 0.000 0.274 153 E C -1.043 175.767 176.600 0.351 0.000 0.930 153 E CA -1.046 55.505 56.400 0.251 0.000 0.770 153 E CB 0.248 30.023 29.700 0.124 0.000 1.104 153 E HN 0.576 nan 8.360 nan 0.000 0.403 154 F N 0.833 120.841 119.950 0.096 0.000 2.849 154 F HA 0.856 5.384 4.527 0.001 0.000 0.341 154 F C -0.365 175.522 175.800 0.146 0.000 1.185 154 F CA -1.003 57.072 58.000 0.124 0.000 1.007 154 F CB 1.247 40.324 39.000 0.128 0.000 1.454 154 F HN 0.323 nan 8.300 nan 0.000 0.518 155 S N -0.048 115.818 115.700 0.277 0.000 2.586 155 S HA 0.650 5.121 4.470 0.001 0.000 0.277 155 S C -2.222 172.542 174.600 0.273 0.000 1.131 155 S CA -0.746 57.547 58.200 0.154 0.000 0.848 155 S CB 1.252 64.488 63.200 0.060 0.000 1.091 155 S HN 1.014 nan 8.310 nan 0.000 0.453 156 V N 2.158 122.210 119.914 0.230 0.000 2.577 156 V HA 0.630 4.751 4.120 0.001 0.000 0.303 156 V C -0.573 175.576 176.094 0.092 0.000 1.042 156 V CA -0.598 61.804 62.300 0.171 0.000 0.872 156 V CB 1.845 33.745 31.823 0.129 0.000 0.998 156 V HN 0.918 nan 8.190 nan 0.000 0.423 157 K N 2.908 123.345 120.400 0.061 0.000 2.324 157 K HA 0.780 5.101 4.320 0.001 0.000 0.253 157 K C -0.863 175.724 176.600 -0.021 0.000 0.932 157 K CA -0.695 55.596 56.287 0.006 0.000 0.799 157 K CB 2.633 35.131 32.500 -0.003 0.000 1.154 157 K HN 0.633 nan 8.250 nan 0.000 0.425 158 V N -1.190 118.676 119.914 -0.080 0.000 2.769 158 V HA 0.696 4.817 4.120 0.001 0.000 0.312 158 V C -0.423 175.469 176.094 -0.335 0.000 1.058 158 V CA -0.416 61.748 62.300 -0.228 0.000 0.952 158 V CB 1.845 33.554 31.823 -0.191 0.000 1.019 158 V HN 0.628 nan 8.190 nan 0.000 0.445 159 S N 2.810 118.194 115.700 -0.525 0.000 2.536 159 S HA 0.777 5.248 4.470 0.001 0.000 0.287 159 S C -1.107 173.191 174.600 -0.504 0.000 1.101 159 S CA -0.440 57.536 58.200 -0.375 0.000 0.950 159 S CB 1.607 64.684 63.200 -0.206 0.000 1.056 159 S HN 0.889 nan 8.310 nan 0.000 0.481 160 L N 4.435 125.500 121.223 -0.263 0.000 2.637 160 L HA 0.547 4.888 4.340 0.001 0.000 0.241 160 L C -1.225 175.649 176.870 0.006 0.000 1.398 160 L CA -0.425 54.340 54.840 -0.126 0.000 0.895 160 L CB 0.610 42.633 42.059 -0.059 0.000 1.183 160 L HN 0.564 nan 8.230 nan 0.000 0.497 161 L N 2.141 123.373 121.223 0.015 0.000 2.313 161 L HA 0.401 4.742 4.340 0.001 0.000 0.282 161 L C -0.081 176.868 176.870 0.132 0.000 1.092 161 L CA 0.578 55.459 54.840 0.067 0.000 0.831 161 L CB 0.593 42.674 42.059 0.037 0.000 1.159 161 L HN 0.457 nan 8.230 nan 0.000 0.442 162 E N 5.211 125.537 120.200 0.209 0.000 2.234 162 E HA 0.446 4.797 4.350 0.001 0.000 0.266 162 E C -1.080 175.740 176.600 0.367 0.000 0.877 162 E CA -0.588 55.976 56.400 0.272 0.000 0.758 162 E CB 2.114 31.988 29.700 0.291 0.000 1.170 162 E HN 0.508 nan 8.360 nan 0.000 0.415 163 I N 2.986 123.741 120.570 0.309 0.000 2.331 163 I HA 0.258 4.428 4.170 0.001 0.000 0.292 163 I C -1.016 175.312 176.117 0.351 0.000 0.998 163 I CA -0.655 60.843 61.300 0.331 0.000 1.267 163 I CB 0.608 38.777 38.000 0.282 0.000 1.386 163 I HN 0.481 nan 8.210 nan 0.000 0.476 164 Y N 6.648 127.155 120.300 0.345 0.000 2.317 164 Y HA 0.267 4.818 4.550 0.001 0.000 0.325 164 Y C 0.172 176.229 175.900 0.261 0.000 1.066 164 Y CA -1.152 57.105 58.100 0.262 0.000 1.203 164 Y CB 0.916 39.562 38.460 0.310 0.000 1.127 164 Y HN 0.729 nan 8.280 nan 0.000 0.451 165 N N 3.782 122.360 118.700 -0.203 0.000 2.780 165 N HA -0.189 4.552 4.740 0.001 0.000 0.247 165 N C -0.445 175.101 175.510 0.060 0.000 1.076 165 N CA 1.282 54.285 53.050 -0.078 0.000 0.688 165 N CB -0.506 38.013 38.487 0.053 0.000 0.957 165 N HN 0.753 nan 8.380 nan 0.000 0.551 166 E N -1.787 118.448 120.200 0.058 0.000 2.883 166 E HA -0.252 4.099 4.350 0.001 0.000 0.271 166 E C -0.860 175.765 176.600 0.042 0.000 1.049 166 E CA 1.593 58.024 56.400 0.052 0.000 0.817 166 E CB -1.354 28.362 29.700 0.027 0.000 1.407 166 E HN 0.823 nan 8.360 nan 0.000 0.434 167 E N -0.269 119.983 120.200 0.087 0.000 2.248 167 E HA 0.523 4.874 4.350 0.001 0.000 0.267 167 E C -0.031 176.462 176.600 -0.178 0.000 0.877 167 E CA -0.793 55.575 56.400 -0.053 0.000 0.759 167 E CB 1.451 31.143 29.700 -0.013 0.000 1.182 167 E HN -0.031 nan 8.360 nan 0.000 0.418 168 L N 2.206 123.210 121.223 -0.366 0.000 2.343 168 L HA 0.581 4.922 4.340 0.001 0.000 0.275 168 L C -0.662 175.838 176.870 -0.618 0.000 1.056 168 L CA -0.578 54.081 54.840 -0.301 0.000 0.804 168 L CB 0.430 42.413 42.059 -0.128 0.000 1.203 168 L HN 0.420 nan 8.230 nan 0.000 0.440 169 F N -0.200 119.803 119.950 0.089 0.000 2.561 169 F HA 0.306 4.833 4.527 0.001 0.000 0.313 169 F C -0.331 175.503 175.800 0.058 0.000 1.126 169 F CA -0.902 57.144 58.000 0.076 0.000 0.918 169 F CB 1.774 40.844 39.000 0.117 0.000 1.199 169 F HN 0.370 nan 8.300 nan 0.000 0.444 170 D N 3.001 123.518 120.400 0.196 0.000 2.317 170 D HA 0.222 4.863 4.640 0.001 0.000 0.234 170 D C 0.237 176.599 176.300 0.102 0.000 1.112 170 D CA -0.130 53.932 54.000 0.103 0.000 0.840 170 D CB 1.322 42.154 40.800 0.054 0.000 1.078 170 D HN 0.348 nan 8.370 nan 0.000 0.486 171 L N 3.560 124.832 121.223 0.081 0.000 2.477 171 L HA 0.165 4.506 4.340 0.001 0.000 0.220 171 L C 1.506 178.389 176.870 0.022 0.000 1.106 171 L CA 0.727 55.603 54.840 0.060 0.000 0.851 171 L CB -0.323 41.789 42.059 0.089 0.000 0.994 171 L HN 0.564 nan 8.230 nan 0.000 0.462 172 L N -1.505 119.718 121.223 0.001 0.000 2.766 172 L HA 0.188 4.529 4.340 0.001 0.000 0.242 172 L C 0.834 177.695 176.870 -0.015 0.000 1.136 172 L CA 0.014 54.844 54.840 -0.016 0.000 0.933 172 L CB -0.001 42.032 42.059 -0.042 0.000 1.241 172 L HN 0.193 nan 8.230 nan 0.000 0.522 173 N N 3.044 121.741 118.700 -0.004 0.000 2.448 173 N HA 0.101 4.842 4.740 0.001 0.000 0.250 173 N C -1.707 173.803 175.510 -0.000 0.000 1.136 173 N CA -1.311 51.738 53.050 -0.001 0.000 0.953 173 N CB 1.043 39.534 38.487 0.007 0.000 1.251 173 N HN -0.036 nan 8.380 nan 0.000 0.502 174 P HA 0.055 nan 4.420 nan 0.000 0.249 174 P C 0.178 177.477 177.300 -0.003 0.000 1.241 174 P CA 0.335 63.432 63.100 -0.006 0.000 0.781 174 P CB 0.395 32.090 31.700 -0.008 0.000 1.088 175 S N -0.948 114.753 115.700 0.001 0.000 2.524 175 S HA 0.094 4.565 4.470 0.001 0.000 0.216 175 S C 0.997 175.600 174.600 0.005 0.000 0.987 175 S CA 0.015 58.217 58.200 0.002 0.000 0.909 175 S CB -0.034 63.168 63.200 0.004 0.000 0.781 175 S HN 0.388 nan 8.310 nan 0.000 0.521 176 S N 1.791 117.495 115.700 0.007 0.000 2.667 176 S HA 0.494 4.965 4.470 0.001 0.000 0.292 176 S C -1.858 172.748 174.600 0.009 0.000 1.126 176 S CA -1.003 57.204 58.200 0.011 0.000 0.881 176 S CB 1.629 64.841 63.200 0.020 0.000 1.132 176 S HN 0.267 nan 8.310 nan 0.000 0.492 177 D N 1.202 121.608 120.400 0.009 0.000 2.181 177 D HA 0.271 4.912 4.640 0.001 0.000 0.248 177 D C 2.048 178.357 176.300 0.016 0.000 1.020 177 D CA -0.502 53.497 54.000 -0.002 0.000 0.891 177 D CB 1.732 42.525 40.800 -0.012 0.000 1.187 177 D HN 0.679 nan 8.370 nan 0.000 0.443 178 V N 0.995 120.903 119.914 -0.011 0.000 2.252 178 V HA -0.386 3.735 4.120 0.001 0.000 0.255 178 V C 2.427 178.585 176.094 0.105 0.000 1.071 178 V CA 2.987 65.286 62.300 -0.002 0.000 1.050 178 V CB -1.797 29.916 31.823 -0.182 0.000 0.654 178 V HN 0.808 nan 8.190 nan 0.000 0.448 179 S N 0.789 116.511 115.700 0.038 0.000 2.478 179 S HA -0.281 4.190 4.470 0.001 0.000 0.256 179 S C 0.855 175.548 174.600 0.154 0.000 1.003 179 S CA 1.783 60.036 58.200 0.088 0.000 0.976 179 S CB -1.118 62.098 63.200 0.026 0.000 0.751 179 S HN 0.889 nan 8.310 nan 0.000 0.513 180 E N 1.506 121.792 120.200 0.143 0.000 2.014 180 E HA 0.322 4.673 4.350 0.001 0.000 0.275 180 E C 0.028 176.653 176.600 0.041 0.000 0.997 180 E CA -0.445 56.004 56.400 0.082 0.000 0.804 180 E CB 0.744 30.474 29.700 0.049 0.000 1.090 180 E HN 0.484 nan 8.360 nan 0.000 0.401 181 R N 1.981 122.429 120.500 -0.086 0.000 2.726 181 R HA 0.431 4.772 4.340 0.001 0.000 0.272 181 R C -0.088 176.094 176.300 -0.197 0.000 1.097 181 R CA -0.258 55.629 56.100 -0.356 0.000 1.198 181 R CB 0.486 30.545 30.300 -0.401 0.000 1.114 181 R HN 0.323 nan 8.270 nan 0.000 0.550 182 L N 0.246 121.333 121.223 -0.227 0.000 2.286 182 L HA 0.416 4.757 4.340 0.001 0.000 0.265 182 L C -0.355 176.411 176.870 -0.173 0.000 1.012 182 L CA -1.040 53.718 54.840 -0.136 0.000 0.818 182 L CB 1.713 43.712 42.059 -0.100 0.000 1.337 182 L HN 0.457 nan 8.230 nan 0.000 0.438 183 Q N 1.768 121.463 119.800 -0.175 0.000 2.266 183 Q HA 0.698 5.039 4.340 0.001 0.000 0.261 183 Q C -0.848 174.765 176.000 -0.646 0.000 0.985 183 Q CA -0.561 55.011 55.803 -0.385 0.000 0.873 183 Q CB 2.603 31.122 28.738 -0.366 0.000 1.306 183 Q HN 0.557 nan 8.270 nan 0.000 0.447 184 M N 1.393 120.512 119.600 -0.801 0.000 2.321 184 M HA 0.696 5.177 4.480 0.001 0.000 0.315 184 M C -1.914 173.891 176.300 -0.825 0.000 1.052 184 M CA -0.480 54.427 55.300 -0.656 0.000 0.936 184 M CB 1.240 33.673 32.600 -0.277 0.000 1.639 184 M HN 0.577 nan 8.290 nan 0.000 0.433 185 F N -0.142 119.806 119.950 -0.004 0.000 2.620 185 F HA 0.547 5.074 4.527 0.001 0.000 0.320 185 F C -0.547 175.252 175.800 -0.001 0.000 1.069 185 F CA -0.944 57.055 58.000 -0.001 0.000 0.953 185 F CB 1.003 40.002 39.000 -0.002 0.000 1.322 185 F HN 0.490 nan 8.300 nan 0.000 0.479 186 D N 0.510 121.028 120.400 0.196 0.000 2.351 186 D HA 0.084 4.725 4.640 0.001 0.000 0.251 186 D C -0.592 175.767 176.300 0.097 0.000 1.137 186 D CA -0.021 54.042 54.000 0.106 0.000 0.879 186 D CB 0.803 41.647 40.800 0.074 0.000 1.181 186 D HN 0.393 nan 8.370 nan 0.000 0.448 187 D N 2.974 123.413 120.400 0.066 0.000 2.416 187 D HA 0.050 4.691 4.640 0.001 0.000 0.240 187 D C -1.381 174.936 176.300 0.028 0.000 1.250 187 D CA -1.994 52.035 54.000 0.048 0.000 0.967 187 D CB 0.809 41.630 40.800 0.034 0.000 1.059 187 D HN 0.049 nan 8.370 nan 0.000 0.512 188 P HA -0.266 nan 4.420 nan 0.000 0.219 188 P C 0.948 178.253 177.300 0.008 0.000 1.147 188 P CA 1.292 64.399 63.100 0.013 0.000 0.821 188 P CB 0.292 31.993 31.700 0.002 0.000 0.771 189 R N 0.641 121.145 120.500 0.008 0.000 2.155 189 R HA -0.078 4.263 4.340 0.001 0.000 0.215 189 R C 0.896 177.198 176.300 0.003 0.000 1.123 189 R CA 1.454 57.556 56.100 0.005 0.000 0.882 189 R CB -1.279 29.024 30.300 0.005 0.000 0.789 189 R HN 0.373 nan 8.270 nan 0.000 0.452 190 N N 1.296 119.997 118.700 0.002 0.000 2.434 190 N HA 0.093 4.833 4.740 0.001 0.000 0.272 190 N C -0.175 175.332 175.510 -0.004 0.000 1.040 190 N CA -0.412 52.636 53.050 -0.004 0.000 0.956 190 N CB 1.207 39.688 38.487 -0.009 0.000 1.108 190 N HN -0.100 nan 8.380 nan 0.000 0.481 191 K N 0.968 121.364 120.400 -0.006 0.000 2.525 191 K HA 0.012 4.333 4.320 0.001 0.000 0.192 191 K C 0.947 177.532 176.600 -0.026 0.000 1.029 191 K CA 0.228 56.511 56.287 -0.006 0.000 1.029 191 K CB -0.113 32.389 32.500 0.002 0.000 0.814 191 K HN 0.640 nan 8.250 nan 0.000 0.503 192 R N -0.568 119.906 120.500 -0.043 0.000 2.334 192 R HA 0.123 4.464 4.340 0.001 0.000 0.216 192 R C 0.192 176.449 176.300 -0.072 0.000 0.905 192 R CA 0.231 56.279 56.100 -0.086 0.000 1.064 192 R CB 0.213 30.458 30.300 -0.091 0.000 1.046 192 R HN 0.116 nan 8.270 nan 0.000 0.508 193 G N -0.010 108.769 108.800 -0.035 0.000 2.735 193 G HA2 0.571 4.532 3.960 0.001 0.000 0.301 193 G HA3 0.571 4.532 3.960 0.001 0.000 0.301 193 G C -1.512 173.390 174.900 0.004 0.000 1.279 193 G CA -0.435 44.655 45.100 -0.016 0.000 1.019 193 G HN 0.025 nan 8.290 nan 0.000 0.497 194 V N -0.352 119.571 119.914 0.015 0.000 3.188 194 V HA 0.571 4.692 4.120 0.001 0.000 0.305 194 V C -1.364 174.760 176.094 0.051 0.000 1.232 194 V CA -0.719 61.600 62.300 0.033 0.000 1.043 194 V CB 2.369 34.198 31.823 0.011 0.000 1.068 194 V HN 0.572 nan 8.190 nan 0.000 0.439 195 I N 3.229 123.853 120.570 0.091 0.000 2.533 195 I HA 0.522 4.693 4.170 0.001 0.000 0.290 195 I C -0.792 175.395 176.117 0.116 0.000 1.056 195 I CA -0.654 60.719 61.300 0.122 0.000 1.057 195 I CB 1.645 39.753 38.000 0.180 0.000 1.240 195 I HN 0.351 nan 8.210 nan 0.000 0.423 196 I N 5.492 126.101 120.570 0.066 0.000 2.359 196 I HA 0.302 4.473 4.170 0.001 0.000 0.294 196 I C 0.413 176.576 176.117 0.077 0.000 0.987 196 I CA -0.544 60.766 61.300 0.017 0.000 1.225 196 I CB 1.038 39.031 38.000 -0.011 0.000 1.366 196 I HN 0.435 nan 8.210 nan 0.000 0.466 197 K N 5.105 125.561 120.400 0.094 0.000 2.292 197 K HA 0.629 4.950 4.320 0.001 0.000 0.270 197 K C 0.632 177.270 176.600 0.064 0.000 1.062 197 K CA 0.105 56.477 56.287 0.142 0.000 0.916 197 K CB 0.255 32.943 32.500 0.313 0.000 1.166 197 K HN 0.864 nan 8.250 nan 0.000 0.458 198 G N 3.137 111.963 108.800 0.044 0.000 2.380 198 G HA2 -0.197 3.764 3.960 0.001 0.000 0.197 198 G HA3 -0.197 3.764 3.960 0.001 0.000 0.197 198 G C -0.461 174.447 174.900 0.013 0.000 1.001 198 G CA -0.334 44.781 45.100 0.025 0.000 0.668 198 G HN 0.535 nan 8.290 nan 0.000 0.483 199 L N 2.497 123.726 121.223 0.010 0.000 2.700 199 L HA 0.424 4.765 4.340 0.001 0.000 0.272 199 L C 0.258 177.123 176.870 -0.008 0.000 1.176 199 L CA -0.064 54.776 54.840 -0.001 0.000 0.961 199 L CB 0.235 42.290 42.059 -0.006 0.000 1.249 199 L HN 0.186 nan 8.230 nan 0.000 0.487 200 E N 4.495 124.687 120.200 -0.014 0.000 2.316 200 E HA 0.174 4.525 4.350 0.001 0.000 0.275 200 E C -0.491 176.084 176.600 -0.042 0.000 1.029 200 E CA 0.080 56.467 56.400 -0.021 0.000 0.871 200 E CB 0.490 30.179 29.700 -0.018 0.000 1.022 200 E HN 0.466 nan 8.360 nan 0.000 0.418 201 E N 2.979 123.156 120.200 -0.038 0.000 2.102 201 E HA 0.240 4.591 4.350 0.001 0.000 0.263 201 E C -0.466 176.105 176.600 -0.049 0.000 0.894 201 E CA -0.772 55.596 56.400 -0.053 0.000 0.746 201 E CB 0.949 30.627 29.700 -0.036 0.000 1.129 201 E HN 0.243 nan 8.360 nan 0.000 0.416 202 I N 2.653 123.183 120.570 -0.068 0.000 2.471 202 I HA 0.037 4.207 4.170 0.001 0.000 0.286 202 I C 0.696 176.772 176.117 -0.068 0.000 1.079 202 I CA 0.007 61.271 61.300 -0.059 0.000 1.398 202 I CB 0.806 38.772 38.000 -0.056 0.000 1.403 202 I HN 0.312 nan 8.210 nan 0.000 0.530 203 T N 5.918 120.416 114.554 -0.093 0.000 2.889 203 T HA 0.456 4.806 4.350 0.001 0.000 0.291 203 T C -0.045 174.446 174.700 -0.349 0.000 0.995 203 T CA -0.372 61.629 62.100 -0.165 0.000 1.092 203 T CB 0.953 69.766 68.868 -0.092 0.000 0.954 203 T HN 0.261 nan 8.240 nan 0.000 0.506 204 V N 4.995 124.782 119.914 -0.213 0.000 2.305 204 V HA 0.195 4.316 4.120 0.001 0.000 0.275 204 V C 0.794 176.858 176.094 -0.050 0.000 1.020 204 V CA -0.738 61.506 62.300 -0.094 0.000 0.811 204 V CB 0.562 32.517 31.823 0.219 0.000 1.031 204 V HN 0.941 nan 8.190 nan 0.000 0.439 205 H N 3.114 122.203 119.070 0.031 0.000 2.524 205 H HA 0.069 4.626 4.556 0.001 0.000 0.282 205 H C 0.571 175.663 175.328 -0.392 0.000 1.016 205 H CA 0.926 56.897 56.048 -0.129 0.000 1.270 205 H CB 0.261 29.960 29.762 -0.105 0.000 1.394 205 H HN 0.794 nan 8.280 nan 0.000 0.568 206 N N -0.653 117.817 118.700 -0.384 0.000 3.046 206 N HA -0.001 4.740 4.740 0.001 0.000 0.243 206 N C 0.169 175.474 175.510 -0.343 0.000 1.452 206 N CA -0.881 51.736 53.050 -0.722 0.000 0.882 206 N CB 1.171 39.467 38.487 -0.319 0.000 1.425 206 N HN -0.092 nan 8.380 nan 0.000 0.517 207 K N -0.843 119.453 120.400 -0.173 0.000 2.574 207 K HA -0.033 4.287 4.320 0.001 0.000 0.193 207 K C -0.717 176.134 176.600 0.418 0.000 1.035 207 K CA 1.001 57.571 56.287 0.471 0.000 0.982 207 K CB -0.241 32.518 32.500 0.432 0.000 0.795 207 K HN 0.498 nan 8.250 nan 0.000 0.491 208 D N 1.503 122.033 120.400 0.216 0.000 2.360 208 D HA -0.022 4.619 4.640 0.001 0.000 0.210 208 D C 0.719 177.143 176.300 0.205 0.000 1.047 208 D CA 0.498 54.637 54.000 0.232 0.000 0.854 208 D CB 0.480 41.360 40.800 0.134 0.000 0.936 208 D HN 0.569 nan 8.370 nan 0.000 0.514 209 E N 0.339 120.638 120.200 0.165 0.000 2.473 209 E HA 0.026 4.377 4.350 0.001 0.000 0.204 209 E C 2.010 178.653 176.600 0.072 0.000 0.994 209 E CA -0.011 56.454 56.400 0.109 0.000 0.945 209 E CB 0.388 30.130 29.700 0.070 0.000 0.990 209 E HN 0.016 nan 8.360 nan 0.000 0.493 210 V N 1.383 121.363 119.914 0.109 0.000 2.214 210 V HA -0.379 3.742 4.120 0.001 0.000 0.247 210 V C 2.132 178.092 176.094 -0.222 0.000 1.051 210 V CA 2.279 64.570 62.300 -0.015 0.000 1.003 210 V CB -0.668 31.179 31.823 0.040 0.000 0.635 210 V HN 0.344 nan 8.190 nan 0.000 0.447 211 Y N 1.069 120.976 120.300 -0.656 0.000 2.096 211 Y HA -0.383 4.168 4.550 0.001 0.000 0.276 211 Y C 2.800 178.495 175.900 -0.342 0.000 1.209 211 Y CA 3.020 60.641 58.100 -0.798 0.000 1.137 211 Y CB -0.511 37.254 38.460 -1.159 0.000 0.956 211 Y HN 0.590 nan 8.280 nan 0.000 0.506 212 Q N -0.282 119.404 119.800 -0.191 0.000 2.297 212 Q HA -0.122 4.219 4.340 0.001 0.000 0.204 212 Q C 2.219 178.118 176.000 -0.169 0.000 0.962 212 Q CA 1.303 57.003 55.803 -0.172 0.000 0.879 212 Q CB -0.192 28.538 28.738 -0.014 0.000 0.947 212 Q HN 0.687 nan 8.270 nan 0.000 0.462 213 I N 0.612 121.102 120.570 -0.134 0.000 2.179 213 I HA -0.332 3.839 4.170 0.001 0.000 0.242 213 I C 2.102 178.159 176.117 -0.100 0.000 1.088 213 I CA 0.983 62.234 61.300 -0.080 0.000 1.357 213 I CB -0.160 37.823 38.000 -0.029 0.000 1.051 213 I HN 0.253 nan 8.210 nan 0.000 0.409 214 L N 0.087 121.206 121.223 -0.172 0.000 1.989 214 L HA -0.252 4.089 4.340 0.001 0.000 0.211 214 L C 2.441 179.192 176.870 -0.199 0.000 1.071 214 L CA 1.569 56.307 54.840 -0.170 0.000 0.749 214 L CB -1.059 40.835 42.059 -0.275 0.000 0.890 214 L HN 0.240 nan 8.230 nan 0.000 0.431 215 E N 0.700 120.703 120.200 -0.328 0.000 2.197 215 E HA -0.287 4.063 4.350 0.001 0.000 0.205 215 E C 1.969 178.488 176.600 -0.134 0.000 1.029 215 E CA 1.625 57.869 56.400 -0.261 0.000 0.828 215 E CB -0.263 29.263 29.700 -0.290 0.000 0.737 215 E HN 0.549 nan 8.360 nan 0.000 0.464 216 K N -0.431 119.907 120.400 -0.104 0.000 2.365 216 K HA 0.012 4.333 4.320 0.001 0.000 0.197 216 K C 2.047 178.621 176.600 -0.043 0.000 1.042 216 K CA 0.831 57.082 56.287 -0.061 0.000 0.987 216 K CB 0.225 32.697 32.500 -0.047 0.000 0.779 216 K HN 0.148 nan 8.250 nan 0.000 0.484 217 G N 1.445 110.222 108.800 -0.038 0.000 2.441 217 G HA2 -0.054 3.907 3.960 0.001 0.000 0.212 217 G HA3 -0.054 3.907 3.960 0.001 0.000 0.212 217 G C 1.701 176.593 174.900 -0.013 0.000 1.164 217 G CA 0.579 45.677 45.100 -0.004 0.000 0.811 217 G HN 0.271 nan 8.290 nan 0.000 0.535 218 A N 1.540 124.337 122.820 -0.038 0.000 1.883 218 A HA 0.196 4.517 4.320 0.001 0.000 0.217 218 A C 2.805 180.365 177.584 -0.040 0.000 1.186 218 A CA 2.460 54.474 52.037 -0.038 0.000 0.624 218 A CB -1.036 17.925 19.000 -0.066 0.000 0.822 218 A HN 0.816 nan 8.150 nan 0.000 0.444 219 A N -0.158 122.632 122.820 -0.050 0.000 1.852 219 A HA -0.297 4.024 4.320 0.001 0.000 0.217 219 A C 2.111 179.663 177.584 -0.053 0.000 1.215 219 A CA 2.511 54.520 52.037 -0.048 0.000 0.641 219 A CB -0.818 18.154 19.000 -0.047 0.000 0.838 219 A HN 0.515 nan 8.150 nan 0.000 0.450 220 K N -0.879 119.490 120.400 -0.052 0.000 2.173 220 K HA -0.165 4.156 4.320 0.001 0.000 0.207 220 K C 2.213 178.756 176.600 -0.095 0.000 1.046 220 K CA 1.713 57.961 56.287 -0.064 0.000 0.929 220 K CB -0.144 32.331 32.500 -0.040 0.000 0.720 220 K HN 0.440 nan 8.250 nan 0.000 0.453 221 R N -1.028 119.433 120.500 -0.065 0.000 2.236 221 R HA -0.021 4.320 4.340 0.001 0.000 0.208 221 R C 1.686 177.914 176.300 -0.119 0.000 1.036 221 R CA 1.170 57.228 56.100 -0.070 0.000 1.001 221 R CB 0.134 30.452 30.300 0.030 0.000 0.896 221 R HN 0.145 nan 8.270 nan 0.000 0.464 222 T N -0.616 113.879 114.554 -0.099 0.000 2.978 222 T HA -0.073 4.278 4.350 0.001 0.000 0.262 222 T C 1.765 176.378 174.700 -0.145 0.000 1.063 222 T CA 1.620 63.662 62.100 -0.096 0.000 1.140 222 T CB 0.109 68.939 68.868 -0.063 0.000 0.886 222 T HN 0.464 nan 8.240 nan 0.000 0.470 223 T N 0.069 114.525 114.554 -0.164 0.000 3.023 223 T HA 0.243 4.594 4.350 0.001 0.000 0.266 223 T C 2.213 176.734 174.700 -0.298 0.000 1.093 223 T CA 0.783 62.774 62.100 -0.182 0.000 1.129 223 T CB -0.296 68.486 68.868 -0.143 0.000 0.899 223 T HN 0.245 nan 8.240 nan 0.000 0.491 224 A N 1.681 124.253 122.820 -0.414 0.000 1.930 224 A HA 0.407 4.728 4.320 0.001 0.000 0.217 224 A C 2.739 179.798 177.584 -0.876 0.000 1.175 224 A CA 1.559 53.117 52.037 -0.798 0.000 0.627 224 A CB -1.233 17.209 19.000 -0.930 0.000 0.815 224 A HN 0.701 nan 8.150 nan 0.000 0.443 225 A N -0.711 121.820 122.820 -0.482 0.000 1.897 225 A HA -0.005 4.316 4.320 0.001 0.000 0.215 225 A C 2.302 179.759 177.584 -0.211 0.000 1.181 225 A CA 2.102 53.983 52.037 -0.260 0.000 0.620 225 A CB -1.196 17.744 19.000 -0.101 0.000 0.821 225 A HN 0.448 nan 8.150 nan 0.000 0.443 226 T N 1.241 115.677 114.554 -0.196 0.000 2.622 226 T HA -0.148 4.203 4.350 0.001 0.000 0.266 226 T C 1.854 176.459 174.700 -0.157 0.000 1.047 226 T CA 1.487 63.502 62.100 -0.142 0.000 1.159 226 T CB -0.542 68.260 68.868 -0.110 0.000 0.863 226 T HN 0.285 nan 8.240 nan 0.000 0.422 227 L N -0.368 120.728 121.223 -0.212 0.000 1.963 227 L HA -0.047 4.294 4.340 0.001 0.000 0.220 227 L C 1.315 178.063 176.870 -0.203 0.000 1.076 227 L CA 1.443 56.161 54.840 -0.203 0.000 0.772 227 L CB -0.854 41.058 42.059 -0.244 0.000 0.892 227 L HN 0.361 nan 8.230 nan 0.000 0.435 228 M N 0.391 119.793 119.600 -0.331 0.000 2.277 228 M HA 0.160 4.641 4.480 0.001 0.000 0.350 228 M C -0.190 176.037 176.300 -0.120 0.000 1.180 228 M CA -0.277 54.829 55.300 -0.324 0.000 1.103 228 M CB 0.935 33.013 32.600 -0.871 0.000 1.577 228 M HN 0.031 nan 8.290 nan 0.000 0.459 229 N N 2.755 121.481 118.700 0.043 0.000 2.452 229 N HA 0.329 5.070 4.740 0.001 0.000 0.266 229 N C 0.183 175.807 175.510 0.190 0.000 1.175 229 N CA 0.354 53.467 53.050 0.105 0.000 0.945 229 N CB 0.486 39.041 38.487 0.114 0.000 1.063 229 N HN 0.878 nan 8.380 nan 0.000 0.472 230 A N 1.090 123.983 122.820 0.123 0.000 2.791 230 A HA -0.297 4.024 4.320 0.001 0.000 0.292 230 A C 1.022 178.732 177.584 0.210 0.000 1.487 230 A CA 0.888 52.999 52.037 0.124 0.000 0.760 230 A CB -2.539 16.514 19.000 0.088 0.000 1.031 230 A HN 0.823 nan 8.150 nan 0.000 0.503 231 Y N 1.451 121.776 120.300 0.041 0.000 2.014 231 Y HA -0.283 4.268 4.550 0.001 0.000 0.270 231 Y C 2.759 178.690 175.900 0.050 0.000 1.145 231 Y CA 3.481 61.595 58.100 0.024 0.000 1.106 231 Y CB -0.383 37.959 38.460 -0.196 0.000 0.968 231 Y HN 1.057 nan 8.280 nan 0.000 0.484 232 S N -0.811 114.962 115.700 0.123 0.000 2.423 232 S HA -0.266 4.205 4.470 0.001 0.000 0.238 232 S C 1.915 176.479 174.600 -0.059 0.000 1.028 232 S CA 1.812 60.020 58.200 0.014 0.000 1.000 232 S CB -1.065 62.166 63.200 0.053 0.000 0.797 232 S HN 0.611 nan 8.310 nan 0.000 0.487 233 S N -0.133 115.543 115.700 -0.039 0.000 2.503 233 S HA 0.325 4.796 4.470 0.001 0.000 0.215 233 S C 1.553 176.079 174.600 -0.122 0.000 1.003 233 S CA -0.356 57.800 58.200 -0.072 0.000 0.910 233 S CB -0.113 63.060 63.200 -0.045 0.000 0.790 233 S HN 0.498 nan 8.310 nan 0.000 0.514 234 R N 1.676 122.104 120.500 -0.120 0.000 2.509 234 R HA 0.361 4.702 4.340 0.001 0.000 0.300 234 R C -0.595 175.500 176.300 -0.340 0.000 0.985 234 R CA 0.132 56.111 56.100 -0.201 0.000 1.092 234 R CB 0.889 31.110 30.300 -0.131 0.000 1.237 234 R HN 0.512 nan 8.270 nan 0.000 0.546 235 S N -0.730 114.754 115.700 -0.358 0.000 2.532 235 S HA 0.433 4.904 4.470 0.001 0.000 0.301 235 S C -0.773 173.607 174.600 -0.366 0.000 1.083 235 S CA -0.986 56.974 58.200 -0.401 0.000 1.025 235 S CB 1.524 64.344 63.200 -0.633 0.000 1.056 235 S HN 0.117 nan 8.310 nan 0.000 0.494 236 H N 1.789 120.832 119.070 -0.044 0.000 2.552 236 H HA 0.465 5.022 4.556 0.001 0.000 0.311 236 H C -0.026 175.331 175.328 0.047 0.000 1.071 236 H CA -0.223 55.837 56.048 0.019 0.000 1.307 236 H CB 1.225 31.022 29.762 0.057 0.000 1.416 236 H HN 0.747 nan 8.280 nan 0.000 0.464 237 S N 3.286 119.083 115.700 0.161 0.000 2.438 237 S HA 0.403 4.874 4.470 0.001 0.000 0.316 237 S C -0.331 174.362 174.600 0.154 0.000 1.084 237 S CA -0.772 57.514 58.200 0.143 0.000 1.107 237 S CB 0.576 63.842 63.200 0.109 0.000 0.981 237 S HN 0.268 nan 8.310 nan 0.000 0.466 238 V N 5.342 125.340 119.914 0.140 0.000 2.357 238 V HA 0.509 4.630 4.120 0.001 0.000 0.284 238 V C -0.810 175.350 176.094 0.110 0.000 1.018 238 V CA -0.701 61.664 62.300 0.110 0.000 0.841 238 V CB 0.482 32.346 31.823 0.068 0.000 0.991 238 V HN 0.887 nan 8.190 nan 0.000 0.437 239 F N 4.048 124.001 119.950 0.006 0.000 2.375 239 F HA 0.648 5.176 4.527 0.001 0.000 0.361 239 F C 0.385 176.177 175.800 -0.013 0.000 1.117 239 F CA -0.134 57.866 58.000 -0.001 0.000 1.037 239 F CB 1.401 40.397 39.000 -0.006 0.000 1.192 239 F HN 0.468 nan 8.300 nan 0.000 0.452 240 S N 4.713 120.347 115.700 -0.110 0.000 2.501 240 S HA 0.672 5.143 4.470 0.001 0.000 0.301 240 S C -0.801 173.784 174.600 -0.026 0.000 1.096 240 S CA -0.790 57.402 58.200 -0.013 0.000 1.063 240 S CB 1.850 65.025 63.200 -0.042 0.000 1.042 240 S HN 0.663 nan 8.310 nan 0.000 0.494 241 V N 2.059 122.017 119.914 0.073 0.000 2.398 241 V HA 0.564 4.685 4.120 0.001 0.000 0.282 241 V C -0.539 175.591 176.094 0.060 0.000 1.014 241 V CA -0.303 62.043 62.300 0.077 0.000 0.838 241 V CB 0.822 32.745 31.823 0.167 0.000 1.018 241 V HN 0.836 nan 8.190 nan 0.000 0.432 242 T N 7.555 122.146 114.554 0.062 0.000 2.889 242 T HA 0.703 5.054 4.350 0.001 0.000 0.291 242 T C -0.109 174.678 174.700 0.144 0.000 0.995 242 T CA -0.107 62.046 62.100 0.089 0.000 1.092 242 T CB 1.308 70.246 68.868 0.116 0.000 0.954 242 T HN 0.664 nan 8.240 nan 0.000 0.506 243 I N 2.322 122.969 120.570 0.129 0.000 2.447 243 I HA 0.297 4.468 4.170 0.001 0.000 0.287 243 I C -0.635 175.591 176.117 0.182 0.000 1.023 243 I CA -0.965 60.448 61.300 0.187 0.000 1.083 243 I CB 1.561 39.629 38.000 0.112 0.000 1.245 243 I HN 0.591 nan 8.210 nan 0.000 0.434 244 H N 6.354 125.492 119.070 0.113 0.000 2.489 244 H HA 0.627 5.184 4.556 0.001 0.000 0.322 244 H C -0.673 174.736 175.328 0.135 0.000 1.091 244 H CA -0.146 55.957 56.048 0.092 0.000 1.291 244 H CB 1.349 31.154 29.762 0.073 0.000 1.436 244 H HN 0.414 nan 8.280 nan 0.000 0.480 245 M N 2.484 122.173 119.600 0.148 0.000 2.326 245 M HA 0.381 4.862 4.480 0.001 0.000 0.306 245 M C -0.627 175.733 176.300 0.100 0.000 1.054 245 M CA -0.493 54.891 55.300 0.139 0.000 0.922 245 M CB 2.250 34.891 32.600 0.067 0.000 1.632 245 M HN 0.322 nan 8.290 nan 0.000 0.436 246 K N 2.877 123.348 120.400 0.118 0.000 2.443 246 K HA 0.533 4.854 4.320 0.001 0.000 0.252 246 K C -1.626 175.020 176.600 0.077 0.000 0.933 246 K CA -0.455 55.882 56.287 0.084 0.000 0.792 246 K CB 1.987 34.538 32.500 0.086 0.000 1.185 246 K HN 0.814 nan 8.250 nan 0.000 0.425 247 E N 1.848 122.078 120.200 0.051 0.000 2.334 247 E HA 0.176 4.527 4.350 0.001 0.000 0.280 247 E C -1.320 175.299 176.600 0.031 0.000 0.899 247 E CA -0.909 55.517 56.400 0.044 0.000 0.813 247 E CB 1.393 31.114 29.700 0.035 0.000 1.318 247 E HN 0.376 nan 8.360 nan 0.000 0.399 248 T N 1.202 115.775 114.554 0.031 0.000 2.780 248 T HA 0.260 4.610 4.350 0.001 0.000 0.294 248 T C 0.920 175.632 174.700 0.019 0.000 0.949 248 T CA -0.681 61.432 62.100 0.023 0.000 1.074 248 T CB 0.809 69.690 68.868 0.022 0.000 0.910 248 T HN 0.569 nan 8.240 nan 0.000 0.501 249 T N 1.047 115.610 114.554 0.015 0.000 2.625 249 T HA 0.055 4.406 4.350 0.001 0.000 0.357 249 T C 1.443 176.151 174.700 0.013 0.000 1.053 249 T CA -0.450 61.658 62.100 0.013 0.000 1.037 249 T CB 0.182 69.056 68.868 0.010 0.000 1.123 249 T HN 0.553 nan 8.240 nan 0.000 0.520 250 I N -0.200 120.377 120.570 0.011 0.000 2.546 250 I HA -0.068 4.103 4.170 0.001 0.000 0.255 250 I C 1.676 177.798 176.117 0.009 0.000 1.163 250 I CA 1.465 62.771 61.300 0.010 0.000 1.457 250 I CB -0.187 37.818 38.000 0.009 0.000 1.092 250 I HN 0.513 nan 8.210 nan 0.000 0.434 251 D N 0.509 120.914 120.400 0.009 0.000 2.149 251 D HA 0.111 4.752 4.640 0.001 0.000 0.206 251 D C 1.689 177.994 176.300 0.008 0.000 0.967 251 D CA 1.706 55.710 54.000 0.008 0.000 0.848 251 D CB 0.354 41.158 40.800 0.007 0.000 0.998 251 D HN 0.486 nan 8.370 nan 0.000 0.474 252 G N 0.558 109.363 108.800 0.010 0.000 2.559 252 G HA2 -0.169 3.792 3.960 0.001 0.000 0.202 252 G HA3 -0.169 3.792 3.960 0.001 0.000 0.202 252 G C 0.002 174.908 174.900 0.011 0.000 0.992 252 G CA -0.089 45.017 45.100 0.010 0.000 0.764 252 G HN 0.271 nan 8.290 nan 0.000 0.525 253 E N 1.925 122.131 120.200 0.010 0.000 2.166 253 E HA 0.264 4.615 4.350 0.001 0.000 0.279 253 E C -0.010 176.597 176.600 0.012 0.000 1.095 253 E CA -0.302 56.104 56.400 0.010 0.000 0.888 253 E CB 0.226 29.930 29.700 0.007 0.000 1.041 253 E HN 0.465 nan 8.360 nan 0.000 0.414 254 E N 4.864 125.072 120.200 0.014 0.000 2.373 254 E HA 0.148 4.499 4.350 0.001 0.000 0.267 254 E C -0.165 176.443 176.600 0.014 0.000 1.032 254 E CA -0.049 56.362 56.400 0.017 0.000 0.889 254 E CB 0.987 30.700 29.700 0.022 0.000 0.984 254 E HN 0.498 nan 8.360 nan 0.000 0.425 255 L N 2.456 123.688 121.223 0.015 0.000 2.313 255 L HA 0.403 4.744 4.340 0.001 0.000 0.283 255 L C -0.034 176.841 176.870 0.008 0.000 1.013 255 L CA -1.209 53.635 54.840 0.006 0.000 0.816 255 L CB 1.389 43.449 42.059 0.002 0.000 1.236 255 L HN 0.322 nan 8.230 nan 0.000 0.419 256 V N 1.245 121.159 119.914 -0.001 0.000 2.398 256 V HA 0.599 4.720 4.120 0.001 0.000 0.286 256 V C -0.424 175.649 176.094 -0.035 0.000 1.026 256 V CA -0.423 61.878 62.300 0.001 0.000 0.868 256 V CB 1.634 33.465 31.823 0.013 0.000 0.982 256 V HN 0.804 nan 8.190 nan 0.000 0.443 257 K N 5.396 125.769 120.400 -0.045 0.000 2.395 257 K HA 0.779 5.100 4.320 0.001 0.000 0.247 257 K C -1.350 175.152 176.600 -0.165 0.000 0.973 257 K CA -0.878 55.349 56.287 -0.100 0.000 0.828 257 K CB 2.672 35.120 32.500 -0.087 0.000 1.272 257 K HN 0.818 nan 8.250 nan 0.000 0.439 258 I N 0.064 120.506 120.570 -0.213 0.000 2.534 258 I HA 0.348 4.519 4.170 0.001 0.000 0.286 258 I C -0.351 175.657 176.117 -0.182 0.000 1.094 258 I CA -0.942 60.181 61.300 -0.296 0.000 1.055 258 I CB 2.115 39.883 38.000 -0.387 0.000 1.225 258 I HN 0.621 nan 8.210 nan 0.000 0.435 259 G N 4.943 113.669 108.800 -0.123 0.000 2.605 259 G HA2 0.487 4.448 3.960 0.001 0.000 0.304 259 G HA3 0.487 4.448 3.960 0.001 0.000 0.304 259 G C -1.114 173.770 174.900 -0.026 0.000 1.333 259 G CA -0.563 44.497 45.100 -0.066 0.000 0.973 259 G HN 0.591 nan 8.290 nan 0.000 0.507 260 K N 2.941 123.331 120.400 -0.016 0.000 2.265 260 K HA 0.569 4.890 4.320 0.001 0.000 0.267 260 K C -1.123 175.483 176.600 0.011 0.000 0.994 260 K CA -0.796 55.494 56.287 0.004 0.000 0.860 260 K CB 1.518 34.018 32.500 -0.000 0.000 1.099 260 K HN 0.326 nan 8.250 nan 0.000 0.448 261 L N 3.853 125.089 121.223 0.022 0.000 2.322 261 L HA 0.456 4.797 4.340 0.001 0.000 0.279 261 L C -1.340 175.543 176.870 0.022 0.000 1.036 261 L CA -0.093 54.758 54.840 0.018 0.000 0.807 261 L CB 1.445 43.522 42.059 0.030 0.000 1.226 261 L HN 0.713 nan 8.230 nan 0.000 0.433 262 N N 4.726 123.417 118.700 -0.015 0.000 2.284 262 N HA 0.633 5.374 4.740 0.001 0.000 0.300 262 N C -1.483 173.994 175.510 -0.055 0.000 1.047 262 N CA -0.516 52.517 53.050 -0.028 0.000 0.821 262 N CB 1.807 40.243 38.487 -0.084 0.000 1.337 262 N HN 0.463 nan 8.380 nan 0.000 0.482 263 L N 2.454 123.683 121.223 0.011 0.000 2.417 263 L HA 0.450 4.791 4.340 0.001 0.000 0.259 263 L C -0.995 175.887 176.870 0.020 0.000 1.023 263 L CA -0.916 53.924 54.840 0.000 0.000 0.901 263 L CB 1.018 43.100 42.059 0.038 0.000 1.227 263 L HN 0.275 nan 8.230 nan 0.000 0.454 264 V N 0.700 120.578 119.914 -0.059 0.000 2.406 264 V HA 0.178 4.299 4.120 0.001 0.000 0.272 264 V C -0.012 176.166 176.094 0.140 0.000 1.043 264 V CA -0.347 61.979 62.300 0.043 0.000 0.915 264 V CB 1.657 33.479 31.823 -0.002 0.000 0.988 264 V HN 0.553 nan 8.190 nan 0.000 0.466 265 D N 5.356 125.843 120.400 0.145 0.000 2.505 265 D HA 0.331 4.972 4.640 0.001 0.000 0.242 265 D C 0.241 176.629 176.300 0.146 0.000 1.136 265 D CA -0.357 53.715 54.000 0.121 0.000 0.954 265 D CB 0.311 41.151 40.800 0.066 0.000 1.002 265 D HN 0.428 nan 8.370 nan 0.000 0.512 266 L N 1.242 122.595 121.223 0.217 0.000 2.498 266 L HA 0.126 4.467 4.340 0.001 0.000 0.293 266 L C 1.355 178.251 176.870 0.043 0.000 1.271 266 L CA -0.217 54.785 54.840 0.269 0.000 0.831 266 L CB 0.069 42.277 42.059 0.249 0.000 1.091 266 L HN 0.355 nan 8.230 nan 0.000 0.535 267 A N 0.858 123.613 122.820 -0.109 0.000 2.296 267 A HA 0.464 4.784 4.320 0.001 0.000 0.264 267 A C 0.600 178.046 177.584 -0.229 0.000 1.097 267 A CA 0.044 51.878 52.037 -0.338 0.000 0.811 267 A CB -0.022 18.568 19.000 -0.683 0.000 1.072 267 A HN 0.817 nan 8.150 nan 0.000 0.495 268 G N 0.096 108.762 108.800 -0.223 0.000 2.248 268 G HA2 0.292 4.253 3.960 0.001 0.000 0.260 268 G HA3 0.292 4.253 3.960 0.001 0.000 0.260 268 G C 1.104 175.861 174.900 -0.239 0.000 1.214 268 G CA 0.576 45.548 45.100 -0.214 0.000 0.979 268 G HN 1.398 nan 8.290 nan 0.000 0.454 269 S N 1.886 117.367 115.700 -0.364 0.000 2.400 269 S HA -0.155 4.316 4.470 0.001 0.000 0.232 269 S C 1.354 175.836 174.600 -0.197 0.000 1.025 269 S CA 1.357 59.308 58.200 -0.414 0.000 0.993 269 S CB -0.288 62.456 63.200 -0.761 0.000 0.808 269 S HN 0.778 nan 8.310 nan 0.000 0.478 270 E N 3.171 123.274 120.200 -0.162 0.000 2.415 270 E HA 0.133 4.484 4.350 0.001 0.000 0.263 270 E C -0.084 176.478 176.600 -0.063 0.000 0.995 270 E CA 0.148 56.492 56.400 -0.092 0.000 0.915 270 E CB -0.137 29.515 29.700 -0.080 0.000 0.951 270 E HN 0.867 nan 8.360 nan 0.000 0.449 288 I N -2.203 118.348 120.570 -0.033 0.000 2.474 288 I HA 0.612 4.783 4.170 0.001 0.000 0.294 288 I C -0.309 175.784 176.117 -0.040 0.000 1.005 288 I CA -0.740 60.542 61.300 -0.031 0.000 1.113 288 I CB 2.073 40.066 38.000 -0.011 0.000 1.289 288 I HN 0.137 nan 8.210 nan 0.000 0.436 289 N N 3.457 122.137 118.700 -0.034 0.000 2.439 289 N HA 0.101 4.841 4.740 0.001 0.000 0.243 289 N C 0.766 176.293 175.510 0.029 0.000 1.088 289 N CA -0.273 52.768 53.050 -0.014 0.000 0.940 289 N CB 0.819 39.300 38.487 -0.010 0.000 1.180 289 N HN 0.744 nan 8.380 nan 0.000 0.505 290 Q N 1.477 121.293 119.800 0.026 0.000 2.297 290 Q HA 0.059 4.400 4.340 0.001 0.000 0.204 290 Q C 0.842 176.864 176.000 0.037 0.000 0.962 290 Q CA 1.409 57.227 55.803 0.026 0.000 0.879 290 Q CB 0.222 28.970 28.738 0.016 0.000 0.947 290 Q HN 0.458 nan 8.270 nan 0.000 0.462 291 S N -0.387 115.357 115.700 0.073 0.000 2.478 291 S HA 0.054 4.525 4.470 0.001 0.000 0.222 291 S C 1.248 175.856 174.600 0.014 0.000 1.008 291 S CA 0.188 58.398 58.200 0.016 0.000 0.928 291 S CB -0.027 63.147 63.200 -0.044 0.000 0.781 291 S HN 0.320 nan 8.310 nan 0.000 0.518 292 L N 1.519 122.830 121.223 0.146 0.000 2.049 292 L HA 0.159 4.500 4.340 0.001 0.000 0.203 292 L C 1.739 178.659 176.870 0.082 0.000 1.074 292 L CA 1.381 56.307 54.840 0.142 0.000 0.749 292 L CB -1.076 41.071 42.059 0.146 0.000 0.907 292 L HN 0.164 nan 8.230 nan 0.000 0.439 293 L N -0.484 120.776 121.223 0.061 0.000 2.021 293 L HA -0.279 4.062 4.340 0.001 0.000 0.215 293 L C 2.503 179.385 176.870 0.019 0.000 1.074 293 L CA 2.453 57.317 54.840 0.041 0.000 0.760 293 L CB -1.872 40.202 42.059 0.025 0.000 0.889 293 L HN 0.314 nan 8.230 nan 0.000 0.433 294 T N -0.771 113.783 114.554 0.000 0.000 2.708 294 T HA -0.194 4.157 4.350 0.001 0.000 0.266 294 T C 1.896 176.563 174.700 -0.055 0.000 1.037 294 T CA 1.192 63.272 62.100 -0.034 0.000 1.146 294 T CB -0.499 68.349 68.868 -0.034 0.000 0.865 294 T HN 0.149 nan 8.240 nan 0.000 0.435 295 L N 1.794 122.994 121.223 -0.038 0.000 1.997 295 L HA -0.057 4.284 4.340 0.001 0.000 0.216 295 L C 2.589 179.435 176.870 -0.040 0.000 1.074 295 L CA 2.302 57.111 54.840 -0.052 0.000 0.763 295 L CB -1.295 40.739 42.059 -0.041 0.000 0.890 295 L HN 0.317 nan 8.230 nan 0.000 0.434 296 G N -1.220 107.607 108.800 0.045 0.000 2.480 296 G HA2 -0.307 3.654 3.960 0.001 0.000 0.216 296 G HA3 -0.307 3.654 3.960 0.001 0.000 0.216 296 G C 1.732 176.567 174.900 -0.107 0.000 1.200 296 G CA 0.914 46.017 45.100 0.003 0.000 0.782 296 G HN 0.395 nan 8.290 nan 0.000 0.554 297 R N -0.432 120.024 120.500 -0.073 0.000 2.117 297 R HA -0.063 4.278 4.340 0.001 0.000 0.243 297 R C 2.659 178.864 176.300 -0.159 0.000 1.143 297 R CA 1.236 57.275 56.100 -0.101 0.000 0.968 297 R CB -0.562 29.692 30.300 -0.076 0.000 0.863 297 R HN 0.310 nan 8.270 nan 0.000 0.444 298 V N 0.978 120.779 119.914 -0.188 0.000 2.244 298 V HA -0.232 3.888 4.120 0.001 0.000 0.244 298 V C 2.194 178.144 176.094 -0.240 0.000 1.042 298 V CA 1.849 63.983 62.300 -0.276 0.000 1.006 298 V CB -0.342 31.310 31.823 -0.286 0.000 0.641 298 V HN 0.291 nan 8.190 nan 0.000 0.446 299 I N -0.027 120.416 120.570 -0.212 0.000 2.236 299 I HA -0.328 3.843 4.170 0.001 0.000 0.249 299 I C 2.474 178.461 176.117 -0.216 0.000 1.102 299 I CA 2.046 63.212 61.300 -0.223 0.000 1.365 299 I CB -0.683 37.137 38.000 -0.299 0.000 1.051 299 I HN 0.382 nan 8.210 nan 0.000 0.420 300 T N 0.588 115.018 114.554 -0.206 0.000 2.737 300 T HA -0.122 4.229 4.350 0.001 0.000 0.265 300 T C 2.088 176.704 174.700 -0.140 0.000 1.038 300 T CA 1.413 63.412 62.100 -0.169 0.000 1.144 300 T CB -0.292 68.492 68.868 -0.140 0.000 0.866 300 T HN 0.502 nan 8.240 nan 0.000 0.434 301 A N 1.626 124.355 122.820 -0.153 0.000 1.892 301 A HA -0.101 4.220 4.320 0.001 0.000 0.218 301 A C 2.152 179.662 177.584 -0.123 0.000 1.188 301 A CA 1.372 53.324 52.037 -0.141 0.000 0.631 301 A CB -0.863 18.014 19.000 -0.204 0.000 0.822 301 A HN 0.321 nan 8.150 nan 0.000 0.447 302 L N -0.443 120.696 121.223 -0.139 0.000 1.943 302 L HA -0.152 4.189 4.340 0.001 0.000 0.215 302 L C 2.723 179.542 176.870 -0.086 0.000 1.074 302 L CA 1.742 56.522 54.840 -0.100 0.000 0.759 302 L CB -1.523 40.479 42.059 -0.096 0.000 0.888 302 L HN 0.221 nan 8.230 nan 0.000 0.433 303 V N -0.214 119.637 119.914 -0.106 0.000 2.324 303 V HA -0.285 3.836 4.120 0.001 0.000 0.250 303 V C 1.887 177.934 176.094 -0.077 0.000 1.060 303 V CA 1.680 63.920 62.300 -0.099 0.000 1.042 303 V CB -0.643 31.103 31.823 -0.128 0.000 0.650 303 V HN 0.499 nan 8.190 nan 0.000 0.450 304 E N -0.184 119.970 120.200 -0.076 0.000 2.359 304 E HA 0.077 4.428 4.350 0.001 0.000 0.187 304 E C 0.120 176.693 176.600 -0.045 0.000 1.081 304 E CA -0.321 56.045 56.400 -0.057 0.000 0.929 304 E CB 0.057 29.724 29.700 -0.056 0.000 1.086 304 E HN 0.317 nan 8.360 nan 0.000 0.462 305 R N 0.017 120.490 120.500 -0.045 0.000 3.387 305 R HA -0.148 4.193 4.340 0.001 0.000 0.254 305 R C -0.515 175.772 176.300 -0.023 0.000 1.006 305 R CA 0.679 56.760 56.100 -0.031 0.000 0.677 305 R CB -3.283 27.003 30.300 -0.023 0.000 1.063 305 R HN 0.096 nan 8.270 nan 0.000 0.453 306 T N 1.420 115.955 114.554 -0.032 0.000 2.897 306 T HA 0.268 4.618 4.350 0.001 0.000 0.294 306 T C -0.886 173.814 174.700 0.000 0.000 1.004 306 T CA -1.114 60.977 62.100 -0.016 0.000 1.106 306 T CB 1.328 70.181 68.868 -0.024 0.000 0.949 306 T HN 0.048 nan 8.240 nan 0.000 0.520 307 P HA -0.017 nan 4.420 nan 0.000 0.223 307 P C -0.067 177.297 177.300 0.107 0.000 1.151 307 P CA 0.925 64.059 63.100 0.056 0.000 0.787 307 P CB 0.117 31.849 31.700 0.053 0.000 0.788 308 H N -0.813 118.248 119.070 -0.015 0.000 2.658 308 H HA 0.495 5.052 4.556 0.002 0.000 0.337 308 H C -1.518 173.773 175.328 -0.061 0.000 1.009 308 H CA -0.914 55.125 56.048 -0.015 0.000 1.231 308 H CB 0.986 30.741 29.762 -0.011 0.000 1.508 308 H HN -0.379 nan 8.280 nan 0.000 0.517 309 V N 8.518 128.109 119.914 -0.538 0.000 2.376 309 V HA 0.263 4.384 4.120 0.001 0.000 0.287 309 V C -1.817 173.842 176.094 -0.725 0.000 1.015 309 V CA -1.728 60.197 62.300 -0.625 0.000 0.834 309 V CB 1.727 33.167 31.823 -0.639 0.000 1.001 309 V HN 0.865 nan 8.190 nan 0.000 0.428 310 P HA -0.128 nan 4.420 nan 0.000 0.236 310 P C 0.515 177.689 177.300 -0.210 0.000 1.360 310 P CA 0.552 63.452 63.100 -0.333 0.000 0.829 310 P CB -0.240 31.331 31.700 -0.215 0.000 1.635 311 Y N 1.383 121.620 120.300 -0.106 0.000 2.207 311 Y HA -0.181 4.369 4.550 0.002 0.000 0.287 311 Y C 2.373 178.256 175.900 -0.028 0.000 1.156 311 Y CA 1.459 59.527 58.100 -0.053 0.000 1.182 311 Y CB -0.632 37.806 38.460 -0.037 0.000 0.979 311 Y HN 0.210 nan 8.280 nan 0.000 0.521 312 R N 0.198 120.782 120.500 0.140 0.000 2.335 312 R HA 0.057 4.398 4.340 0.001 0.000 0.223 312 R C 1.046 177.378 176.300 0.052 0.000 0.940 312 R CA 0.345 56.499 56.100 0.090 0.000 1.086 312 R CB -0.313 30.041 30.300 0.089 0.000 1.073 312 R HN 0.378 nan 8.270 nan 0.000 0.504 313 E N 1.528 121.745 120.200 0.029 0.000 2.482 313 E HA -0.031 4.320 4.350 0.001 0.000 0.196 313 E C -0.056 176.551 176.600 0.011 0.000 1.047 313 E CA 0.526 56.935 56.400 0.015 0.000 0.869 313 E CB 0.412 30.109 29.700 -0.004 0.000 0.836 313 E HN 0.378 nan 8.360 nan 0.000 0.520 314 S N -1.637 114.071 115.700 0.014 0.000 2.588 314 S HA 0.269 4.739 4.470 0.001 0.000 0.269 314 S C 0.269 174.875 174.600 0.009 0.000 1.157 314 S CA -1.016 57.189 58.200 0.008 0.000 0.824 314 S CB 1.570 64.768 63.200 -0.003 0.000 1.126 314 S HN -0.222 nan 8.310 nan 0.000 0.464 315 K N 0.732 121.134 120.400 0.003 0.000 1.991 315 K HA 0.036 4.357 4.320 0.001 0.000 0.207 315 K C 2.074 178.674 176.600 0.001 0.000 1.045 315 K CA 1.414 57.701 56.287 -0.001 0.000 0.937 315 K CB -1.379 31.119 32.500 -0.004 0.000 0.720 315 K HN 0.624 nan 8.250 nan 0.000 0.438 316 L N 1.964 123.173 121.223 -0.022 0.000 2.011 316 L HA -0.327 4.014 4.340 0.001 0.000 0.225 316 L C 2.480 179.359 176.870 0.015 0.000 1.084 316 L CA 3.277 58.088 54.840 -0.049 0.000 0.791 316 L CB -1.299 40.620 42.059 -0.233 0.000 0.898 316 L HN 0.524 nan 8.230 nan 0.000 0.440 317 T N -3.092 111.476 114.554 0.023 0.000 2.788 317 T HA -0.222 4.129 4.350 0.001 0.000 0.268 317 T C 2.012 176.800 174.700 0.146 0.000 1.044 317 T CA 1.390 63.551 62.100 0.102 0.000 1.139 317 T CB -0.511 68.403 68.868 0.077 0.000 0.867 317 T HN 0.428 nan 8.240 nan 0.000 0.454 318 R N 0.452 121.007 120.500 0.091 0.000 2.070 318 R HA 0.105 4.446 4.340 0.001 0.000 0.233 318 R C 2.600 178.922 176.300 0.036 0.000 1.137 318 R CA 1.773 57.915 56.100 0.070 0.000 0.945 318 R CB -0.542 29.781 30.300 0.038 0.000 0.845 318 R HN 0.437 nan 8.270 nan 0.000 0.430 319 I N 0.606 121.195 120.570 0.032 0.000 2.151 319 I HA -0.283 3.888 4.170 0.001 0.000 0.243 319 I C 1.083 177.219 176.117 0.030 0.000 1.080 319 I CA 1.397 62.710 61.300 0.022 0.000 1.339 319 I CB -0.057 37.956 38.000 0.023 0.000 1.039 319 I HN 0.188 nan 8.210 nan 0.000 0.409 320 L N 0.841 122.104 121.223 0.068 0.000 3.034 320 L HA 0.128 4.469 4.340 0.001 0.000 0.245 320 L C 1.765 178.695 176.870 0.100 0.000 1.295 320 L CA -0.274 54.621 54.840 0.092 0.000 1.068 320 L CB -0.084 42.085 42.059 0.185 0.000 1.426 320 L HN 0.214 nan 8.230 nan 0.000 0.531 321 Q N 0.325 120.128 119.800 0.004 0.000 2.029 321 Q HA -0.295 4.045 4.340 0.001 0.000 0.209 321 Q C 1.282 177.194 176.000 -0.146 0.000 0.999 321 Q CA 2.207 57.894 55.803 -0.193 0.000 0.857 321 Q CB -0.308 28.145 28.738 -0.475 0.000 0.926 321 Q HN 0.467 nan 8.270 nan 0.000 0.415 322 D N 0.463 120.798 120.400 -0.109 0.000 2.263 322 D HA -0.076 4.564 4.640 0.001 0.000 0.208 322 D C 1.195 177.509 176.300 0.024 0.000 0.971 322 D CA 0.901 54.868 54.000 -0.054 0.000 0.867 322 D CB -0.003 40.770 40.800 -0.045 0.000 0.929 322 D HN 0.105 nan 8.370 nan 0.000 0.492 323 S N -0.943 114.797 115.700 0.068 0.000 2.603 323 S HA 0.169 4.640 4.470 0.001 0.000 0.220 323 S C 0.624 175.345 174.600 0.201 0.000 0.967 323 S CA -0.052 58.220 58.200 0.120 0.000 0.920 323 S CB 0.395 63.661 63.200 0.110 0.000 0.773 323 S HN 0.242 nan 8.310 nan 0.000 0.529 324 L N 1.158 122.496 121.223 0.192 0.000 2.490 324 L HA 0.487 4.828 4.340 0.001 0.000 0.256 324 L C 0.640 177.642 176.870 0.219 0.000 1.089 324 L CA -0.505 54.461 54.840 0.209 0.000 0.916 324 L CB 1.078 43.288 42.059 0.251 0.000 1.188 324 L HN 0.251 nan 8.230 nan 0.000 0.476 325 G N 1.185 110.063 108.800 0.130 0.000 2.142 325 G HA2 -0.137 3.824 3.960 0.001 0.000 0.225 325 G HA3 -0.137 3.824 3.960 0.001 0.000 0.225 325 G C 0.186 175.137 174.900 0.085 0.000 1.015 325 G CA 0.006 45.172 45.100 0.111 0.000 0.716 325 G HN 0.853 nan 8.290 nan 0.000 0.508 326 G N -1.208 107.624 108.800 0.053 0.000 3.243 326 G HA2 0.612 4.573 3.960 0.001 0.000 0.248 326 G HA3 0.612 4.573 3.960 0.001 0.000 0.248 326 G C 0.475 175.384 174.900 0.014 0.000 1.267 326 G CA -0.615 44.495 45.100 0.016 0.000 0.906 326 G HN 0.362 nan 8.290 nan 0.000 0.592 327 R N 0.355 120.859 120.500 0.007 0.000 3.385 327 R HA 0.192 4.533 4.340 0.001 0.000 0.236 327 R C -0.325 175.990 176.300 0.026 0.000 1.663 327 R CA 0.301 56.411 56.100 0.016 0.000 1.444 327 R CB -0.701 29.612 30.300 0.022 0.000 1.218 327 R HN 0.213 nan 8.270 nan 0.000 0.575 328 T N 0.513 115.080 114.554 0.022 0.000 2.907 328 T HA 0.245 4.596 4.350 0.001 0.000 0.292 328 T C -0.399 174.310 174.700 0.014 0.000 1.043 328 T CA -0.788 61.328 62.100 0.025 0.000 1.003 328 T CB 2.548 71.431 68.868 0.024 0.000 1.084 328 T HN 0.175 nan 8.240 nan 0.000 0.483 329 R N 2.007 122.510 120.500 0.006 0.000 2.248 329 R HA 0.382 4.723 4.340 0.001 0.000 0.337 329 R C -0.781 175.523 176.300 0.007 0.000 1.085 329 R CA -0.013 56.081 56.100 -0.009 0.000 0.934 329 R CB -0.152 30.130 30.300 -0.031 0.000 1.034 329 R HN 0.591 nan 8.270 nan 0.000 0.465 330 T N 2.041 116.612 114.554 0.029 0.000 2.888 330 T HA 0.363 4.714 4.350 0.001 0.000 0.284 330 T C -0.834 173.912 174.700 0.075 0.000 1.017 330 T CA -0.532 61.606 62.100 0.063 0.000 1.022 330 T CB 1.746 70.694 68.868 0.133 0.000 1.013 330 T HN 0.511 nan 8.240 nan 0.000 0.465 331 S N 1.663 117.421 115.700 0.096 0.000 2.564 331 S HA 0.795 5.266 4.470 0.001 0.000 0.274 331 S C -1.463 173.243 174.600 0.175 0.000 1.124 331 S CA -0.742 57.521 58.200 0.106 0.000 0.869 331 S CB 0.709 63.947 63.200 0.063 0.000 1.105 331 S HN 0.589 nan 8.310 nan 0.000 0.472 332 I N 3.368 124.046 120.570 0.180 0.000 2.608 332 I HA 0.537 4.708 4.170 0.001 0.000 0.295 332 I C -0.928 175.297 176.117 0.181 0.000 1.049 332 I CA -0.801 60.632 61.300 0.223 0.000 1.063 332 I CB 2.057 40.179 38.000 0.203 0.000 1.248 332 I HN 0.564 nan 8.210 nan 0.000 0.424 333 I N 4.874 125.556 120.570 0.187 0.000 2.382 333 I HA 0.543 4.714 4.170 0.001 0.000 0.286 333 I C -0.051 176.149 176.117 0.138 0.000 1.002 333 I CA -0.630 60.757 61.300 0.145 0.000 1.135 333 I CB 1.737 39.808 38.000 0.117 0.000 1.288 333 I HN 0.548 nan 8.210 nan 0.000 0.448 334 A N 4.659 127.530 122.820 0.086 0.000 2.260 334 A HA 0.649 4.970 4.320 0.001 0.000 0.308 334 A C 0.332 177.920 177.584 0.005 0.000 1.254 334 A CA -0.457 51.626 52.037 0.077 0.000 0.874 334 A CB 0.465 19.484 19.000 0.031 0.000 1.153 334 A HN 0.750 nan 8.150 nan 0.000 0.527 335 T N 0.541 115.094 114.554 -0.002 0.000 2.909 335 T HA 0.696 5.047 4.350 0.001 0.000 0.286 335 T C -0.030 174.631 174.700 -0.065 0.000 1.002 335 T CA -0.396 61.684 62.100 -0.033 0.000 1.074 335 T CB 0.585 69.430 68.868 -0.037 0.000 0.984 335 T HN 1.055 nan 8.240 nan 0.000 0.495 336 I N -1.271 119.253 120.570 -0.076 0.000 2.802 336 I HA 0.684 4.854 4.170 0.001 0.000 0.298 336 I C -0.555 175.495 176.117 -0.113 0.000 1.176 336 I CA -1.143 60.103 61.300 -0.090 0.000 1.025 336 I CB 2.416 40.364 38.000 -0.086 0.000 1.243 336 I HN 0.696 nan 8.210 nan 0.000 0.424 337 S N 5.100 120.727 115.700 -0.121 0.000 2.457 337 S HA 0.540 5.011 4.470 0.001 0.000 0.289 337 S C -1.690 172.789 174.600 -0.201 0.000 1.163 337 S CA -1.428 56.674 58.200 -0.165 0.000 1.078 337 S CB 1.084 64.206 63.200 -0.130 0.000 0.987 337 S HN 0.679 nan 8.310 nan 0.000 0.482 338 P HA 0.125 nan 4.420 nan 0.000 0.244 338 P C 0.213 177.316 177.300 -0.327 0.000 1.211 338 P CA 0.163 63.009 63.100 -0.423 0.000 0.760 338 P CB -0.385 30.813 31.700 -0.836 0.000 0.961 339 A N 0.797 123.497 122.820 -0.200 0.000 2.340 339 A HA 0.339 4.660 4.320 0.001 0.000 0.268 339 A C 1.713 179.276 177.584 -0.035 0.000 1.100 339 A CA 0.147 52.172 52.037 -0.021 0.000 0.803 339 A CB 0.387 19.390 19.000 0.005 0.000 1.043 339 A HN 0.178 nan 8.150 nan 0.000 0.488 340 S N 1.937 117.602 115.700 -0.057 0.000 2.406 340 S HA -0.153 4.318 4.470 0.001 0.000 0.228 340 S C 1.581 176.195 174.600 0.023 0.000 1.020 340 S CA 1.335 59.513 58.200 -0.036 0.000 0.965 340 S CB -0.689 62.497 63.200 -0.023 0.000 0.798 340 S HN 1.201 nan 8.310 nan 0.000 0.488 341 L N -0.232 121.008 121.223 0.029 0.000 2.610 341 L HA 0.329 4.670 4.340 0.001 0.000 0.232 341 L C 1.157 178.034 176.870 0.012 0.000 1.149 341 L CA 0.785 55.642 54.840 0.029 0.000 0.872 341 L CB -0.586 41.493 42.059 0.034 0.000 0.992 341 L HN 0.236 nan 8.230 nan 0.000 0.447 342 N N -0.459 118.241 118.700 -0.001 0.000 2.236 342 N HA 0.077 4.818 4.740 0.001 0.000 0.196 342 N C 1.634 177.141 175.510 -0.004 0.000 1.114 342 N CA -0.166 52.876 53.050 -0.013 0.000 0.859 342 N CB 0.291 38.757 38.487 -0.035 0.000 0.982 342 N HN 0.322 nan 8.380 nan 0.000 0.493 343 L N 1.757 122.985 121.223 0.009 0.000 1.997 343 L HA -0.347 3.994 4.340 0.001 0.000 0.227 343 L C 2.339 179.226 176.870 0.027 0.000 1.087 343 L CA 2.005 56.858 54.840 0.023 0.000 0.797 343 L CB -0.476 41.603 42.059 0.034 0.000 0.902 343 L HN 0.300 nan 8.230 nan 0.000 0.441 344 E N -0.554 119.661 120.200 0.025 0.000 2.086 344 E HA -0.282 4.069 4.350 0.001 0.000 0.205 344 E C 2.026 178.639 176.600 0.023 0.000 1.027 344 E CA 2.260 58.676 56.400 0.026 0.000 0.830 344 E CB 0.042 29.754 29.700 0.019 0.000 0.751 344 E HN 0.496 nan 8.360 nan 0.000 0.456 345 E N -0.704 119.499 120.200 0.006 0.000 2.086 345 E HA -0.084 4.267 4.350 0.001 0.000 0.190 345 E C 2.335 178.932 176.600 -0.005 0.000 0.975 345 E CA 1.134 57.532 56.400 -0.004 0.000 0.813 345 E CB -0.306 29.375 29.700 -0.031 0.000 0.768 345 E HN 0.262 nan 8.360 nan 0.000 0.457 346 T N 2.517 117.064 114.554 -0.012 0.000 2.607 346 T HA -0.169 4.182 4.350 0.001 0.000 0.267 346 T C 2.136 176.838 174.700 0.003 0.000 1.049 346 T CA 1.238 63.328 62.100 -0.016 0.000 1.162 346 T CB -0.390 68.466 68.868 -0.019 0.000 0.863 346 T HN 0.070 nan 8.240 nan 0.000 0.424 347 L N 0.548 121.791 121.223 0.034 0.000 2.043 347 L HA -0.159 4.182 4.340 0.001 0.000 0.212 347 L C 2.883 179.774 176.870 0.035 0.000 1.075 347 L CA 1.194 56.070 54.840 0.061 0.000 0.752 347 L CB -0.711 41.406 42.059 0.096 0.000 0.891 347 L HN 0.230 nan 8.230 nan 0.000 0.432 348 S N -1.045 114.684 115.700 0.049 0.000 2.383 348 S HA -0.185 4.286 4.470 0.001 0.000 0.229 348 S C 1.962 176.630 174.600 0.114 0.000 1.030 348 S CA 1.900 60.146 58.200 0.077 0.000 1.002 348 S CB -0.176 63.067 63.200 0.071 0.000 0.829 348 S HN 0.499 nan 8.310 nan 0.000 0.467 349 T N 1.993 116.602 114.554 0.092 0.000 2.852 349 T HA 0.081 4.432 4.350 0.001 0.000 0.256 349 T C 1.606 176.357 174.700 0.086 0.000 1.038 349 T CA 0.617 62.817 62.100 0.168 0.000 1.141 349 T CB -0.243 68.714 68.868 0.149 0.000 0.869 349 T HN 0.164 nan 8.240 nan 0.000 0.439 350 L N 1.461 122.637 121.223 -0.079 0.000 2.127 350 L HA -0.023 4.318 4.340 0.001 0.000 0.211 350 L C 2.483 179.193 176.870 -0.265 0.000 1.089 350 L CA 1.542 56.244 54.840 -0.231 0.000 0.757 350 L CB -1.229 40.489 42.059 -0.569 0.000 0.899 350 L HN 0.224 nan 8.230 nan 0.000 0.434 351 E N -1.143 118.916 120.200 -0.235 0.000 2.046 351 E HA -0.254 4.097 4.350 0.001 0.000 0.190 351 E C 2.276 178.917 176.600 0.068 0.000 0.982 351 E CA 1.094 57.458 56.400 -0.060 0.000 0.800 351 E CB -0.373 29.347 29.700 0.034 0.000 0.756 351 E HN 0.443 nan 8.360 nan 0.000 0.449 352 Y N 0.402 120.672 120.300 -0.051 0.000 2.145 352 Y HA -0.124 4.427 4.550 0.001 0.000 0.286 352 Y C 2.051 177.863 175.900 -0.146 0.000 1.145 352 Y CA 2.004 60.032 58.100 -0.120 0.000 1.148 352 Y CB -0.763 37.585 38.460 -0.188 0.000 0.981 352 Y HN 0.108 nan 8.280 nan 0.000 0.507 353 A N -1.104 121.861 122.820 0.241 0.000 1.930 353 A HA -0.201 4.120 4.320 0.001 0.000 0.217 353 A C 2.026 179.764 177.584 0.257 0.000 1.175 353 A CA 1.798 53.979 52.037 0.240 0.000 0.627 353 A CB -1.184 17.977 19.000 0.268 0.000 0.815 353 A HN 0.708 nan 8.150 nan 0.000 0.443 354 H N -0.472 118.695 119.070 0.163 0.000 2.326 354 H HA 0.016 4.573 4.556 0.002 0.000 0.301 354 H C 2.245 177.513 175.328 -0.101 0.000 1.081 354 H CA 1.851 57.850 56.048 -0.081 0.000 1.334 354 H CB -0.076 29.601 29.762 -0.141 0.000 1.385 354 H HN 0.391 nan 8.280 nan 0.000 0.504 355 R N -0.355 120.113 120.500 -0.053 0.000 2.127 355 R HA -0.085 4.256 4.340 0.001 0.000 0.238 355 R C 2.281 178.453 176.300 -0.213 0.000 1.134 355 R CA 0.983 56.996 56.100 -0.145 0.000 0.975 355 R CB -0.197 29.996 30.300 -0.178 0.000 0.865 355 R HN 0.391 nan 8.270 nan 0.000 0.447 356 A N 1.010 123.701 122.820 -0.215 0.000 2.119 356 A HA -0.095 4.226 4.320 0.001 0.000 0.217 356 A C 1.421 178.922 177.584 -0.139 0.000 1.153 356 A CA 0.854 52.777 52.037 -0.190 0.000 0.692 356 A CB -0.135 18.769 19.000 -0.160 0.000 0.799 356 A HN 0.168 nan 8.150 nan 0.000 0.458 357 K N 0.054 120.348 120.400 -0.178 0.000 2.585 357 K HA -0.123 4.197 4.320 0.001 0.000 0.194 357 K C 0.348 176.860 176.600 -0.147 0.000 1.037 357 K CA 1.344 57.526 56.287 -0.175 0.000 0.964 357 K CB -0.311 32.004 32.500 -0.308 0.000 0.787 357 K HN 0.670 nan 8.250 nan 0.000 0.488 358 N N 0.143 118.759 118.700 -0.139 0.000 2.254 358 N HA 0.131 4.872 4.740 0.001 0.000 0.190 358 N C 0.178 175.641 175.510 -0.078 0.000 1.107 358 N CA -0.210 52.776 53.050 -0.106 0.000 0.869 358 N CB 0.410 38.831 38.487 -0.109 0.000 0.983 358 N HN 0.004 nan 8.380 nan 0.000 0.487 359 I N 1.338 121.864 120.570 -0.074 0.000 2.813 359 I HA -0.033 4.138 4.170 0.001 0.000 0.287 359 I C -0.287 175.813 176.117 -0.028 0.000 1.196 359 I CA 0.287 61.558 61.300 -0.049 0.000 1.421 359 I CB 0.582 38.558 38.000 -0.040 0.000 1.365 359 I HN -0.031 nan 8.210 nan 0.000 0.591 360 L N 6.478 127.693 121.223 -0.014 0.000 2.343 360 L HA 0.420 4.761 4.340 0.001 0.000 0.278 360 L C -0.444 176.430 176.870 0.006 0.000 0.996 360 L CA -0.243 54.592 54.840 -0.009 0.000 0.831 360 L CB 1.226 43.277 42.059 -0.013 0.000 1.232 360 L HN 0.607 nan 8.230 nan 0.000 0.413 361 N N 2.663 121.366 118.700 0.005 0.000 2.502 361 N HA 0.532 5.273 4.740 0.001 0.000 0.280 361 N C -0.775 174.733 175.510 -0.003 0.000 1.223 361 N CA -0.968 52.089 53.050 0.011 0.000 0.966 361 N CB 0.882 39.379 38.487 0.016 0.000 1.203 361 N HN 0.392 nan 8.380 nan 0.000 0.565 362 K N 0.000 120.399 120.400 -0.001 0.000 2.780 362 K HA 0.000 4.321 4.320 0.001 0.000 0.191 362 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 362 K CB 0.000 32.479 32.500 -0.036 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543